------------------------------------------------------- Amber 24 PMEMD 2024 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 24 | Compiled date/time: Tue Feb 17 11:14:17 2026 | Run on 05/07/2026 at 11:10:01 | Executable path: pmemd.cuda | Working directory: /home/nora/SU/AMBER/MD | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: 4_MD.in | MDOUT: 4_MD.out | INPCRD: 3_Equil.rst7 | PARM: 1RDE.prmtop | RESTRT: 4_MD.rst7 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 4_MD.nc | MDINFO: mdinfo | MDFRC: mdfrc Here is the input file: Production MD at 300 K and 1 atm &cntrl imin=0, irest=1, ntx=5, nstlim=12500000, dt=0.002, ntc=2, ntf=2, temp0=300.0, ntpr=10000, ntwx=10000, ntwr=500000, ioutfm=1, ntb=2, pres0=1.0, ntp=1, taup=2.0, cut=10.0, ntt=3, gamma_ln=1.0, ig=-1, ntr=0, / Note: ig = -1. Setting random seed to 420697 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 18.0.0 | | 03/25/2018 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | Version 18 performance extensions by: | David Cerutti (Rutgers) | | Precision model in use: | [SPFP] - Single Precision Forces, 64-bit Fixed Point | Accumulation. (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan | Poole; Scott Le Grand; Ross C. Walker "Routine | microsecond molecular dynamics simulations with | AMBER - Part II: Particle Mesh Ewald", J. Chem. | Theory Comput., 2013, 9 (9), pp3878-3888, | DOI: 10.1021/ct400314y. | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: not set | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: NVIDIA GeForce RTX 3070 | CUDA Device Global Mem Size: 7840 MB | CUDA Device Num Multiprocessors: 46 | CUDA Device Core Freq: 1.73 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 21.681 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/26 Time = 14:28:28 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | INFO: Virtual site frames will be inferred from bonding patterns. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting box info from netcdf restart file NATOM = 13418 NTYPES = 17 NBONH = 9860 MBONA = 3582 NTHETH = 410 MTHETA = 547 NPHIH = 890 MPHIA = 1234 NHPARM = 0 NPARM = 0 NNB = 25340 NRES = 3258 NBONA = 3582 NTHETA = 547 NPHIA = 1234 NUMBND = 41 NUMANG = 76 NPTRA = 67 NATYP = 29 NPHB = 0 IFBOX = 1 NMXRS = 34 IFCAP = 0 NEXTRA = 3229 NCOPY = 0 | Coordinate Index Table dimensions: 8 8 7 | Direct force subcell size = 6.0939 5.9820 6.1945 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 10000, ntrx = 1, ntwr = 500000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 12500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 420697 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 10000 Extra-points options: frameon = 1, chngmask= 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 48.751 Box Y = 47.856 Box Z = 43.362 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 56 NFFT2 = 48 NFFT3 = 48 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 9860 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 9860 0 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 3582 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 353 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 410 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 410 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 547 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 547 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 890 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 890 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 1234 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 1234 0 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 150.000 ps Number of triangulated 3-point waters found: 3229 Sum of charges from parm topology file = 0.00001776 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 722820 | Integers 1218425 | Nonbonded Pairs Initial Allocation: 4058609 | GPU memory information (estimate): | KB of GPU memory in use: 109180 | KB of CPU memory in use: 28036 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 10000 TIME(PS) = 170.000 TEMP(K) = 298.42 PRESS = -190.4 Etot = -37992.5530 EKtot = 6139.8931 EPtot = -44132.4461 BOND = 141.0771 ANGLE = 272.5975 DIHED = 471.9695 1-4 NB = 121.9468 1-4 EEL = -1362.0050 VDWAALS = 5349.0132 EELEC = -49127.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.9906 VIRIAL = 3342.7163 VOLUME = 100882.3074 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 190.000 TEMP(K) = 301.68 PRESS = -28.1 Etot = -37771.0826 EKtot = 6206.8765 EPtot = -43977.9590 BOND = 131.3559 ANGLE = 238.6695 DIHED = 463.9453 1-4 NB = 111.8268 1-4 EEL = -1365.1274 VDWAALS = 5501.1232 EELEC = -49059.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.9720 VIRIAL = 2974.4811 VOLUME = 101374.3149 Density = 1.0354 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 210.000 TEMP(K) = 300.34 PRESS = -114.1 Etot = -37926.6792 EKtot = 6179.2700 EPtot = -44105.9493 BOND = 121.7691 ANGLE = 271.9652 DIHED = 472.5657 1-4 NB = 115.7103 1-4 EEL = -1348.0392 VDWAALS = 5487.1491 EELEC = -49227.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.6609 VIRIAL = 3142.0200 VOLUME = 101227.5116 Density = 1.0369 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 230.000 TEMP(K) = 296.07 PRESS = 217.1 Etot = -38019.3721 EKtot = 6091.4160 EPtot = -44110.7881 BOND = 128.3128 ANGLE = 268.5356 DIHED = 466.8530 1-4 NB = 117.7631 1-4 EEL = -1351.2566 VDWAALS = 5548.8731 EELEC = -49289.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.3585 VIRIAL = 2407.1837 VOLUME = 101173.8980 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 250.000 TEMP(K) = 291.41 PRESS = -37.8 Etot = -37994.0086 EKtot = 5995.4912 EPtot = -43989.4998 BOND = 145.7231 ANGLE = 250.4785 DIHED = 466.1596 1-4 NB = 119.1095 1-4 EEL = -1354.4120 VDWAALS = 5424.0262 EELEC = -49040.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.0891 VIRIAL = 3004.6189 VOLUME = 101093.7276 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 270.000 TEMP(K) = 303.11 PRESS = -63.3 Etot = -37833.2819 EKtot = 6236.2383 EPtot = -44069.5201 BOND = 146.2661 ANGLE = 265.6282 DIHED = 465.6117 1-4 NB = 114.7889 1-4 EEL = -1366.3199 VDWAALS = 5440.3997 EELEC = -49135.8949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.9511 VIRIAL = 3059.0453 VOLUME = 100993.1670 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 290.000 TEMP(K) = 301.96 PRESS = 102.7 Etot = -37754.7297 EKtot = 6212.6909 EPtot = -43967.4206 BOND = 139.0326 ANGLE = 277.2696 DIHED = 448.0674 1-4 NB = 114.6592 1-4 EEL = -1352.9045 VDWAALS = 5462.6574 EELEC = -49056.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.8694 VIRIAL = 2690.2712 VOLUME = 101334.8308 Density = 1.0358 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 310.000 TEMP(K) = 300.37 PRESS = 55.6 Etot = -37738.6957 EKtot = 6180.0234 EPtot = -43918.7191 BOND = 124.3994 ANGLE = 278.2142 DIHED = 450.6309 1-4 NB = 115.0217 1-4 EEL = -1354.8387 VDWAALS = 5321.7751 EELEC = -48853.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.9152 VIRIAL = 2811.6788 VOLUME = 100953.3065 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 330.000 TEMP(K) = 298.51 PRESS = 277.2 Etot = -37912.8353 EKtot = 6141.7207 EPtot = -44054.5560 BOND = 132.5983 ANGLE = 253.9621 DIHED = 459.3502 1-4 NB = 123.6315 1-4 EEL = -1373.3774 VDWAALS = 5564.7525 EELEC = -49215.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.3918 VIRIAL = 2296.4314 VOLUME = 101080.1958 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 350.000 TEMP(K) = 297.14 PRESS = -65.3 Etot = -37978.0575 EKtot = 6113.4932 EPtot = -44091.5507 BOND = 115.2690 ANGLE = 258.3232 DIHED = 455.2001 1-4 NB = 114.9283 1-4 EEL = -1333.0631 VDWAALS = 5413.2982 EELEC = -49115.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.0017 VIRIAL = 3046.0896 VOLUME = 100783.8903 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 370.000 TEMP(K) = 298.01 PRESS = -266.2 Etot = -37697.5028 EKtot = 6131.4414 EPtot = -43828.9442 BOND = 115.1843 ANGLE = 249.2740 DIHED = 462.8885 1-4 NB = 119.0197 1-4 EEL = -1336.5880 VDWAALS = 5268.4913 EELEC = -48707.2139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.3564 VIRIAL = 3458.3409 VOLUME = 101096.7461 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 390.000 TEMP(K) = 301.40 PRESS = 108.1 Etot = -37728.9193 EKtot = 6201.0898 EPtot = -43930.0091 BOND = 135.9336 ANGLE = 234.6948 DIHED = 462.6628 1-4 NB = 117.6161 1-4 EEL = -1346.7846 VDWAALS = 5375.4132 EELEC = -48909.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.5942 VIRIAL = 2698.3222 VOLUME = 100832.6502 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 410.000 TEMP(K) = 299.99 PRESS = 279.8 Etot = -37748.9494 EKtot = 6172.1431 EPtot = -43921.0925 BOND = 132.7936 ANGLE = 253.3118 DIHED = 470.8494 1-4 NB = 117.4486 1-4 EEL = -1340.2741 VDWAALS = 5534.9101 EELEC = -49090.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.7774 VIRIAL = 2291.7705 VOLUME = 100802.2651 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 430.000 TEMP(K) = 306.98 PRESS = 338.8 Etot = -37718.4728 EKtot = 6315.9390 EPtot = -44034.4117 BOND = 114.8262 ANGLE = 260.0879 DIHED = 448.8521 1-4 NB = 114.2909 1-4 EEL = -1353.7684 VDWAALS = 5544.3334 EELEC = -49163.0338 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2964.0398 VIRIAL = 2225.9229 VOLUME = 100888.4839 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 450.000 TEMP(K) = 297.24 PRESS = -19.0 Etot = -37950.1119 EKtot = 6115.4541 EPtot = -44065.5660 BOND = 129.4838 ANGLE = 261.7293 DIHED = 476.6791 1-4 NB = 114.6636 1-4 EEL = -1365.7715 VDWAALS = 5459.3240 EELEC = -49141.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2842.2571 VIRIAL = 2883.6167 VOLUME = 100874.6650 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 470.000 TEMP(K) = 300.32 PRESS = 187.4 Etot = -37761.5194 EKtot = 6178.8389 EPtot = -43940.3583 BOND = 122.2240 ANGLE = 251.1641 DIHED = 460.1791 1-4 NB = 116.4388 1-4 EEL = -1346.0488 VDWAALS = 5430.0172 EELEC = -48974.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.4096 VIRIAL = 2478.0820 VOLUME = 100904.2350 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 490.000 TEMP(K) = 302.96 PRESS = 198.1 Etot = -37687.7927 EKtot = 6233.3101 EPtot = -43921.1028 BOND = 110.7245 ANGLE = 287.5935 DIHED = 467.5856 1-4 NB = 119.4709 1-4 EEL = -1328.2837 VDWAALS = 5487.5370 EELEC = -49065.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.8452 VIRIAL = 2486.5464 VOLUME = 101053.1899 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 510.000 TEMP(K) = 299.31 PRESS = 263.6 Etot = -37842.2575 EKtot = 6158.0566 EPtot = -44000.3141 BOND = 123.4491 ANGLE = 268.3163 DIHED = 459.3022 1-4 NB = 115.0698 1-4 EEL = -1349.6675 VDWAALS = 5510.9166 EELEC = -49127.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.5696 VIRIAL = 2306.8149 VOLUME = 100292.5899 Density = 1.0465 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 530.000 TEMP(K) = 300.54 PRESS = -324.7 Etot = -37972.2635 EKtot = 6183.3784 EPtot = -44155.6419 BOND = 118.2452 ANGLE = 260.5828 DIHED = 465.5415 1-4 NB = 113.8217 1-4 EEL = -1372.0564 VDWAALS = 5391.0050 EELEC = -49132.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2896.0760 VIRIAL = 3602.2129 VOLUME = 100734.5192 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 200000 TIME(PS) = 550.000 TEMP(K) = 301.86 PRESS = 67.1 Etot = -37758.8358 EKtot = 6210.5859 EPtot = -43969.4218 BOND = 135.5960 ANGLE = 281.9907 DIHED = 464.6993 1-4 NB = 113.7017 1-4 EEL = -1367.1163 VDWAALS = 5359.1565 EELEC = -48957.4497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.4759 VIRIAL = 2754.4029 VOLUME = 100792.9893 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 210000 TIME(PS) = 570.000 TEMP(K) = 298.17 PRESS = 145.6 Etot = -37915.3911 EKtot = 6134.6167 EPtot = -44050.0078 BOND = 131.8284 ANGLE = 270.5479 DIHED = 448.2765 1-4 NB = 115.9274 1-4 EEL = -1356.6707 VDWAALS = 5533.3180 EELEC = -49193.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.5902 VIRIAL = 2565.1446 VOLUME = 100658.8809 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 220000 TIME(PS) = 590.000 TEMP(K) = 302.66 PRESS = -176.0 Etot = -37853.5594 EKtot = 6227.1382 EPtot = -44080.6976 BOND = 126.4258 ANGLE = 266.8342 DIHED = 460.7358 1-4 NB = 114.2670 1-4 EEL = -1356.9972 VDWAALS = 5337.4415 EELEC = -49029.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.6653 VIRIAL = 3307.0790 VOLUME = 100386.7617 Density = 1.0456 ------------------------------------------------------------------------------ NSTEP = 230000 TIME(PS) = 610.000 TEMP(K) = 299.95 PRESS = 242.7 Etot = -37940.9130 EKtot = 6171.2437 EPtot = -44112.1567 BOND = 127.5184 ANGLE = 251.8880 DIHED = 455.0951 1-4 NB = 114.2195 1-4 EEL = -1352.3338 VDWAALS = 5650.5105 EELEC = -49359.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.2069 VIRIAL = 2361.9220 VOLUME = 101397.3781 Density = 1.0351 ------------------------------------------------------------------------------ NSTEP = 240000 TIME(PS) = 630.000 TEMP(K) = 301.34 PRESS = -70.7 Etot = -37875.4746 EKtot = 6199.9268 EPtot = -44075.4014 BOND = 140.0718 ANGLE = 274.7024 DIHED = 457.5622 1-4 NB = 119.7479 1-4 EEL = -1370.9357 VDWAALS = 5339.6010 EELEC = -49036.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.2315 VIRIAL = 3085.8773 VOLUME = 101365.9252 Density = 1.0355 ------------------------------------------------------------------------------ NSTEP = 250000 TIME(PS) = 650.000 TEMP(K) = 301.84 PRESS = -255.5 Etot = -37802.0519 EKtot = 6210.1733 EPtot = -44012.2252 BOND = 116.5893 ANGLE = 283.9042 DIHED = 460.9779 1-4 NB = 114.2063 1-4 EEL = -1339.3733 VDWAALS = 5396.3108 EELEC = -49044.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.0748 VIRIAL = 3508.0785 VOLUME = 101328.9496 Density = 1.0358 ------------------------------------------------------------------------------ NSTEP = 260000 TIME(PS) = 670.000 TEMP(K) = 299.22 PRESS = -118.2 Etot = -37683.4094 EKtot = 6156.2603 EPtot = -43839.6696 BOND = 129.4031 ANGLE = 236.9862 DIHED = 447.7737 1-4 NB = 122.5197 1-4 EEL = -1349.8818 VDWAALS = 5285.2585 EELEC = -48711.7290 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.4614 VIRIAL = 3192.3862 VOLUME = 101070.7736 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 270000 TIME(PS) = 690.000 TEMP(K) = 300.02 PRESS = 226.6 Etot = -37814.1941 EKtot = 6172.6792 EPtot = -43986.8733 BOND = 124.1959 ANGLE = 256.3190 DIHED = 446.9931 1-4 NB = 123.5209 1-4 EEL = -1349.4230 VDWAALS = 5534.6719 EELEC = -49123.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.6199 VIRIAL = 2383.1654 VOLUME = 101051.6547 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 280000 TIME(PS) = 710.000 TEMP(K) = 297.09 PRESS = -86.8 Etot = -37820.4483 EKtot = 6112.4976 EPtot = -43932.9459 BOND = 121.1305 ANGLE = 276.7350 DIHED = 453.4782 1-4 NB = 120.4565 1-4 EEL = -1354.9736 VDWAALS = 5445.7408 EELEC = -48995.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.5672 VIRIAL = 3075.4722 VOLUME = 100796.5446 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 290000 TIME(PS) = 730.000 TEMP(K) = 301.06 PRESS = 38.0 Etot = -37850.9237 EKtot = 6194.1011 EPtot = -44045.0247 BOND = 122.9626 ANGLE = 250.4487 DIHED = 456.3627 1-4 NB = 118.4780 1-4 EEL = -1346.1678 VDWAALS = 5427.0564 EELEC = -49074.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.6575 VIRIAL = 2806.5955 VOLUME = 101125.5057 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 300000 TIME(PS) = 750.000 TEMP(K) = 298.84 PRESS = -107.5 Etot = -37916.8710 EKtot = 6148.4536 EPtot = -44065.3246 BOND = 135.7033 ANGLE = 269.4035 DIHED = 445.1319 1-4 NB = 120.4403 1-4 EEL = -1357.2764 VDWAALS = 5362.7943 EELEC = -49041.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.1495 VIRIAL = 3161.9274 VOLUME = 100724.8149 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 310000 TIME(PS) = 770.000 TEMP(K) = 300.95 PRESS = 89.6 Etot = -37896.8201 EKtot = 6191.8828 EPtot = -44088.7029 BOND = 120.1901 ANGLE = 291.2193 DIHED = 443.9021 1-4 NB = 126.8594 1-4 EEL = -1358.6874 VDWAALS = 5443.1124 EELEC = -49155.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.7585 VIRIAL = 2727.6204 VOLUME = 100826.6041 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 320000 TIME(PS) = 790.000 TEMP(K) = 297.86 PRESS = 384.9 Etot = -37961.4934 EKtot = 6128.3540 EPtot = -44089.8474 BOND = 127.1975 ANGLE = 233.8156 DIHED = 457.8566 1-4 NB = 117.5721 1-4 EEL = -1336.7552 VDWAALS = 5570.0700 EELEC = -49259.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.1340 VIRIAL = 2091.5606 VOLUME = 100659.6070 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 330000 TIME(PS) = 810.000 TEMP(K) = 304.53 PRESS = -114.1 Etot = -37834.4537 EKtot = 6265.5620 EPtot = -44100.0158 BOND = 136.3484 ANGLE = 281.1683 DIHED = 460.0709 1-4 NB = 115.1195 1-4 EEL = -1383.7033 VDWAALS = 5386.5777 EELEC = -49095.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.2153 VIRIAL = 3205.3694 VOLUME = 100364.6888 Density = 1.0458 ------------------------------------------------------------------------------ NSTEP = 340000 TIME(PS) = 830.000 TEMP(K) = 299.43 PRESS = -240.4 Etot = -37850.6402 EKtot = 6160.6460 EPtot = -44011.2862 BOND = 147.4658 ANGLE = 270.4840 DIHED = 455.8696 1-4 NB = 118.3370 1-4 EEL = -1359.7490 VDWAALS = 5270.9457 EELEC = -48914.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.5585 VIRIAL = 3382.5475 VOLUME = 100582.6654 Density = 1.0435 ------------------------------------------------------------------------------ NSTEP = 350000 TIME(PS) = 850.000 TEMP(K) = 303.74 PRESS = -162.0 Etot = -37899.6325 EKtot = 6249.1909 EPtot = -44148.8234 BOND = 140.2554 ANGLE = 270.1753 DIHED = 458.2178 1-4 NB = 113.5873 1-4 EEL = -1358.1819 VDWAALS = 5398.3156 EELEC = -49171.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3003.4167 VIRIAL = 3356.2871 VOLUME = 100874.7828 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 360000 TIME(PS) = 870.000 TEMP(K) = 299.91 PRESS = -167.2 Etot = -37796.1084 EKtot = 6170.5239 EPtot = -43966.6323 BOND = 132.7472 ANGLE = 247.4519 DIHED = 466.5383 1-4 NB = 125.5222 1-4 EEL = -1351.4635 VDWAALS = 5267.3551 EELEC = -48854.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.0829 VIRIAL = 3282.8531 VOLUME = 100491.0539 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 370000 TIME(PS) = 890.000 TEMP(K) = 296.18 PRESS = 198.4 Etot = -37852.8177 EKtot = 6093.7769 EPtot = -43946.5946 BOND = 132.7982 ANGLE = 274.3730 DIHED = 464.7213 1-4 NB = 119.2018 1-4 EEL = -1356.4193 VDWAALS = 5469.1020 EELEC = -49050.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.9923 VIRIAL = 2465.2435 VOLUME = 100996.7382 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 380000 TIME(PS) = 910.000 TEMP(K) = 297.53 PRESS = -110.1 Etot = -37837.1578 EKtot = 6121.4326 EPtot = -43958.5904 BOND = 107.3912 ANGLE = 255.3698 DIHED = 444.7882 1-4 NB = 114.6050 1-4 EEL = -1322.3048 VDWAALS = 5322.2567 EELEC = -48880.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.4933 VIRIAL = 3164.4377 VOLUME = 100910.2511 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 390000 TIME(PS) = 930.000 TEMP(K) = 304.82 PRESS = 227.3 Etot = -37727.7890 EKtot = 6271.5806 EPtot = -43999.3696 BOND = 122.7676 ANGLE = 280.6005 DIHED = 449.1377 1-4 NB = 121.1000 1-4 EEL = -1344.4091 VDWAALS = 5542.4618 EELEC = -49171.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.7794 VIRIAL = 2444.7323 VOLUME = 101492.5903 Density = 1.0342 ------------------------------------------------------------------------------ NSTEP = 400000 TIME(PS) = 950.000 TEMP(K) = 298.21 PRESS = 120.7 Etot = -37858.0521 EKtot = 6135.5566 EPtot = -43993.6088 BOND = 133.6550 ANGLE = 277.2448 DIHED = 460.1582 1-4 NB = 115.3834 1-4 EEL = -1356.6328 VDWAALS = 5471.9593 EELEC = -49095.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.3370 VIRIAL = 2642.8671 VOLUME = 101112.4249 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 410000 TIME(PS) = 970.000 TEMP(K) = 303.99 PRESS = -83.6 Etot = -37860.1360 EKtot = 6254.3149 EPtot = -44114.4510 BOND = 126.0702 ANGLE = 250.7863 DIHED = 460.0354 1-4 NB = 113.9632 1-4 EEL = -1355.1894 VDWAALS = 5453.5511 EELEC = -49163.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.0133 VIRIAL = 3125.1277 VOLUME = 100834.1894 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 420000 TIME(PS) = 990.000 TEMP(K) = 299.29 PRESS = -8.6 Etot = -37944.9281 EKtot = 6157.7202 EPtot = -44102.6483 BOND = 119.4042 ANGLE = 274.5137 DIHED = 448.4671 1-4 NB = 124.6509 1-4 EEL = -1361.1972 VDWAALS = 5412.6556 EELEC = -49121.1426 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.9944 VIRIAL = 2935.6736 VOLUME = 100870.2710 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 430000 TIME(PS) = 1010.000 TEMP(K) = 300.14 PRESS = 22.6 Etot = -37927.5251 EKtot = 6175.1318 EPtot = -44102.6569 BOND = 119.8497 ANGLE = 266.7656 DIHED = 454.5097 1-4 NB = 122.3667 1-4 EEL = -1347.1168 VDWAALS = 5418.1739 EELEC = -49137.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.6184 VIRIAL = 2862.4305 VOLUME = 100840.6569 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 440000 TIME(PS) = 1030.000 TEMP(K) = 296.18 PRESS = 167.3 Etot = -37878.9402 EKtot = 6093.6924 EPtot = -43972.6326 BOND = 124.6564 ANGLE = 257.4335 DIHED = 455.6705 1-4 NB = 115.9963 1-4 EEL = -1343.7828 VDWAALS = 5456.0554 EELEC = -49038.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.1566 VIRIAL = 2542.5785 VOLUME = 100943.3895 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 450000 TIME(PS) = 1050.000 TEMP(K) = 297.45 PRESS = -141.7 Etot = -37910.1516 EKtot = 6119.7920 EPtot = -44029.9436 BOND = 116.3022 ANGLE = 256.5819 DIHED = 455.5560 1-4 NB = 110.8160 1-4 EEL = -1343.1445 VDWAALS = 5327.2307 EELEC = -48953.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.4354 VIRIAL = 3195.8828 VOLUME = 100791.3188 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 460000 TIME(PS) = 1070.000 TEMP(K) = 300.98 PRESS = -453.9 Etot = -37889.5273 EKtot = 6192.4678 EPtot = -44081.9950 BOND = 116.1923 ANGLE = 282.7126 DIHED = 452.7370 1-4 NB = 112.0241 1-4 EEL = -1358.3226 VDWAALS = 5306.6235 EELEC = -48993.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.7265 VIRIAL = 3915.2894 VOLUME = 101070.0778 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 470000 TIME(PS) = 1090.000 TEMP(K) = 303.35 PRESS = 439.9 Etot = -37715.3316 EKtot = 6241.1440 EPtot = -43956.4757 BOND = 126.0369 ANGLE = 268.9614 DIHED = 451.7742 1-4 NB = 120.9163 1-4 EEL = -1351.2801 VDWAALS = 5638.2143 EELEC = -49211.0988 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.8063 VIRIAL = 1985.9548 VOLUME = 101258.5455 Density = 1.0366 ------------------------------------------------------------------------------ NSTEP = 480000 TIME(PS) = 1110.000 TEMP(K) = 299.66 PRESS = 69.5 Etot = -37942.4138 EKtot = 6165.2681 EPtot = -44107.6819 BOND = 125.7065 ANGLE = 280.7805 DIHED = 452.0897 1-4 NB = 109.9923 1-4 EEL = -1352.5045 VDWAALS = 5465.1116 EELEC = -49188.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.3831 VIRIAL = 2764.8363 VOLUME = 101027.7266 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 490000 TIME(PS) = 1130.000 TEMP(K) = 295.59 PRESS = 206.4 Etot = -37982.1758 EKtot = 6081.4951 EPtot = -44063.6709 BOND = 130.1058 ANGLE = 261.3960 DIHED = 468.6438 1-4 NB = 117.1012 1-4 EEL = -1346.8298 VDWAALS = 5536.0561 EELEC = -49230.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.6815 VIRIAL = 2411.0611 VOLUME = 100467.5131 Density = 1.0447 ------------------------------------------------------------------------------ NSTEP = 500000 TIME(PS) = 1150.000 TEMP(K) = 297.71 PRESS = 2.8 Etot = -37826.8453 EKtot = 6125.1909 EPtot = -43952.0363 BOND = 120.6661 ANGLE = 263.8027 DIHED = 461.7405 1-4 NB = 116.1133 1-4 EEL = -1342.5591 VDWAALS = 5404.4726 EELEC = -48976.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.2975 VIRIAL = 2952.2765 VOLUME = 100927.5990 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 510000 TIME(PS) = 1170.000 TEMP(K) = 298.71 PRESS = 84.2 Etot = -37848.0933 EKtot = 6145.7866 EPtot = -43993.8799 BOND = 125.1361 ANGLE = 256.6192 DIHED = 454.2395 1-4 NB = 116.6222 1-4 EEL = -1324.4888 VDWAALS = 5410.7009 EELEC = -49032.7090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.0776 VIRIAL = 2753.5635 VOLUME = 100901.6725 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 520000 TIME(PS) = 1190.000 TEMP(K) = 299.85 PRESS = 123.2 Etot = -37834.8009 EKtot = 6169.2324 EPtot = -44004.0333 BOND = 124.4195 ANGLE = 265.4998 DIHED = 458.5139 1-4 NB = 120.2053 1-4 EEL = -1360.8544 VDWAALS = 5464.5832 EELEC = -49076.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.3146 VIRIAL = 2626.4195 VOLUME = 101086.6510 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 530000 TIME(PS) = 1210.000 TEMP(K) = 297.57 PRESS = 18.4 Etot = -37919.9773 EKtot = 6122.2378 EPtot = -44042.2151 BOND = 133.4067 ANGLE = 291.3426 DIHED = 450.0821 1-4 NB = 118.1205 1-4 EEL = -1351.6169 VDWAALS = 5433.5386 EELEC = -49117.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.0208 VIRIAL = 2850.1476 VOLUME = 100472.4771 Density = 1.0447 ------------------------------------------------------------------------------ NSTEP = 540000 TIME(PS) = 1230.000 TEMP(K) = 298.51 PRESS = 140.5 Etot = -37933.3411 EKtot = 6141.7456 EPtot = -44075.0867 BOND = 140.0669 ANGLE = 271.5700 DIHED = 460.0290 1-4 NB = 113.8160 1-4 EEL = -1363.4724 VDWAALS = 5520.1486 EELEC = -49217.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.6315 VIRIAL = 2554.8550 VOLUME = 100812.5664 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 550000 TIME(PS) = 1250.000 TEMP(K) = 301.07 PRESS = -47.7 Etot = -37851.3182 EKtot = 6194.3672 EPtot = -44045.6854 BOND = 133.9728 ANGLE = 264.1173 DIHED = 450.1154 1-4 NB = 118.1261 1-4 EEL = -1354.7986 VDWAALS = 5363.8789 EELEC = -49021.0974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.7413 VIRIAL = 3056.6399 VOLUME = 100823.1367 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 560000 TIME(PS) = 1270.000 TEMP(K) = 298.23 PRESS = -14.4 Etot = -37858.6390 EKtot = 6135.8242 EPtot = -43994.4632 BOND = 130.5806 ANGLE = 260.4482 DIHED = 457.9538 1-4 NB = 115.3575 1-4 EEL = -1364.5300 VDWAALS = 5317.3579 EELEC = -48911.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.5769 VIRIAL = 2908.8346 VOLUME = 100698.4514 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 570000 TIME(PS) = 1290.000 TEMP(K) = 297.19 PRESS = 314.7 Etot = -38099.0034 EKtot = 6114.5498 EPtot = -44213.5532 BOND = 118.3182 ANGLE = 269.8412 DIHED = 460.1808 1-4 NB = 113.7059 1-4 EEL = -1373.8444 VDWAALS = 5567.0167 EELEC = -49368.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.7786 VIRIAL = 2204.4967 VOLUME = 100860.5346 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 580000 TIME(PS) = 1310.000 TEMP(K) = 306.39 PRESS = 312.3 Etot = -37712.6891 EKtot = 6303.7466 EPtot = -44016.4357 BOND = 132.1135 ANGLE = 261.0034 DIHED = 448.8467 1-4 NB = 115.6776 1-4 EEL = -1367.5548 VDWAALS = 5404.3517 EELEC = -49010.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2986.4702 VIRIAL = 2306.0467 VOLUME = 100910.7783 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 590000 TIME(PS) = 1330.000 TEMP(K) = 297.93 PRESS = 40.4 Etot = -37949.3924 EKtot = 6129.6436 EPtot = -44079.0360 BOND = 123.7457 ANGLE = 287.9725 DIHED = 455.4834 1-4 NB = 118.5572 1-4 EEL = -1344.2306 VDWAALS = 5371.4318 EELEC = -49091.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.4630 VIRIAL = 2807.4416 VOLUME = 100820.7930 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 600000 TIME(PS) = 1350.000 TEMP(K) = 300.77 PRESS = 375.4 Etot = -37747.1723 EKtot = 6188.0879 EPtot = -43935.2602 BOND = 122.6934 ANGLE = 285.6168 DIHED = 454.4701 1-4 NB = 112.6470 1-4 EEL = -1361.1550 VDWAALS = 5539.7193 EELEC = -49089.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.7807 VIRIAL = 2124.1578 VOLUME = 100882.4808 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 610000 TIME(PS) = 1370.000 TEMP(K) = 298.44 PRESS = -320.0 Etot = -37896.5667 EKtot = 6140.2314 EPtot = -44036.7982 BOND = 116.6268 ANGLE = 264.9208 DIHED = 455.2208 1-4 NB = 119.3974 1-4 EEL = -1356.1183 VDWAALS = 5193.7261 EELEC = -48830.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.4231 VIRIAL = 3623.9928 VOLUME = 100662.6257 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 620000 TIME(PS) = 1390.000 TEMP(K) = 303.75 PRESS = -269.3 Etot = -37796.5948 EKtot = 6249.4678 EPtot = -44046.0625 BOND = 136.6027 ANGLE = 250.0678 DIHED = 478.9829 1-4 NB = 115.4752 1-4 EEL = -1365.7528 VDWAALS = 5348.7643 EELEC = -49010.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.6008 VIRIAL = 3492.8476 VOLUME = 100840.2454 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 630000 TIME(PS) = 1410.000 TEMP(K) = 300.90 PRESS = 9.9 Etot = -37972.8342 EKtot = 6190.8052 EPtot = -44163.6394 BOND = 131.0549 ANGLE = 260.7120 DIHED = 465.7216 1-4 NB = 114.7161 1-4 EEL = -1372.2012 VDWAALS = 5492.8110 EELEC = -49256.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.9167 VIRIAL = 2913.4485 VOLUME = 100864.4703 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 640000 TIME(PS) = 1430.000 TEMP(K) = 295.66 PRESS = -282.9 Etot = -38015.8980 EKtot = 6083.0190 EPtot = -44098.9170 BOND = 127.5413 ANGLE = 244.2717 DIHED = 458.3394 1-4 NB = 121.2234 1-4 EEL = -1341.4634 VDWAALS = 5331.2199 EELEC = -49040.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2875.4895 VIRIAL = 3491.5492 VOLUME = 100850.4083 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 650000 TIME(PS) = 1450.000 TEMP(K) = 298.84 PRESS = 52.3 Etot = -37857.8884 EKtot = 6148.4883 EPtot = -44006.3767 BOND = 139.4416 ANGLE = 277.7426 DIHED = 456.4775 1-4 NB = 124.0587 1-4 EEL = -1370.3593 VDWAALS = 5321.4537 EELEC = -48955.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.6309 VIRIAL = 2839.6376 VOLUME = 100063.7295 Density = 1.0489 ------------------------------------------------------------------------------ NSTEP = 660000 TIME(PS) = 1470.000 TEMP(K) = 299.72 PRESS = 422.5 Etot = -37843.3494 EKtot = 6166.5474 EPtot = -44009.8968 BOND = 135.4534 ANGLE = 249.1320 DIHED = 457.7508 1-4 NB = 111.5888 1-4 EEL = -1378.1608 VDWAALS = 5473.2138 EELEC = -49058.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.5005 VIRIAL = 2004.6887 VOLUME = 100605.4609 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 670000 TIME(PS) = 1490.000 TEMP(K) = 299.37 PRESS = 91.9 Etot = -37827.7986 EKtot = 6159.4155 EPtot = -43987.2142 BOND = 117.5791 ANGLE = 270.0455 DIHED = 451.5852 1-4 NB = 120.5762 1-4 EEL = -1358.2565 VDWAALS = 5390.7613 EELEC = -48979.5050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.6824 VIRIAL = 2688.6744 VOLUME = 100838.7936 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 680000 TIME(PS) = 1510.000 TEMP(K) = 298.68 PRESS = -36.5 Etot = -37708.4310 EKtot = 6145.1514 EPtot = -43853.5824 BOND = 145.8875 ANGLE = 264.9360 DIHED = 453.7870 1-4 NB = 112.8166 1-4 EEL = -1364.2117 VDWAALS = 5309.5647 EELEC = -48776.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.5624 VIRIAL = 3026.9335 VOLUME = 100711.5589 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 690000 TIME(PS) = 1530.000 TEMP(K) = 303.40 PRESS = 401.7 Etot = -37739.7430 EKtot = 6242.2959 EPtot = -43982.0389 BOND = 136.1278 ANGLE = 253.7203 DIHED = 448.7142 1-4 NB = 120.4192 1-4 EEL = -1372.8201 VDWAALS = 5375.0729 EELEC = -48943.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.5823 VIRIAL = 2083.8952 VOLUME = 100626.3590 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 700000 TIME(PS) = 1550.000 TEMP(K) = 300.43 PRESS = -79.1 Etot = -37960.2715 EKtot = 6181.0825 EPtot = -44141.3540 BOND = 130.3172 ANGLE = 270.4532 DIHED = 457.2897 1-4 NB = 115.7347 1-4 EEL = -1352.9304 VDWAALS = 5489.8821 EELEC = -49252.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.7727 VIRIAL = 3053.6854 VOLUME = 100693.7894 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 710000 TIME(PS) = 1570.000 TEMP(K) = 295.44 PRESS = 77.9 Etot = -37889.6545 EKtot = 6078.5796 EPtot = -43968.2341 BOND = 134.8540 ANGLE = 270.8825 DIHED = 460.3498 1-4 NB = 119.5845 1-4 EEL = -1374.0375 VDWAALS = 5361.5236 EELEC = -48941.3910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.4484 VIRIAL = 2738.2160 VOLUME = 100653.3576 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 720000 TIME(PS) = 1590.000 TEMP(K) = 298.86 PRESS = 85.0 Etot = -37649.1791 EKtot = 6148.9561 EPtot = -43798.1352 BOND = 149.1902 ANGLE = 257.1102 DIHED = 447.3946 1-4 NB = 115.7888 1-4 EEL = -1380.2301 VDWAALS = 5375.2978 EELEC = -48762.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.1510 VIRIAL = 2741.5081 VOLUME = 101177.8059 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 730000 TIME(PS) = 1610.000 TEMP(K) = 302.10 PRESS = 293.5 Etot = -37870.3389 EKtot = 6215.5103 EPtot = -44085.8492 BOND = 130.6224 ANGLE = 253.2258 DIHED = 466.3500 1-4 NB = 117.8751 1-4 EEL = -1350.7317 VDWAALS = 5501.8149 EELEC = -49205.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.5520 VIRIAL = 2294.0246 VOLUME = 100600.4232 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 740000 TIME(PS) = 1630.000 TEMP(K) = 298.09 PRESS = -308.8 Etot = -37809.2432 EKtot = 6132.9839 EPtot = -43942.2271 BOND = 136.8099 ANGLE = 294.0276 DIHED = 444.9348 1-4 NB = 119.7165 1-4 EEL = -1371.6567 VDWAALS = 5163.6530 EELEC = -48729.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2857.4734 VIRIAL = 3527.4738 VOLUME = 100482.0311 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 750000 TIME(PS) = 1650.000 TEMP(K) = 299.39 PRESS = 209.8 Etot = -38075.2004 EKtot = 6159.8403 EPtot = -44235.0408 BOND = 128.3147 ANGLE = 250.3394 DIHED = 440.0879 1-4 NB = 119.4775 1-4 EEL = -1355.7572 VDWAALS = 5548.2241 EELEC = -49365.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.8277 VIRIAL = 2447.5346 VOLUME = 101387.7848 Density = 1.0352 ------------------------------------------------------------------------------ NSTEP = 760000 TIME(PS) = 1670.000 TEMP(K) = 303.91 PRESS = -430.5 Etot = -37795.2782 EKtot = 6252.8643 EPtot = -44048.1424 BOND = 131.1245 ANGLE = 268.6416 DIHED = 437.9875 1-4 NB = 115.3948 1-4 EEL = -1367.0647 VDWAALS = 5244.4461 EELEC = -48878.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.1047 VIRIAL = 3901.0636 VOLUME = 100705.5437 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 770000 TIME(PS) = 1690.000 TEMP(K) = 296.05 PRESS = 381.0 Etot = -37896.8252 EKtot = 6091.1504 EPtot = -43987.9756 BOND = 135.5164 ANGLE = 266.7083 DIHED = 446.7835 1-4 NB = 124.6144 1-4 EEL = -1354.8423 VDWAALS = 5506.3171 EELEC = -49113.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.9037 VIRIAL = 2068.7797 VOLUME = 100796.6718 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 780000 TIME(PS) = 1710.000 TEMP(K) = 302.28 PRESS = -364.0 Etot = -37814.6070 EKtot = 6219.3169 EPtot = -44033.9239 BOND = 129.3301 ANGLE = 266.5582 DIHED = 447.1342 1-4 NB = 120.4363 1-4 EEL = -1346.2270 VDWAALS = 5380.7143 EELEC = -49031.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.2443 VIRIAL = 3741.6266 VOLUME = 100831.4678 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 790000 TIME(PS) = 1730.000 TEMP(K) = 301.20 PRESS = 30.7 Etot = -37796.8903 EKtot = 6197.0825 EPtot = -43993.9728 BOND = 132.6295 ANGLE = 261.9041 DIHED = 452.0917 1-4 NB = 116.2509 1-4 EEL = -1355.3827 VDWAALS = 5394.1007 EELEC = -48995.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2970.1292 VIRIAL = 2903.1969 VOLUME = 100933.6918 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 800000 TIME(PS) = 1750.000 TEMP(K) = 304.72 PRESS = -394.6 Etot = -37610.2569 EKtot = 6269.3545 EPtot = -43879.6114 BOND = 152.1817 ANGLE = 258.9780 DIHED = 466.4867 1-4 NB = 120.4948 1-4 EEL = -1363.5244 VDWAALS = 5178.8286 EELEC = -48693.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.5256 VIRIAL = 3838.2069 VOLUME = 100910.3719 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 810000 TIME(PS) = 1770.000 TEMP(K) = 296.26 PRESS = -176.0 Etot = -37946.8885 EKtot = 6095.3760 EPtot = -44042.2645 BOND = 121.2463 ANGLE = 276.2857 DIHED = 452.8509 1-4 NB = 120.7856 1-4 EEL = -1355.1862 VDWAALS = 5336.6812 EELEC = -48994.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.4550 VIRIAL = 3269.5735 VOLUME = 100532.5315 Density = 1.0440 ------------------------------------------------------------------------------ NSTEP = 820000 TIME(PS) = 1790.000 TEMP(K) = 302.62 PRESS = -8.0 Etot = -37844.6255 EKtot = 6226.2290 EPtot = -44070.8545 BOND = 137.1394 ANGLE = 268.5559 DIHED = 445.2538 1-4 NB = 116.4774 1-4 EEL = -1351.6438 VDWAALS = 5405.9578 EELEC = -49092.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.2436 VIRIAL = 2971.5772 VOLUME = 100615.0495 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 830000 TIME(PS) = 1810.000 TEMP(K) = 296.17 PRESS = -390.1 Etot = -37892.5328 EKtot = 6093.4951 EPtot = -43986.0280 BOND = 132.1551 ANGLE = 261.5972 DIHED = 465.6313 1-4 NB = 112.6422 1-4 EEL = -1348.5969 VDWAALS = 5294.3692 EELEC = -48903.8261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2851.5136 VIRIAL = 3700.4796 VOLUME = 100786.6440 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 840000 TIME(PS) = 1830.000 TEMP(K) = 299.44 PRESS = 31.1 Etot = -37830.8742 EKtot = 6160.7764 EPtot = -43991.6506 BOND = 137.9471 ANGLE = 254.5412 DIHED = 461.0858 1-4 NB = 110.2342 1-4 EEL = -1333.9295 VDWAALS = 5494.6421 EELEC = -49116.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.1190 VIRIAL = 2819.2761 VOLUME = 100896.0972 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 850000 TIME(PS) = 1850.000 TEMP(K) = 303.68 PRESS = -9.2 Etot = -37955.6006 EKtot = 6247.9307 EPtot = -44203.5313 BOND = 132.6564 ANGLE = 277.2324 DIHED = 444.4726 1-4 NB = 120.3532 1-4 EEL = -1348.2937 VDWAALS = 5396.8309 EELEC = -49226.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2994.2070 VIRIAL = 3014.1716 VOLUME = 100563.2122 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 860000 TIME(PS) = 1870.000 TEMP(K) = 295.89 PRESS = -348.9 Etot = -37945.0932 EKtot = 6087.7261 EPtot = -44032.8193 BOND = 124.6175 ANGLE = 262.7104 DIHED = 454.2478 1-4 NB = 119.9604 1-4 EEL = -1351.1500 VDWAALS = 5283.4056 EELEC = -48926.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2831.3694 VIRIAL = 3590.1504 VOLUME = 100731.0933 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 870000 TIME(PS) = 1890.000 TEMP(K) = 301.26 PRESS = 88.6 Etot = -37876.1189 EKtot = 6198.2959 EPtot = -44074.4148 BOND = 138.2322 ANGLE = 278.1411 DIHED = 447.8267 1-4 NB = 120.5111 1-4 EEL = -1347.3944 VDWAALS = 5444.2653 EELEC = -49155.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.6694 VIRIAL = 2694.7820 VOLUME = 100824.3710 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 880000 TIME(PS) = 1910.000 TEMP(K) = 293.63 PRESS = 32.5 Etot = -37971.1195 EKtot = 6041.2603 EPtot = -44012.3797 BOND = 123.5380 ANGLE = 257.1142 DIHED = 451.1758 1-4 NB = 110.0890 1-4 EEL = -1338.5472 VDWAALS = 5384.8303 EELEC = -49000.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2831.5427 VIRIAL = 2760.7250 VOLUME = 100789.0956 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 890000 TIME(PS) = 1930.000 TEMP(K) = 301.68 PRESS = -50.0 Etot = -37778.5952 EKtot = 6206.9365 EPtot = -43985.5317 BOND = 144.6569 ANGLE = 242.4953 DIHED = 458.5693 1-4 NB = 119.0274 1-4 EEL = -1332.1617 VDWAALS = 5407.5844 EELEC = -49025.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.9361 VIRIAL = 3059.9981 VOLUME = 100929.7010 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 900000 TIME(PS) = 1950.000 TEMP(K) = 297.63 PRESS = -393.4 Etot = -37846.8115 EKtot = 6123.5454 EPtot = -43970.3569 BOND = 122.6222 ANGLE = 262.6669 DIHED = 451.4984 1-4 NB = 114.0904 1-4 EEL = -1345.7964 VDWAALS = 5217.8652 EELEC = -48793.3036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.1575 VIRIAL = 3732.3278 VOLUME = 100689.0382 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 910000 TIME(PS) = 1970.000 TEMP(K) = 298.92 PRESS = -133.8 Etot = -37826.1633 EKtot = 6150.1729 EPtot = -43976.3361 BOND = 122.4599 ANGLE = 280.9169 DIHED = 454.3078 1-4 NB = 114.4854 1-4 EEL = -1332.6746 VDWAALS = 5306.7039 EELEC = -48922.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2857.7923 VIRIAL = 3147.8397 VOLUME = 100380.7794 Density = 1.0456 ------------------------------------------------------------------------------ NSTEP = 920000 TIME(PS) = 1990.000 TEMP(K) = 303.03 PRESS = 150.0 Etot = -37643.1256 EKtot = 6234.6270 EPtot = -43877.7526 BOND = 132.3136 ANGLE = 267.5285 DIHED = 459.5230 1-4 NB = 118.3885 1-4 EEL = -1356.7473 VDWAALS = 5409.1629 EELEC = -48907.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.6203 VIRIAL = 2577.7470 VOLUME = 100947.4289 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 930000 TIME(PS) = 2010.000 TEMP(K) = 295.91 PRESS = -245.3 Etot = -37887.2070 EKtot = 6088.2280 EPtot = -43975.4350 BOND = 133.7286 ANGLE = 243.9413 DIHED = 453.6138 1-4 NB = 113.0213 1-4 EEL = -1344.3763 VDWAALS = 5284.7189 EELEC = -48860.0827 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2882.1099 VIRIAL = 3415.9926 VOLUME = 100804.2842 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 940000 TIME(PS) = 2030.000 TEMP(K) = 301.47 PRESS = -420.6 Etot = -38042.5082 EKtot = 6202.5815 EPtot = -44245.0898 BOND = 134.2196 ANGLE = 268.1493 DIHED = 457.6821 1-4 NB = 120.5986 1-4 EEL = -1347.1684 VDWAALS = 5394.6666 EELEC = -49273.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.9714 VIRIAL = 3804.3410 VOLUME = 100904.3067 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 950000 TIME(PS) = 2050.000 TEMP(K) = 299.47 PRESS = -525.3 Etot = -37916.9191 EKtot = 6161.3623 EPtot = -44078.2814 BOND = 140.1546 ANGLE = 277.2112 DIHED = 457.5798 1-4 NB = 115.4327 1-4 EEL = -1352.5760 VDWAALS = 5199.4950 EELEC = -48915.5787 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.5235 VIRIAL = 4075.1476 VOLUME = 100472.8157 Density = 1.0447 ------------------------------------------------------------------------------ NSTEP = 960000 TIME(PS) = 2070.000 TEMP(K) = 298.38 PRESS = -146.4 Etot = -37996.1098 EKtot = 6139.0854 EPtot = -44135.1953 BOND = 123.0419 ANGLE = 267.2923 DIHED = 454.7407 1-4 NB = 122.0132 1-4 EEL = -1357.9687 VDWAALS = 5293.3933 EELEC = -49037.7082 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2854.4724 VIRIAL = 3172.3202 VOLUME = 100576.4630 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 970000 TIME(PS) = 2090.000 TEMP(K) = 302.24 PRESS = -201.1 Etot = -37934.8099 EKtot = 6218.3120 EPtot = -44153.1220 BOND = 117.4379 ANGLE = 278.3187 DIHED = 457.8402 1-4 NB = 115.5113 1-4 EEL = -1328.3499 VDWAALS = 5395.1571 EELEC = -49189.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.5024 VIRIAL = 3397.9836 VOLUME = 100966.0132 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 980000 TIME(PS) = 2110.000 TEMP(K) = 303.15 PRESS = 264.6 Etot = -37920.6853 EKtot = 6237.2144 EPtot = -44157.8996 BOND = 125.1042 ANGLE = 270.4226 DIHED = 463.9956 1-4 NB = 122.1546 1-4 EEL = -1350.5565 VDWAALS = 5619.2271 EELEC = -49408.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.6210 VIRIAL = 2371.2181 VOLUME = 101231.2933 Density = 1.0368 ------------------------------------------------------------------------------ NSTEP = 990000 TIME(PS) = 2130.000 TEMP(K) = 302.98 PRESS = -120.5 Etot = -37784.3568 EKtot = 6233.7148 EPtot = -44018.0716 BOND = 113.7266 ANGLE = 304.9342 DIHED = 448.6817 1-4 NB = 120.5650 1-4 EEL = -1354.8629 VDWAALS = 5310.6111 EELEC = -48961.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2964.1409 VIRIAL = 3225.5067 VOLUME = 100429.7072 Density = 1.0451 ------------------------------------------------------------------------------ NSTEP = 1000000 TIME(PS) = 2150.000 TEMP(K) = 304.62 PRESS = 287.4 Etot = -37682.4086 EKtot = 6267.4141 EPtot = -43949.8226 BOND = 131.0577 ANGLE = 266.3023 DIHED = 446.2113 1-4 NB = 114.3887 1-4 EEL = -1338.8554 VDWAALS = 5508.6315 EELEC = -49077.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2972.1700 VIRIAL = 2345.2815 VOLUME = 101014.1257 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 1010000 TIME(PS) = 2170.000 TEMP(K) = 299.95 PRESS = -424.5 Etot = -37920.0774 EKtot = 6171.1987 EPtot = -44091.2761 BOND = 125.9801 ANGLE = 262.9420 DIHED = 430.8058 1-4 NB = 113.1695 1-4 EEL = -1358.3700 VDWAALS = 5313.2745 EELEC = -48979.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.7210 VIRIAL = 3788.3741 VOLUME = 101101.2980 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 1020000 TIME(PS) = 2190.000 TEMP(K) = 303.26 PRESS = -336.5 Etot = -37724.8606 EKtot = 6239.4331 EPtot = -43964.2937 BOND = 115.6042 ANGLE = 267.5430 DIHED = 465.8483 1-4 NB = 124.0142 1-4 EEL = -1347.8942 VDWAALS = 5371.3488 EELEC = -48960.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2967.9650 VIRIAL = 3701.6408 VOLUME = 100969.3657 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 1030000 TIME(PS) = 2210.000 TEMP(K) = 297.58 PRESS = -20.5 Etot = -37832.5697 EKtot = 6122.5347 EPtot = -43955.1043 BOND = 121.3785 ANGLE = 278.1837 DIHED = 451.3766 1-4 NB = 117.6681 1-4 EEL = -1362.1628 VDWAALS = 5442.0212 EELEC = -49003.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.0067 VIRIAL = 2956.6008 VOLUME = 100726.4678 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 1040000 TIME(PS) = 2230.000 TEMP(K) = 301.08 PRESS = 61.6 Etot = -37880.3920 EKtot = 6194.5200 EPtot = -44074.9120 BOND = 116.8471 ANGLE = 276.6075 DIHED = 440.8735 1-4 NB = 120.9012 1-4 EEL = -1361.9499 VDWAALS = 5468.6117 EELEC = -49136.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.7806 VIRIAL = 2753.5191 VOLUME = 100954.7035 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 1050000 TIME(PS) = 2250.000 TEMP(K) = 301.88 PRESS = 81.9 Etot = -37999.4918 EKtot = 6210.9902 EPtot = -44210.4820 BOND = 127.4585 ANGLE = 267.8296 DIHED = 456.9208 1-4 NB = 121.3035 1-4 EEL = -1362.2768 VDWAALS = 5475.6159 EELEC = -49297.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.7062 VIRIAL = 2765.7249 VOLUME = 100612.0380 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 1060000 TIME(PS) = 2270.000 TEMP(K) = 297.80 PRESS = -157.2 Etot = -37953.9676 EKtot = 6127.0396 EPtot = -44081.0071 BOND = 118.1586 ANGLE = 270.3148 DIHED = 452.4330 1-4 NB = 122.7364 1-4 EEL = -1353.3893 VDWAALS = 5385.6937 EELEC = -49076.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.3552 VIRIAL = 3221.9841 VOLUME = 100344.0282 Density = 1.0460 ------------------------------------------------------------------------------ NSTEP = 1070000 TIME(PS) = 2290.000 TEMP(K) = 303.29 PRESS = -174.3 Etot = -37774.1524 EKtot = 6239.9819 EPtot = -44014.1344 BOND = 128.7300 ANGLE = 250.8873 DIHED = 444.3927 1-4 NB = 113.5591 1-4 EEL = -1352.9440 VDWAALS = 5360.1976 EELEC = -48958.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.0245 VIRIAL = 3263.0377 VOLUME = 100734.8885 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 1080000 TIME(PS) = 2310.000 TEMP(K) = 298.50 PRESS = 24.9 Etot = -37981.8231 EKtot = 6141.4043 EPtot = -44123.2274 BOND = 123.5530 ANGLE = 296.4436 DIHED = 444.2627 1-4 NB = 114.2333 1-4 EEL = -1350.0678 VDWAALS = 5334.4827 EELEC = -49086.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.3620 VIRIAL = 2887.4689 VOLUME = 100412.8727 Density = 1.0453 ------------------------------------------------------------------------------ NSTEP = 1090000 TIME(PS) = 2330.000 TEMP(K) = 303.58 PRESS = 137.0 Etot = -37657.8447 EKtot = 6245.9526 EPtot = -43903.7973 BOND = 152.3970 ANGLE = 256.3739 DIHED = 449.0665 1-4 NB = 115.2579 1-4 EEL = -1365.2432 VDWAALS = 5398.4237 EELEC = -48910.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2987.8447 VIRIAL = 2688.8485 VOLUME = 101067.4347 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 1100000 TIME(PS) = 2350.000 TEMP(K) = 302.20 PRESS = -406.2 Etot = -37775.0864 EKtot = 6217.6167 EPtot = -43992.7031 BOND = 139.2385 ANGLE = 266.6060 DIHED = 446.4540 1-4 NB = 115.0738 1-4 EEL = -1333.6559 VDWAALS = 5315.4142 EELEC = -48941.8335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.1669 VIRIAL = 3843.3970 VOLUME = 100826.0967 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 1110000 TIME(PS) = 2370.000 TEMP(K) = 296.91 PRESS = -120.9 Etot = -37697.2800 EKtot = 6108.6943 EPtot = -43805.9744 BOND = 123.8330 ANGLE = 260.0950 DIHED = 459.8887 1-4 NB = 115.3281 1-4 EEL = -1366.3016 VDWAALS = 5360.5113 EELEC = -48759.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2880.9531 VIRIAL = 3144.1850 VOLUME = 100869.6208 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 1120000 TIME(PS) = 2390.000 TEMP(K) = 301.87 PRESS = -375.6 Etot = -37709.8691 EKtot = 6210.7988 EPtot = -43920.6680 BOND = 136.3992 ANGLE = 253.2028 DIHED = 446.1729 1-4 NB = 116.1094 1-4 EEL = -1345.9710 VDWAALS = 5213.3904 EELEC = -48739.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.2533 VIRIAL = 3732.3802 VOLUME = 100646.5270 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 1130000 TIME(PS) = 2410.000 TEMP(K) = 299.53 PRESS = 183.5 Etot = -37921.6038 EKtot = 6162.5527 EPtot = -44084.1565 BOND = 122.8239 ANGLE = 250.1863 DIHED = 440.2368 1-4 NB = 114.9032 1-4 EEL = -1361.5958 VDWAALS = 5508.5784 EELEC = -49159.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.7603 VIRIAL = 2519.9183 VOLUME = 100641.8953 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 1140000 TIME(PS) = 2430.000 TEMP(K) = 304.69 PRESS = -32.7 Etot = -37603.2140 EKtot = 6268.8452 EPtot = -43872.0592 BOND = 117.8226 ANGLE = 254.3016 DIHED = 447.9758 1-4 NB = 116.9191 1-4 EEL = -1351.6911 VDWAALS = 5292.4733 EELEC = -48749.8606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.8991 VIRIAL = 3030.2282 VOLUME = 100913.2952 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 1150000 TIME(PS) = 2450.000 TEMP(K) = 301.15 PRESS = -124.4 Etot = -37894.6677 EKtot = 6195.9663 EPtot = -44090.6340 BOND = 119.1949 ANGLE = 261.3355 DIHED = 443.5243 1-4 NB = 116.4569 1-4 EEL = -1332.6174 VDWAALS = 5334.2354 EELEC = -49032.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2868.9932 VIRIAL = 3140.0193 VOLUME = 100917.6609 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 1160000 TIME(PS) = 2470.000 TEMP(K) = 294.64 PRESS = -174.8 Etot = -37964.7650 EKtot = 6062.0850 EPtot = -44026.8500 BOND = 112.1194 ANGLE = 274.1680 DIHED = 449.4601 1-4 NB = 109.8985 1-4 EEL = -1356.2107 VDWAALS = 5489.3931 EELEC = -49105.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.7429 VIRIAL = 3271.8195 VOLUME = 100942.6476 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 1170000 TIME(PS) = 2490.000 TEMP(K) = 294.59 PRESS = -377.3 Etot = -37886.5422 EKtot = 6061.0977 EPtot = -43947.6399 BOND = 135.5987 ANGLE = 272.1551 DIHED = 464.2975 1-4 NB = 112.8306 1-4 EEL = -1344.9386 VDWAALS = 5370.8738 EELEC = -48958.4570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2834.5961 VIRIAL = 3656.9346 VOLUME = 100956.8066 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 1180000 TIME(PS) = 2510.000 TEMP(K) = 300.11 PRESS = -213.4 Etot = -37957.0076 EKtot = 6174.4907 EPtot = -44131.4983 BOND = 129.7863 ANGLE = 278.3931 DIHED = 456.1661 1-4 NB = 121.9458 1-4 EEL = -1353.6032 VDWAALS = 5363.7475 EELEC = -49127.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.8577 VIRIAL = 3338.3230 VOLUME = 100827.9363 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 1190000 TIME(PS) = 2530.000 TEMP(K) = 299.51 PRESS = -246.8 Etot = -37803.3006 EKtot = 6162.3296 EPtot = -43965.6302 BOND = 132.8884 ANGLE = 266.1872 DIHED = 450.4924 1-4 NB = 124.3934 1-4 EEL = -1350.4334 VDWAALS = 5283.0698 EELEC = -48872.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.0728 VIRIAL = 3471.9502 VOLUME = 100953.1358 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 1200000 TIME(PS) = 2550.000 TEMP(K) = 301.32 PRESS = 63.0 Etot = -37872.2310 EKtot = 6199.4575 EPtot = -44071.6885 BOND = 138.5806 ANGLE = 268.5196 DIHED = 461.9755 1-4 NB = 116.8693 1-4 EEL = -1361.7578 VDWAALS = 5508.0426 EELEC = -49203.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.3180 VIRIAL = 2777.2416 VOLUME = 100717.3154 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 1210000 TIME(PS) = 2570.000 TEMP(K) = 301.83 PRESS = -97.3 Etot = -37962.7765 EKtot = 6210.0225 EPtot = -44172.7990 BOND = 128.8811 ANGLE = 255.5354 DIHED = 454.9002 1-4 NB = 113.4261 1-4 EEL = -1341.1888 VDWAALS = 5460.0625 EELEC = -49244.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.3455 VIRIAL = 3139.3435 VOLUME = 100940.2623 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 1220000 TIME(PS) = 2590.000 TEMP(K) = 299.76 PRESS = -62.6 Etot = -37874.2392 EKtot = 6167.4321 EPtot = -44041.6713 BOND = 128.8793 ANGLE = 256.5145 DIHED = 458.9685 1-4 NB = 111.6874 1-4 EEL = -1338.7752 VDWAALS = 5352.0256 EELEC = -49010.9713 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2953.2412 VIRIAL = 3089.6613 VOLUME = 100949.1284 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 1230000 TIME(PS) = 2610.000 TEMP(K) = 301.39 PRESS = 84.3 Etot = -37744.3437 EKtot = 6200.9160 EPtot = -43945.2597 BOND = 123.5229 ANGLE = 267.5505 DIHED = 452.5955 1-4 NB = 113.1172 1-4 EEL = -1344.4488 VDWAALS = 5333.1260 EELEC = -48890.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.2130 VIRIAL = 2794.7224 VOLUME = 100860.5842 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 1240000 TIME(PS) = 2630.000 TEMP(K) = 304.17 PRESS = 77.6 Etot = -37790.4348 EKtot = 6258.1567 EPtot = -44048.5915 BOND = 120.3652 ANGLE = 276.5786 DIHED = 447.4433 1-4 NB = 119.6069 1-4 EEL = -1349.0495 VDWAALS = 5443.0125 EELEC = -49106.5486 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.2910 VIRIAL = 2767.8877 VOLUME = 101081.8173 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 1250000 TIME(PS) = 2650.000 TEMP(K) = 297.62 PRESS = -188.3 Etot = -38097.5083 EKtot = 6123.3530 EPtot = -44220.8614 BOND = 131.4465 ANGLE = 251.7716 DIHED = 460.8619 1-4 NB = 117.9759 1-4 EEL = -1334.3704 VDWAALS = 5396.6719 EELEC = -49245.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.3362 VIRIAL = 3353.1254 VOLUME = 100808.3431 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 1260000 TIME(PS) = 2670.000 TEMP(K) = 296.48 PRESS = 198.2 Etot = -37897.7693 EKtot = 6099.8882 EPtot = -43997.6575 BOND = 126.5320 ANGLE = 276.0940 DIHED = 447.3768 1-4 NB = 113.5536 1-4 EEL = -1345.7680 VDWAALS = 5472.0915 EELEC = -49087.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2857.0054 VIRIAL = 2425.5324 VOLUME = 100822.4477 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 1270000 TIME(PS) = 2690.000 TEMP(K) = 300.60 PRESS = -28.7 Etot = -37857.7126 EKtot = 6184.6807 EPtot = -44042.3933 BOND = 127.5682 ANGLE = 231.8516 DIHED = 461.2055 1-4 NB = 117.9734 1-4 EEL = -1332.9428 VDWAALS = 5395.2816 EELEC = -49043.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.4989 VIRIAL = 2963.1302 VOLUME = 101014.8763 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 1280000 TIME(PS) = 2710.000 TEMP(K) = 294.10 PRESS = -20.9 Etot = -37826.8344 EKtot = 6050.9136 EPtot = -43877.7479 BOND = 135.2200 ANGLE = 268.6436 DIHED = 448.4786 1-4 NB = 124.3440 1-4 EEL = -1358.1382 VDWAALS = 5411.7494 EELEC = -48908.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2842.0486 VIRIAL = 2887.6701 VOLUME = 101091.5195 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 1290000 TIME(PS) = 2730.000 TEMP(K) = 302.26 PRESS = -159.6 Etot = -37841.6809 EKtot = 6218.7349 EPtot = -44060.4157 BOND = 127.2155 ANGLE = 278.2010 DIHED = 457.0234 1-4 NB = 118.3894 1-4 EEL = -1350.7892 VDWAALS = 5423.8227 EELEC = -49114.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.8671 VIRIAL = 3298.9931 VOLUME = 100711.6965 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 1300000 TIME(PS) = 2750.000 TEMP(K) = 306.56 PRESS = 27.2 Etot = -37802.4308 EKtot = 6307.3091 EPtot = -44109.7399 BOND = 123.2098 ANGLE = 246.3062 DIHED = 453.4835 1-4 NB = 115.1546 1-4 EEL = -1355.0598 VDWAALS = 5474.9169 EELEC = -49167.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3022.7905 VIRIAL = 2963.4780 VOLUME = 100909.0082 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 1310000 TIME(PS) = 2770.000 TEMP(K) = 299.49 PRESS = 224.1 Etot = -37844.9755 EKtot = 6161.8774 EPtot = -44006.8529 BOND = 124.1917 ANGLE = 265.6167 DIHED = 455.6016 1-4 NB = 122.0545 1-4 EEL = -1352.0055 VDWAALS = 5513.2501 EELEC = -49135.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2874.4745 VIRIAL = 2385.8547 VOLUME = 100968.7621 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 1320000 TIME(PS) = 2790.000 TEMP(K) = 298.58 PRESS = -401.9 Etot = -37764.8357 EKtot = 6143.0166 EPtot = -43907.8523 BOND = 115.5539 ANGLE = 265.8835 DIHED = 469.3901 1-4 NB = 116.5338 1-4 EEL = -1356.9250 VDWAALS = 5277.1813 EELEC = -48795.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.9637 VIRIAL = 3824.0425 VOLUME = 100968.9882 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 1330000 TIME(PS) = 2810.000 TEMP(K) = 295.30 PRESS = 159.8 Etot = -38087.5704 EKtot = 6075.6250 EPtot = -44163.1954 BOND = 106.0516 ANGLE = 259.9689 DIHED = 455.1101 1-4 NB = 117.3705 1-4 EEL = -1352.6653 VDWAALS = 5663.5149 EELEC = -49412.5461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2822.0393 VIRIAL = 2471.3703 VOLUME = 101661.3284 Density = 1.0325 ------------------------------------------------------------------------------ NSTEP = 1340000 TIME(PS) = 2830.000 TEMP(K) = 296.62 PRESS = 89.7 Etot = -37937.0763 EKtot = 6102.7222 EPtot = -44039.7985 BOND = 142.3576 ANGLE = 257.8991 DIHED = 450.4761 1-4 NB = 119.0831 1-4 EEL = -1353.1159 VDWAALS = 5421.9260 EELEC = -49078.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2857.8381 VIRIAL = 2662.0983 VOLUME = 101043.6179 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 1350000 TIME(PS) = 2850.000 TEMP(K) = 300.87 PRESS = -66.5 Etot = -37719.9149 EKtot = 6190.2871 EPtot = -43910.2020 BOND = 144.7071 ANGLE = 252.2352 DIHED = 452.9868 1-4 NB = 112.5281 1-4 EEL = -1362.7100 VDWAALS = 5385.3758 EELEC = -48895.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.8436 VIRIAL = 3055.7272 VOLUME = 100239.2183 Density = 1.0471 ------------------------------------------------------------------------------ NSTEP = 1360000 TIME(PS) = 2870.000 TEMP(K) = 303.60 PRESS = 254.9 Etot = -37850.4136 EKtot = 6246.2842 EPtot = -44096.6978 BOND = 125.4790 ANGLE = 263.2571 DIHED = 457.8864 1-4 NB = 119.5858 1-4 EEL = -1337.6604 VDWAALS = 5548.5140 EELEC = -49273.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2963.9764 VIRIAL = 2409.8874 VOLUME = 100679.7046 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 1370000 TIME(PS) = 2890.000 TEMP(K) = 301.97 PRESS = -249.3 Etot = -37993.0530 EKtot = 6212.8003 EPtot = -44205.8533 BOND = 137.6592 ANGLE = 251.5253 DIHED = 463.6632 1-4 NB = 117.7794 1-4 EEL = -1353.5194 VDWAALS = 5429.7412 EELEC = -49252.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.6712 VIRIAL = 3450.2496 VOLUME = 101182.5951 Density = 1.0373 ------------------------------------------------------------------------------ NSTEP = 1380000 TIME(PS) = 2910.000 TEMP(K) = 298.71 PRESS = -89.6 Etot = -37979.3404 EKtot = 6145.7021 EPtot = -44125.0426 BOND = 143.5183 ANGLE = 245.8583 DIHED = 470.0970 1-4 NB = 114.7756 1-4 EEL = -1345.7010 VDWAALS = 5427.0748 EELEC = -49180.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.4030 VIRIAL = 3106.7581 VOLUME = 100504.8669 Density = 1.0443 ------------------------------------------------------------------------------ NSTEP = 1390000 TIME(PS) = 2930.000 TEMP(K) = 298.74 PRESS = 165.8 Etot = -37831.4420 EKtot = 6146.4023 EPtot = -43977.8443 BOND = 124.6954 ANGLE = 263.1163 DIHED = 471.7530 1-4 NB = 119.0343 1-4 EEL = -1331.2316 VDWAALS = 5435.1713 EELEC = -49060.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.5834 VIRIAL = 2545.8869 VOLUME = 100777.5037 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 1400000 TIME(PS) = 2950.000 TEMP(K) = 306.44 PRESS = 184.3 Etot = -37706.2218 EKtot = 6304.8521 EPtot = -44011.0739 BOND = 132.3771 ANGLE = 265.8135 DIHED = 458.9402 1-4 NB = 116.4064 1-4 EEL = -1325.3263 VDWAALS = 5461.6634 EELEC = -49120.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2992.4553 VIRIAL = 2591.4770 VOLUME = 100750.0300 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 1410000 TIME(PS) = 2970.000 TEMP(K) = 299.33 PRESS = 154.7 Etot = -37800.7622 EKtot = 6158.6299 EPtot = -43959.3921 BOND = 123.5114 ANGLE = 267.4186 DIHED = 458.3128 1-4 NB = 120.1332 1-4 EEL = -1342.1492 VDWAALS = 5447.5454 EELEC = -49034.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.7096 VIRIAL = 2548.6118 VOLUME = 100601.4565 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 1420000 TIME(PS) = 2990.000 TEMP(K) = 300.01 PRESS = 128.5 Etot = -37734.4732 EKtot = 6172.5435 EPtot = -43907.0166 BOND = 132.5927 ANGLE = 258.5111 DIHED = 466.4890 1-4 NB = 124.0361 1-4 EEL = -1352.2025 VDWAALS = 5436.1256 EELEC = -48972.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.5448 VIRIAL = 2599.3314 VOLUME = 100601.0327 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 1430000 TIME(PS) = 3010.000 TEMP(K) = 296.75 PRESS = 207.9 Etot = -38061.6026 EKtot = 6105.4736 EPtot = -44167.0762 BOND = 131.5301 ANGLE = 250.0862 DIHED = 460.0455 1-4 NB = 117.4455 1-4 EEL = -1322.8425 VDWAALS = 5503.0410 EELEC = -49306.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2875.5078 VIRIAL = 2423.7726 VOLUME = 100619.9277 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 1440000 TIME(PS) = 3030.000 TEMP(K) = 300.46 PRESS = -204.7 Etot = -37975.9203 EKtot = 6181.7964 EPtot = -44157.7167 BOND = 148.3805 ANGLE = 273.7320 DIHED = 453.2942 1-4 NB = 118.6773 1-4 EEL = -1351.0012 VDWAALS = 5427.1192 EELEC = -49227.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.5973 VIRIAL = 3346.4780 VOLUME = 100881.3384 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 1450000 TIME(PS) = 3050.000 TEMP(K) = 303.55 PRESS = 147.9 Etot = -37883.7385 EKtot = 6245.3887 EPtot = -44129.1272 BOND = 137.1672 ANGLE = 256.6386 DIHED = 452.6034 1-4 NB = 115.8505 1-4 EEL = -1359.5464 VDWAALS = 5442.0214 EELEC = -49173.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3010.5016 VIRIAL = 2689.4481 VOLUME = 100530.7063 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 1460000 TIME(PS) = 3070.000 TEMP(K) = 301.65 PRESS = 382.6 Etot = -37910.6659 EKtot = 6206.2656 EPtot = -44116.9315 BOND = 130.5773 ANGLE = 250.6566 DIHED = 462.3300 1-4 NB = 123.0890 1-4 EEL = -1354.9614 VDWAALS = 5558.8232 EELEC = -49287.4463 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.5965 VIRIAL = 2111.3505 VOLUME = 100858.3098 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 1470000 TIME(PS) = 3090.000 TEMP(K) = 298.61 PRESS = -72.3 Etot = -37866.5926 EKtot = 6143.7412 EPtot = -44010.3338 BOND = 145.9907 ANGLE = 249.1125 DIHED = 465.9240 1-4 NB = 120.7742 1-4 EEL = -1330.0035 VDWAALS = 5314.5416 EELEC = -48976.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.3154 VIRIAL = 3081.6281 VOLUME = 100739.5800 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 1480000 TIME(PS) = 3110.000 TEMP(K) = 301.34 PRESS = 267.6 Etot = -37898.1633 EKtot = 6199.8457 EPtot = -44098.0090 BOND = 118.2431 ANGLE = 258.9295 DIHED = 456.8633 1-4 NB = 118.0992 1-4 EEL = -1326.9095 VDWAALS = 5627.1454 EELEC = -49350.3800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.7701 VIRIAL = 2374.2231 VOLUME = 101176.7731 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 1490000 TIME(PS) = 3130.000 TEMP(K) = 302.57 PRESS = -129.1 Etot = -37753.4886 EKtot = 6225.1660 EPtot = -43978.6547 BOND = 142.4594 ANGLE = 265.1518 DIHED = 461.9801 1-4 NB = 105.3914 1-4 EEL = -1365.2203 VDWAALS = 5379.3831 EELEC = -48967.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.4648 VIRIAL = 3209.0172 VOLUME = 100621.7184 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 1500000 TIME(PS) = 3150.000 TEMP(K) = 297.45 PRESS = -112.2 Etot = -37967.5718 EKtot = 6119.7671 EPtot = -44087.3389 BOND = 126.8609 ANGLE = 263.4482 DIHED = 452.9383 1-4 NB = 121.7731 1-4 EEL = -1325.2560 VDWAALS = 5474.5003 EELEC = -49201.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.9643 VIRIAL = 3118.4962 VOLUME = 100939.6088 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 1510000 TIME(PS) = 3170.000 TEMP(K) = 296.02 PRESS = 111.7 Etot = -38066.4842 EKtot = 6090.4263 EPtot = -44156.9104 BOND = 127.6466 ANGLE = 268.2338 DIHED = 458.2784 1-4 NB = 120.9634 1-4 EEL = -1355.4134 VDWAALS = 5440.5463 EELEC = -49217.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2863.5829 VIRIAL = 2620.6291 VOLUME = 100701.7574 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 1520000 TIME(PS) = 3190.000 TEMP(K) = 299.62 PRESS = 134.2 Etot = -37754.1165 EKtot = 6164.5479 EPtot = -43918.6643 BOND = 126.0507 ANGLE = 262.3700 DIHED = 455.2493 1-4 NB = 122.0794 1-4 EEL = -1341.2139 VDWAALS = 5375.0672 EELEC = -48918.2671 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.9626 VIRIAL = 2607.1820 VOLUME = 101036.8314 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 1530000 TIME(PS) = 3210.000 TEMP(K) = 301.92 PRESS = -46.7 Etot = -37836.7448 EKtot = 6211.8657 EPtot = -44048.6105 BOND = 134.7365 ANGLE = 264.4169 DIHED = 464.1293 1-4 NB = 117.4082 1-4 EEL = -1341.2663 VDWAALS = 5478.6244 EELEC = -49166.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.1845 VIRIAL = 3029.2803 VOLUME = 101215.0419 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 1540000 TIME(PS) = 3230.000 TEMP(K) = 299.06 PRESS = -456.3 Etot = -38029.0954 EKtot = 6152.9844 EPtot = -44182.0798 BOND = 126.1474 ANGLE = 261.8563 DIHED = 463.2454 1-4 NB = 120.9470 1-4 EEL = -1336.5142 VDWAALS = 5345.6713 EELEC = -49163.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.7729 VIRIAL = 3907.9481 VOLUME = 100814.7673 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 1550000 TIME(PS) = 3250.000 TEMP(K) = 301.81 PRESS = -115.5 Etot = -37707.9233 EKtot = 6209.5303 EPtot = -43917.4536 BOND = 138.3564 ANGLE = 252.5969 DIHED = 455.9142 1-4 NB = 110.5852 1-4 EEL = -1353.5262 VDWAALS = 5344.2367 EELEC = -48865.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.8123 VIRIAL = 3172.3947 VOLUME = 100891.8664 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 1560000 TIME(PS) = 3270.000 TEMP(K) = 293.55 PRESS = -34.5 Etot = -37872.4703 EKtot = 6039.6040 EPtot = -43912.0743 BOND = 126.5017 ANGLE = 256.8656 DIHED = 450.6958 1-4 NB = 117.3301 1-4 EEL = -1346.7405 VDWAALS = 5354.3734 EELEC = -48871.1004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.9027 VIRIAL = 2940.8753 VOLUME = 100745.5202 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 1570000 TIME(PS) = 3290.000 TEMP(K) = 298.71 PRESS = 470.8 Etot = -37897.4332 EKtot = 6145.7217 EPtot = -44043.1548 BOND = 119.8544 ANGLE = 270.4446 DIHED = 458.6916 1-4 NB = 120.0661 1-4 EEL = -1344.7587 VDWAALS = 5631.2029 EELEC = -49298.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.2068 VIRIAL = 1860.1800 VOLUME = 100734.7391 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 1580000 TIME(PS) = 3310.000 TEMP(K) = 294.11 PRESS = -56.1 Etot = -38045.6652 EKtot = 6051.1240 EPtot = -44096.7892 BOND = 112.8543 ANGLE = 245.1382 DIHED = 462.5568 1-4 NB = 125.7076 1-4 EEL = -1338.7010 VDWAALS = 5346.1479 EELEC = -49050.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2832.1727 VIRIAL = 2953.6962 VOLUME = 100280.1762 Density = 1.0467 ------------------------------------------------------------------------------ NSTEP = 1590000 TIME(PS) = 3330.000 TEMP(K) = 296.36 PRESS = -116.6 Etot = -37954.2318 EKtot = 6097.5078 EPtot = -44051.7396 BOND = 150.2667 ANGLE = 262.7898 DIHED = 456.8653 1-4 NB = 121.2549 1-4 EEL = -1346.6440 VDWAALS = 5444.7581 EELEC = -49141.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.6696 VIRIAL = 3143.6048 VOLUME = 100493.1255 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 1600000 TIME(PS) = 3350.000 TEMP(K) = 295.85 PRESS = -30.3 Etot = -37955.0294 EKtot = 6086.9214 EPtot = -44041.9508 BOND = 134.0380 ANGLE = 265.3921 DIHED = 464.9245 1-4 NB = 116.3677 1-4 EEL = -1341.1190 VDWAALS = 5380.9050 EELEC = -49062.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.2820 VIRIAL = 2947.2986 VOLUME = 100783.8821 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 1610000 TIME(PS) = 3370.000 TEMP(K) = 300.17 PRESS = 47.4 Etot = -37907.7950 EKtot = 6175.8545 EPtot = -44083.6495 BOND = 138.6213 ANGLE = 262.8907 DIHED = 466.2042 1-4 NB = 121.4958 1-4 EEL = -1345.0493 VDWAALS = 5417.0991 EELEC = -49144.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.5804 VIRIAL = 2801.7482 VOLUME = 100479.0144 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 1620000 TIME(PS) = 3390.000 TEMP(K) = 299.37 PRESS = -175.1 Etot = -37906.2909 EKtot = 6159.3325 EPtot = -44065.6234 BOND = 110.6146 ANGLE = 267.4391 DIHED = 457.7422 1-4 NB = 119.4437 1-4 EEL = -1321.6426 VDWAALS = 5432.7763 EELEC = -49131.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2854.6607 VIRIAL = 3235.5455 VOLUME = 100744.0006 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 1630000 TIME(PS) = 3410.000 TEMP(K) = 301.61 PRESS = -120.0 Etot = -37970.0482 EKtot = 6205.4800 EPtot = -44175.5282 BOND = 128.5889 ANGLE = 255.8341 DIHED = 463.2088 1-4 NB = 120.0530 1-4 EEL = -1342.7722 VDWAALS = 5283.7441 EELEC = -49084.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2896.8445 VIRIAL = 3156.9080 VOLUME = 100396.1834 Density = 1.0455 ------------------------------------------------------------------------------ NSTEP = 1640000 TIME(PS) = 3430.000 TEMP(K) = 300.22 PRESS = 218.0 Etot = -37925.9704 EKtot = 6176.9229 EPtot = -44102.8932 BOND = 134.3899 ANGLE = 241.5400 DIHED = 446.1092 1-4 NB = 124.5315 1-4 EEL = -1352.3919 VDWAALS = 5468.1333 EELEC = -49165.2052 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.5969 VIRIAL = 2478.2583 VOLUME = 100777.0496 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 1650000 TIME(PS) = 3450.000 TEMP(K) = 297.35 PRESS = -72.9 Etot = -37957.2280 EKtot = 6117.8301 EPtot = -44075.0581 BOND = 125.0937 ANGLE = 266.7228 DIHED = 453.3526 1-4 NB = 118.7570 1-4 EEL = -1348.2276 VDWAALS = 5410.3380 EELEC = -49101.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.9029 VIRIAL = 3075.0964 VOLUME = 100572.7671 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 1660000 TIME(PS) = 3470.000 TEMP(K) = 299.24 PRESS = 39.8 Etot = -37980.8220 EKtot = 6156.6128 EPtot = -44137.4348 BOND = 136.6369 ANGLE = 269.2874 DIHED = 470.3419 1-4 NB = 118.1776 1-4 EEL = -1337.6110 VDWAALS = 5439.2205 EELEC = -49233.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2946.9813 VIRIAL = 2860.7602 VOLUME = 100304.5817 Density = 1.0464 ------------------------------------------------------------------------------ NSTEP = 1670000 TIME(PS) = 3490.000 TEMP(K) = 303.69 PRESS = -306.3 Etot = -37773.9253 EKtot = 6248.3379 EPtot = -44022.2632 BOND = 118.2459 ANGLE = 253.0125 DIHED = 460.9689 1-4 NB = 125.0437 1-4 EEL = -1329.1519 VDWAALS = 5291.1818 EELEC = -48941.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2977.5986 VIRIAL = 3643.7593 VOLUME = 100715.1911 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 1680000 TIME(PS) = 3510.000 TEMP(K) = 300.37 PRESS = 68.0 Etot = -37925.0328 EKtot = 6179.9600 EPtot = -44104.9928 BOND = 138.5362 ANGLE = 275.1973 DIHED = 450.0105 1-4 NB = 127.0479 1-4 EEL = -1337.6656 VDWAALS = 5432.7677 EELEC = -49190.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2961.3932 VIRIAL = 2813.5069 VOLUME = 100757.8274 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 1690000 TIME(PS) = 3530.000 TEMP(K) = 300.11 PRESS = -316.8 Etot = -37838.9645 EKtot = 6174.6089 EPtot = -44013.5734 BOND = 128.7320 ANGLE = 279.7190 DIHED = 450.3922 1-4 NB = 121.5141 1-4 EEL = -1345.9185 VDWAALS = 5308.7214 EELEC = -48956.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.0997 VIRIAL = 3592.0883 VOLUME = 100730.7203 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 1700000 TIME(PS) = 3550.000 TEMP(K) = 300.56 PRESS = 78.4 Etot = -37826.6907 EKtot = 6183.8867 EPtot = -44010.5774 BOND = 118.6399 ANGLE = 245.0177 DIHED = 468.9439 1-4 NB = 115.5585 1-4 EEL = -1322.4841 VDWAALS = 5386.1532 EELEC = -49022.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.3591 VIRIAL = 2762.6766 VOLUME = 100822.5714 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 1710000 TIME(PS) = 3570.000 TEMP(K) = 294.38 PRESS = 35.2 Etot = -37967.5515 EKtot = 6056.6899 EPtot = -44024.2414 BOND = 127.2499 ANGLE = 262.0181 DIHED = 453.7948 1-4 NB = 119.5125 1-4 EEL = -1337.5215 VDWAALS = 5419.1981 EELEC = -49068.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.6341 VIRIAL = 2826.9873 VOLUME = 100758.0568 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 1720000 TIME(PS) = 3590.000 TEMP(K) = 303.29 PRESS = 28.4 Etot = -37841.5920 EKtot = 6239.9316 EPtot = -44081.5237 BOND = 127.6389 ANGLE = 261.6584 DIHED = 457.8375 1-4 NB = 112.0267 1-4 EEL = -1344.1425 VDWAALS = 5448.1609 EELEC = -49144.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.4113 VIRIAL = 2862.5800 VOLUME = 100792.6173 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 1730000 TIME(PS) = 3610.000 TEMP(K) = 295.11 PRESS = 4.6 Etot = -38099.8675 EKtot = 6071.6577 EPtot = -44171.5252 BOND = 124.5598 ANGLE = 269.6462 DIHED = 457.6257 1-4 NB = 119.2291 1-4 EEL = -1350.4172 VDWAALS = 5464.5016 EELEC = -49256.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.2099 VIRIAL = 2877.2991 VOLUME = 100705.7244 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 1740000 TIME(PS) = 3630.000 TEMP(K) = 302.31 PRESS = -474.7 Etot = -37779.2637 EKtot = 6219.8164 EPtot = -43999.0801 BOND = 113.4669 ANGLE = 260.0174 DIHED = 456.9983 1-4 NB = 115.5953 1-4 EEL = -1342.5453 VDWAALS = 5208.3189 EELEC = -48810.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.5682 VIRIAL = 3923.2140 VOLUME = 100455.8201 Density = 1.0448 ------------------------------------------------------------------------------ NSTEP = 1750000 TIME(PS) = 3650.000 TEMP(K) = 302.36 PRESS = -134.9 Etot = -37871.7034 EKtot = 6220.7993 EPtot = -44092.5027 BOND = 117.6167 ANGLE = 252.5875 DIHED = 447.6862 1-4 NB = 115.7052 1-4 EEL = -1331.8588 VDWAALS = 5239.4175 EELEC = -48933.6570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.7854 VIRIAL = 3251.4569 VOLUME = 100493.0612 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 1760000 TIME(PS) = 3670.000 TEMP(K) = 300.50 PRESS = 114.2 Etot = -37723.9656 EKtot = 6182.6904 EPtot = -43906.6560 BOND = 136.4356 ANGLE = 275.3255 DIHED = 467.4601 1-4 NB = 117.1125 1-4 EEL = -1351.7993 VDWAALS = 5492.8070 EELEC = -49043.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.2032 VIRIAL = 2641.5176 VOLUME = 100890.3442 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 1770000 TIME(PS) = 3690.000 TEMP(K) = 295.65 PRESS = -194.1 Etot = -37893.3682 EKtot = 6082.8242 EPtot = -43976.1924 BOND = 141.1697 ANGLE = 252.8265 DIHED = 465.6780 1-4 NB = 123.8444 1-4 EEL = -1359.0847 VDWAALS = 5363.3839 EELEC = -48964.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.0108 VIRIAL = 3287.3869 VOLUME = 100761.0303 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 1780000 TIME(PS) = 3710.000 TEMP(K) = 296.74 PRESS = -178.1 Etot = -37937.2048 EKtot = 6105.2173 EPtot = -44042.4220 BOND = 125.1499 ANGLE = 258.6471 DIHED = 463.1646 1-4 NB = 114.1515 1-4 EEL = -1329.6755 VDWAALS = 5315.5879 EELEC = -48989.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.1596 VIRIAL = 3291.1970 VOLUME = 100645.8078 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 1790000 TIME(PS) = 3730.000 TEMP(K) = 297.45 PRESS = 51.3 Etot = -37806.3282 EKtot = 6119.9248 EPtot = -43926.2530 BOND = 144.8331 ANGLE = 281.1815 DIHED = 462.6735 1-4 NB = 113.9924 1-4 EEL = -1366.2332 VDWAALS = 5447.5987 EELEC = -49010.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.2534 VIRIAL = 2782.5233 VOLUME = 100775.7445 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 1800000 TIME(PS) = 3750.000 TEMP(K) = 301.37 PRESS = -303.3 Etot = -37856.7870 EKtot = 6200.4321 EPtot = -44057.2191 BOND = 119.6232 ANGLE = 244.3788 DIHED = 462.8794 1-4 NB = 116.2971 1-4 EEL = -1333.2584 VDWAALS = 5281.9498 EELEC = -48949.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2970.7041 VIRIAL = 3630.4350 VOLUME = 100750.8387 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 1810000 TIME(PS) = 3770.000 TEMP(K) = 298.11 PRESS = 359.5 Etot = -37798.7841 EKtot = 6133.3701 EPtot = -43932.1542 BOND = 127.8461 ANGLE = 273.7058 DIHED = 453.4751 1-4 NB = 111.6524 1-4 EEL = -1371.8027 VDWAALS = 5475.1790 EELEC = -49002.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.1469 VIRIAL = 2074.2800 VOLUME = 100976.8893 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 1820000 TIME(PS) = 3790.000 TEMP(K) = 301.31 PRESS = 557.9 Etot = -37642.2410 EKtot = 6199.3022 EPtot = -43841.5433 BOND = 133.9729 ANGLE = 266.1279 DIHED = 445.6664 1-4 NB = 122.9251 1-4 EEL = -1347.5300 VDWAALS = 5481.3327 EELEC = -48944.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.5084 VIRIAL = 1724.3446 VOLUME = 101044.5810 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 1830000 TIME(PS) = 3810.000 TEMP(K) = 298.30 PRESS = 123.6 Etot = -37931.3958 EKtot = 6137.4043 EPtot = -44068.8001 BOND = 134.5130 ANGLE = 263.5117 DIHED = 464.6954 1-4 NB = 122.4074 1-4 EEL = -1354.7559 VDWAALS = 5493.6547 EELEC = -49192.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.4769 VIRIAL = 2617.7665 VOLUME = 100724.9797 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 1840000 TIME(PS) = 3830.000 TEMP(K) = 297.19 PRESS = -30.4 Etot = -37929.4371 EKtot = 6114.5088 EPtot = -44043.9459 BOND = 144.2734 ANGLE = 271.0775 DIHED = 468.7673 1-4 NB = 115.2593 1-4 EEL = -1360.7042 VDWAALS = 5477.2723 EELEC = -49159.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.9760 VIRIAL = 2959.8662 VOLUME = 100520.5993 Density = 1.0442 ------------------------------------------------------------------------------ NSTEP = 1850000 TIME(PS) = 3850.000 TEMP(K) = 299.09 PRESS = -82.1 Etot = -37873.6211 EKtot = 6153.6816 EPtot = -44027.3027 BOND = 148.5449 ANGLE = 263.4009 DIHED = 458.5010 1-4 NB = 121.5552 1-4 EEL = -1363.0647 VDWAALS = 5435.5419 EELEC = -49091.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.9355 VIRIAL = 3040.0720 VOLUME = 101045.3533 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 1860000 TIME(PS) = 3870.000 TEMP(K) = 301.28 PRESS = -248.7 Etot = -37912.2927 EKtot = 6198.6582 EPtot = -44110.9509 BOND = 142.6340 ANGLE = 289.1009 DIHED = 458.0887 1-4 NB = 121.3043 1-4 EEL = -1359.4071 VDWAALS = 5426.6583 EELEC = -49189.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.3969 VIRIAL = 3489.5204 VOLUME = 100962.9667 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 1870000 TIME(PS) = 3890.000 TEMP(K) = 302.90 PRESS = -23.3 Etot = -37665.1505 EKtot = 6232.0088 EPtot = -43897.1593 BOND = 139.7650 ANGLE = 260.0603 DIHED = 467.5460 1-4 NB = 124.1345 1-4 EEL = -1352.8429 VDWAALS = 5408.6471 EELEC = -48944.4692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2976.4621 VIRIAL = 3027.1345 VOLUME = 100748.0980 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 1880000 TIME(PS) = 3910.000 TEMP(K) = 305.78 PRESS = -51.3 Etot = -37637.3232 EKtot = 6291.3159 EPtot = -43928.6391 BOND = 128.1194 ANGLE = 254.8397 DIHED = 464.5281 1-4 NB = 117.7131 1-4 EEL = -1336.9292 VDWAALS = 5377.4289 EELEC = -48934.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2990.1103 VIRIAL = 3101.5742 VOLUME = 100661.6919 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 1890000 TIME(PS) = 3930.000 TEMP(K) = 303.02 PRESS = 66.6 Etot = -37836.0519 EKtot = 6234.3789 EPtot = -44070.4308 BOND = 133.6421 ANGLE = 248.8603 DIHED = 449.6692 1-4 NB = 115.0110 1-4 EEL = -1368.9227 VDWAALS = 5548.5061 EELEC = -49197.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2964.3763 VIRIAL = 2819.2869 VOLUME = 100880.6042 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 1900000 TIME(PS) = 3950.000 TEMP(K) = 297.91 PRESS = 85.5 Etot = -37985.3211 EKtot = 6129.2607 EPtot = -44114.5819 BOND = 126.1159 ANGLE = 277.0056 DIHED = 451.7361 1-4 NB = 119.5192 1-4 EEL = -1353.0996 VDWAALS = 5528.8398 EELEC = -49264.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.2358 VIRIAL = 2701.4105 VOLUME = 101240.9260 Density = 1.0367 ------------------------------------------------------------------------------ NSTEP = 1910000 TIME(PS) = 3970.000 TEMP(K) = 300.40 PRESS = 37.3 Etot = -37797.0855 EKtot = 6180.5952 EPtot = -43977.6808 BOND = 121.3297 ANGLE = 279.0251 DIHED = 447.4845 1-4 NB = 122.5769 1-4 EEL = -1336.9027 VDWAALS = 5461.7611 EELEC = -49072.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.1664 VIRIAL = 2844.9758 VOLUME = 100794.7767 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 1920000 TIME(PS) = 3990.000 TEMP(K) = 301.36 PRESS = -181.9 Etot = -37951.2388 EKtot = 6200.2256 EPtot = -44151.4643 BOND = 125.8092 ANGLE = 266.1929 DIHED = 456.7925 1-4 NB = 119.5425 1-4 EEL = -1331.3054 VDWAALS = 5308.9415 EELEC = -49097.4375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3010.6530 VIRIAL = 3405.4382 VOLUME = 100492.9529 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 1930000 TIME(PS) = 4010.000 TEMP(K) = 296.27 PRESS = 245.6 Etot = -37921.1726 EKtot = 6095.5073 EPtot = -44016.6799 BOND = 128.0192 ANGLE = 250.0482 DIHED = 447.4975 1-4 NB = 110.6179 1-4 EEL = -1345.3380 VDWAALS = 5456.4018 EELEC = -49063.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.3504 VIRIAL = 2378.4941 VOLUME = 100685.1474 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 1940000 TIME(PS) = 4030.000 TEMP(K) = 300.05 PRESS = 74.5 Etot = -37772.7214 EKtot = 6173.4072 EPtot = -43946.1286 BOND = 137.9113 ANGLE = 271.1623 DIHED = 464.6483 1-4 NB = 120.4091 1-4 EEL = -1334.9711 VDWAALS = 5407.9142 EELEC = -49013.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.8527 VIRIAL = 2735.7458 VOLUME = 100756.5210 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 1950000 TIME(PS) = 4050.000 TEMP(K) = 300.52 PRESS = -80.4 Etot = -37911.3936 EKtot = 6183.0762 EPtot = -44094.4698 BOND = 112.9795 ANGLE = 259.6043 DIHED = 448.8240 1-4 NB = 117.5863 1-4 EEL = -1351.8172 VDWAALS = 5302.4080 EELEC = -48984.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.5004 VIRIAL = 3084.7580 VOLUME = 100950.2068 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 1960000 TIME(PS) = 4070.000 TEMP(K) = 304.98 PRESS = -119.0 Etot = -37757.6123 EKtot = 6274.8560 EPtot = -44032.4682 BOND = 119.0441 ANGLE = 248.4697 DIHED = 459.5932 1-4 NB = 116.4420 1-4 EEL = -1333.0903 VDWAALS = 5452.4097 EELEC = -49095.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.0949 VIRIAL = 3223.9775 VOLUME = 100731.2305 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 1970000 TIME(PS) = 4090.000 TEMP(K) = 299.23 PRESS = -32.8 Etot = -37921.9422 EKtot = 6156.5103 EPtot = -44078.4525 BOND = 147.1940 ANGLE = 244.5118 DIHED = 449.6053 1-4 NB = 118.2709 1-4 EEL = -1341.6884 VDWAALS = 5421.5597 EELEC = -49117.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.6118 VIRIAL = 2985.8375 VOLUME = 100727.1204 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 1980000 TIME(PS) = 4110.000 TEMP(K) = 299.85 PRESS = 99.6 Etot = -37824.1875 EKtot = 6169.2266 EPtot = -43993.4140 BOND = 131.3232 ANGLE = 255.9649 DIHED = 461.6405 1-4 NB = 119.6726 1-4 EEL = -1341.5622 VDWAALS = 5434.2852 EELEC = -49054.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2856.5131 VIRIAL = 2640.0062 VOLUME = 100707.4829 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 1990000 TIME(PS) = 4130.000 TEMP(K) = 297.54 PRESS = 43.2 Etot = -37897.4968 EKtot = 6121.7803 EPtot = -44019.2770 BOND = 141.0083 ANGLE = 266.3372 DIHED = 449.8400 1-4 NB = 122.9046 1-4 EEL = -1337.2558 VDWAALS = 5412.8518 EELEC = -49074.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.3470 VIRIAL = 2770.1850 VOLUME = 100947.2560 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 2000000 TIME(PS) = 4150.000 TEMP(K) = 300.47 PRESS = 75.1 Etot = -37947.6449 EKtot = 6181.9458 EPtot = -44129.5907 BOND = 121.7417 ANGLE = 246.0794 DIHED = 449.6335 1-4 NB = 119.1308 1-4 EEL = -1348.9646 VDWAALS = 5418.7323 EELEC = -49135.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.1772 VIRIAL = 2757.9456 VOLUME = 100655.9666 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 2010000 TIME(PS) = 4170.000 TEMP(K) = 297.70 PRESS = 96.6 Etot = -37902.2088 EKtot = 6125.0513 EPtot = -44027.2600 BOND = 134.7076 ANGLE = 269.7493 DIHED = 450.0028 1-4 NB = 116.5896 1-4 EEL = -1322.5981 VDWAALS = 5429.2267 EELEC = -49104.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.2899 VIRIAL = 2709.9790 VOLUME = 100853.8518 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 2020000 TIME(PS) = 4190.000 TEMP(K) = 295.82 PRESS = -24.1 Etot = -37932.6448 EKtot = 6086.2837 EPtot = -44018.9285 BOND = 145.3559 ANGLE = 252.3066 DIHED = 454.7838 1-4 NB = 118.9400 1-4 EEL = -1333.8815 VDWAALS = 5309.8493 EELEC = -48966.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.0776 VIRIAL = 2941.5910 VOLUME = 101030.7721 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 2030000 TIME(PS) = 4210.000 TEMP(K) = 297.14 PRESS = -422.7 Etot = -37800.9942 EKtot = 6113.5342 EPtot = -43914.5284 BOND = 153.1831 ANGLE = 289.0015 DIHED = 455.9768 1-4 NB = 115.4237 1-4 EEL = -1363.2147 VDWAALS = 5309.6838 EELEC = -48874.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.0661 VIRIAL = 3824.5317 VOLUME = 101288.4742 Density = 1.0363 ------------------------------------------------------------------------------ NSTEP = 2040000 TIME(PS) = 4230.000 TEMP(K) = 301.89 PRESS = 136.9 Etot = -37765.9766 EKtot = 6211.1128 EPtot = -43977.0894 BOND = 121.0091 ANGLE = 270.5115 DIHED = 467.9112 1-4 NB = 118.1517 1-4 EEL = -1342.0947 VDWAALS = 5369.6758 EELEC = -48982.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.7129 VIRIAL = 2595.1282 VOLUME = 100640.3808 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 2050000 TIME(PS) = 4250.000 TEMP(K) = 301.95 PRESS = -66.4 Etot = -37866.7407 EKtot = 6212.3872 EPtot = -44079.1279 BOND = 117.2191 ANGLE = 249.3661 DIHED = 457.3022 1-4 NB = 115.5579 1-4 EEL = -1323.0607 VDWAALS = 5429.5444 EELEC = -49125.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.9063 VIRIAL = 3048.0251 VOLUME = 101221.6076 Density = 1.0369 ------------------------------------------------------------------------------ NSTEP = 2060000 TIME(PS) = 4270.000 TEMP(K) = 301.13 PRESS = -522.8 Etot = -37814.8554 EKtot = 6195.6128 EPtot = -44010.4682 BOND = 147.8055 ANGLE = 254.7748 DIHED = 451.6005 1-4 NB = 118.5319 1-4 EEL = -1353.9088 VDWAALS = 5191.4456 EELEC = -48820.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.0942 VIRIAL = 4038.2700 VOLUME = 101006.7762 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 2070000 TIME(PS) = 4290.000 TEMP(K) = 303.10 PRESS = -174.1 Etot = -37743.5933 EKtot = 6236.0376 EPtot = -43979.6309 BOND = 133.5262 ANGLE = 265.4117 DIHED = 456.8453 1-4 NB = 121.8100 1-4 EEL = -1329.2814 VDWAALS = 5341.5544 EELEC = -48969.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2984.6899 VIRIAL = 3364.8637 VOLUME = 101107.6194 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 2080000 TIME(PS) = 4310.000 TEMP(K) = 298.27 PRESS = -13.5 Etot = -38061.4100 EKtot = 6136.6772 EPtot = -44198.0873 BOND = 111.5225 ANGLE = 262.9341 DIHED = 451.0828 1-4 NB = 120.2691 1-4 EEL = -1343.3306 VDWAALS = 5497.0324 EELEC = -49297.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.7679 VIRIAL = 2949.1524 VOLUME = 100646.8115 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 2090000 TIME(PS) = 4330.000 TEMP(K) = 302.18 PRESS = -357.3 Etot = -37852.7929 EKtot = 6217.1802 EPtot = -44069.9731 BOND = 137.0288 ANGLE = 279.6907 DIHED = 449.3951 1-4 NB = 120.4655 1-4 EEL = -1341.4348 VDWAALS = 5379.0156 EELEC = -49094.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.7297 VIRIAL = 3682.3902 VOLUME = 101197.1488 Density = 1.0372 ------------------------------------------------------------------------------ NSTEP = 2100000 TIME(PS) = 4350.000 TEMP(K) = 298.94 PRESS = 174.3 Etot = -37973.6428 EKtot = 6150.5601 EPtot = -44124.2029 BOND = 133.0414 ANGLE = 273.6708 DIHED = 448.3947 1-4 NB = 116.1644 1-4 EEL = -1335.3768 VDWAALS = 5514.7905 EELEC = -49274.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.7243 VIRIAL = 2549.8382 VOLUME = 100937.8574 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 2110000 TIME(PS) = 4370.000 TEMP(K) = 296.41 PRESS = -352.8 Etot = -37879.7170 EKtot = 6098.4995 EPtot = -43978.2165 BOND = 128.1345 ANGLE = 260.2384 DIHED = 455.7032 1-4 NB = 117.6204 1-4 EEL = -1357.0714 VDWAALS = 5183.6539 EELEC = -48766.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2874.2329 VIRIAL = 3643.8980 VOLUME = 101040.9494 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 2120000 TIME(PS) = 4390.000 TEMP(K) = 296.36 PRESS = 90.7 Etot = -37970.5989 EKtot = 6097.4663 EPtot = -44068.0652 BOND = 129.8049 ANGLE = 276.2209 DIHED = 439.9479 1-4 NB = 123.4543 1-4 EEL = -1339.6368 VDWAALS = 5506.8993 EELEC = -49204.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.1246 VIRIAL = 2681.2666 VOLUME = 101019.1995 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 2130000 TIME(PS) = 4410.000 TEMP(K) = 301.47 PRESS = -45.3 Etot = -37809.8673 EKtot = 6202.6631 EPtot = -44012.5304 BOND = 135.7350 ANGLE = 256.4114 DIHED = 457.1475 1-4 NB = 121.7495 1-4 EEL = -1342.6113 VDWAALS = 5334.0633 EELEC = -48975.0258 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2882.9217 VIRIAL = 2981.3637 VOLUME = 100601.5988 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 2140000 TIME(PS) = 4430.000 TEMP(K) = 303.40 PRESS = 62.6 Etot = -37682.7752 EKtot = 6242.1816 EPtot = -43924.9569 BOND = 132.3975 ANGLE = 248.5023 DIHED = 482.4928 1-4 NB = 116.7983 1-4 EEL = -1372.8475 VDWAALS = 5360.4022 EELEC = -48892.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2976.8427 VIRIAL = 2840.5194 VOLUME = 100875.4404 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 2150000 TIME(PS) = 4450.000 TEMP(K) = 298.05 PRESS = -451.4 Etot = -37920.3726 EKtot = 6132.0991 EPtot = -44052.4717 BOND = 137.3609 ANGLE = 252.1282 DIHED = 462.3802 1-4 NB = 112.2346 1-4 EEL = -1348.5568 VDWAALS = 5317.5651 EELEC = -48985.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.7111 VIRIAL = 3874.6228 VOLUME = 101161.2290 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 2160000 TIME(PS) = 4470.000 TEMP(K) = 299.07 PRESS = -127.5 Etot = -38026.1535 EKtot = 6153.2646 EPtot = -44179.4182 BOND = 127.4163 ANGLE = 256.4020 DIHED = 464.4408 1-4 NB = 122.9139 1-4 EEL = -1337.0968 VDWAALS = 5390.6951 EELEC = -49204.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.5891 VIRIAL = 3158.8104 VOLUME = 100719.0459 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 2170000 TIME(PS) = 4490.000 TEMP(K) = 297.44 PRESS = -212.9 Etot = -37816.5448 EKtot = 6119.6562 EPtot = -43936.2011 BOND = 136.5806 ANGLE = 277.2889 DIHED = 454.7064 1-4 NB = 118.8522 1-4 EEL = -1349.9163 VDWAALS = 5346.2623 EELEC = -48919.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.1369 VIRIAL = 3349.0612 VOLUME = 100713.2941 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 2180000 TIME(PS) = 4510.000 TEMP(K) = 294.47 PRESS = -49.4 Etot = -38009.3514 EKtot = 6058.5859 EPtot = -44067.9373 BOND = 117.4107 ANGLE = 252.6894 DIHED = 451.3935 1-4 NB = 118.4600 1-4 EEL = -1344.6792 VDWAALS = 5437.9470 EELEC = -49101.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2833.9728 VIRIAL = 2941.5238 VOLUME = 100869.5726 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 2190000 TIME(PS) = 4530.000 TEMP(K) = 300.18 PRESS = 1.1 Etot = -37866.9664 EKtot = 6176.0146 EPtot = -44042.9811 BOND = 124.8816 ANGLE = 270.4344 DIHED = 457.7542 1-4 NB = 117.2274 1-4 EEL = -1334.7977 VDWAALS = 5375.8169 EELEC = -49054.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.7734 VIRIAL = 2908.3101 VOLUME = 100653.7877 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 2200000 TIME(PS) = 4550.000 TEMP(K) = 302.43 PRESS = -162.1 Etot = -37912.6796 EKtot = 6222.3569 EPtot = -44135.0365 BOND = 127.3834 ANGLE = 269.6905 DIHED = 453.8515 1-4 NB = 117.1835 1-4 EEL = -1345.4377 VDWAALS = 5448.9737 EELEC = -49206.6814 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.6524 VIRIAL = 3277.7520 VOLUME = 100570.8582 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 2210000 TIME(PS) = 4570.000 TEMP(K) = 294.22 PRESS = 84.8 Etot = -37929.2371 EKtot = 6053.4126 EPtot = -43982.6497 BOND = 119.5102 ANGLE = 258.1056 DIHED = 456.5340 1-4 NB = 115.3239 1-4 EEL = -1345.9897 VDWAALS = 5358.0718 EELEC = -48944.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2845.9022 VIRIAL = 2661.9854 VOLUME = 100400.0310 Density = 1.0454 ------------------------------------------------------------------------------ NSTEP = 2220000 TIME(PS) = 4590.000 TEMP(K) = 301.42 PRESS = 142.4 Etot = -37830.2754 EKtot = 6201.4395 EPtot = -44031.7148 BOND = 136.2207 ANGLE = 265.5136 DIHED = 446.5743 1-4 NB = 118.0584 1-4 EEL = -1350.9110 VDWAALS = 5480.7440 EELEC = -49127.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.2479 VIRIAL = 2632.4681 VOLUME = 100785.2333 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 2230000 TIME(PS) = 4610.000 TEMP(K) = 302.85 PRESS = -401.8 Etot = -37831.1464 EKtot = 6231.0044 EPtot = -44062.1508 BOND = 128.3926 ANGLE = 269.8097 DIHED = 433.2086 1-4 NB = 119.8652 1-4 EEL = -1352.4822 VDWAALS = 5277.8792 EELEC = -48938.8238 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.1610 VIRIAL = 3787.9556 VOLUME = 100613.0462 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 2240000 TIME(PS) = 4630.000 TEMP(K) = 298.57 PRESS = -217.9 Etot = -38015.8599 EKtot = 6142.9854 EPtot = -44158.8452 BOND = 131.7894 ANGLE = 262.5339 DIHED = 444.4037 1-4 NB = 112.5855 1-4 EEL = -1356.3622 VDWAALS = 5342.1604 EELEC = -49095.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.1870 VIRIAL = 3341.0226 VOLUME = 100728.7750 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 2250000 TIME(PS) = 4650.000 TEMP(K) = 302.42 PRESS = -186.6 Etot = -37963.3405 EKtot = 6222.0229 EPtot = -44185.3635 BOND = 125.0662 ANGLE = 273.7408 DIHED = 449.0443 1-4 NB = 112.6299 1-4 EEL = -1344.4331 VDWAALS = 5372.8191 EELEC = -49174.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2996.3060 VIRIAL = 3403.1966 VOLUME = 101000.7907 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 2260000 TIME(PS) = 4670.000 TEMP(K) = 296.35 PRESS = -71.9 Etot = -38054.1301 EKtot = 6097.1851 EPtot = -44151.3152 BOND = 137.1874 ANGLE = 248.1187 DIHED = 446.8467 1-4 NB = 115.0840 1-4 EEL = -1358.3585 VDWAALS = 5352.3156 EELEC = -49092.5089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.2741 VIRIAL = 3067.0886 VOLUME = 100986.7462 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 2270000 TIME(PS) = 4690.000 TEMP(K) = 300.89 PRESS = 103.6 Etot = -38004.2306 EKtot = 6190.6587 EPtot = -44194.8893 BOND = 129.4624 ANGLE = 287.3941 DIHED = 447.2712 1-4 NB = 120.9389 1-4 EEL = -1347.4616 VDWAALS = 5539.0416 EELEC = -49371.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.3388 VIRIAL = 2690.3249 VOLUME = 101013.6020 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 2280000 TIME(PS) = 4710.000 TEMP(K) = 304.03 PRESS = 161.1 Etot = -37818.5211 EKtot = 6255.2866 EPtot = -44073.8077 BOND = 119.6818 ANGLE = 253.9656 DIHED = 444.4838 1-4 NB = 116.1093 1-4 EEL = -1341.0704 VDWAALS = 5431.2279 EELEC = -49098.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.4241 VIRIAL = 2618.3400 VOLUME = 100958.5541 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 2290000 TIME(PS) = 4730.000 TEMP(K) = 302.77 PRESS = 176.5 Etot = -37773.8827 EKtot = 6229.2144 EPtot = -44003.0971 BOND = 136.1465 ANGLE = 268.1452 DIHED = 449.4430 1-4 NB = 117.1727 1-4 EEL = -1351.8733 VDWAALS = 5422.8723 EELEC = -49045.0034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3003.4968 VIRIAL = 2618.3009 VOLUME = 101063.4666 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 2300000 TIME(PS) = 4750.000 TEMP(K) = 299.93 PRESS = -315.9 Etot = -37888.8724 EKtot = 6170.8716 EPtot = -44059.7440 BOND = 141.4124 ANGLE = 255.3129 DIHED = 446.5105 1-4 NB = 126.1580 1-4 EEL = -1360.1689 VDWAALS = 5300.1756 EELEC = -48969.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.5763 VIRIAL = 3602.0914 VOLUME = 100493.9356 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 2310000 TIME(PS) = 4770.000 TEMP(K) = 300.80 PRESS = -103.3 Etot = -37826.7892 EKtot = 6188.8271 EPtot = -44015.6163 BOND = 129.7336 ANGLE = 257.8424 DIHED = 451.8377 1-4 NB = 119.5317 1-4 EEL = -1364.8544 VDWAALS = 5333.1169 EELEC = -48942.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.7231 VIRIAL = 3120.9621 VOLUME = 100997.4104 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 2320000 TIME(PS) = 4790.000 TEMP(K) = 299.92 PRESS = -241.4 Etot = -37841.9850 EKtot = 6170.6118 EPtot = -44012.5969 BOND = 128.1358 ANGLE = 272.8861 DIHED = 451.3883 1-4 NB = 113.8767 1-4 EEL = -1349.7836 VDWAALS = 5352.4775 EELEC = -48981.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.3205 VIRIAL = 3419.4056 VOLUME = 100916.7918 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 2330000 TIME(PS) = 4810.000 TEMP(K) = 301.21 PRESS = 43.3 Etot = -37803.6780 EKtot = 6197.2656 EPtot = -44000.9436 BOND = 113.4786 ANGLE = 290.2441 DIHED = 446.0923 1-4 NB = 121.3314 1-4 EEL = -1353.7918 VDWAALS = 5407.1624 EELEC = -49025.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.7012 VIRIAL = 2761.4348 VOLUME = 100944.1904 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 2340000 TIME(PS) = 4830.000 TEMP(K) = 301.53 PRESS = 310.7 Etot = -37850.7011 EKtot = 6203.7354 EPtot = -44054.4364 BOND = 135.8358 ANGLE = 248.6532 DIHED = 448.7677 1-4 NB = 123.3843 1-4 EEL = -1344.9744 VDWAALS = 5592.9698 EELEC = -49259.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.5470 VIRIAL = 2258.3906 VOLUME = 100779.6345 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 2350000 TIME(PS) = 4850.000 TEMP(K) = 300.04 PRESS = 358.5 Etot = -37751.2810 EKtot = 6173.2173 EPtot = -43924.4982 BOND = 131.8412 ANGLE = 275.5562 DIHED = 455.3961 1-4 NB = 115.8736 1-4 EEL = -1344.0694 VDWAALS = 5512.8000 EELEC = -49071.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.6115 VIRIAL = 2127.5645 VOLUME = 100521.0213 Density = 1.0442 ------------------------------------------------------------------------------ NSTEP = 2360000 TIME(PS) = 4870.000 TEMP(K) = 304.86 PRESS = 377.5 Etot = -37701.1313 EKtot = 6272.3042 EPtot = -43973.4355 BOND = 143.4218 ANGLE = 267.4152 DIHED = 446.6660 1-4 NB = 119.1342 1-4 EEL = -1355.8059 VDWAALS = 5603.3738 EELEC = -49197.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.5473 VIRIAL = 2122.8392 VOLUME = 100568.1468 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 2370000 TIME(PS) = 4890.000 TEMP(K) = 295.79 PRESS = 132.1 Etot = -38108.1690 EKtot = 6085.6196 EPtot = -44193.7886 BOND = 135.8547 ANGLE = 252.6511 DIHED = 450.4074 1-4 NB = 114.4084 1-4 EEL = -1338.2218 VDWAALS = 5459.9806 EELEC = -49268.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2843.3164 VIRIAL = 2555.5783 VOLUME = 100893.6817 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 2380000 TIME(PS) = 4910.000 TEMP(K) = 301.66 PRESS = 62.2 Etot = -37906.0729 EKtot = 6206.4062 EPtot = -44112.4792 BOND = 129.5968 ANGLE = 255.7894 DIHED = 447.6885 1-4 NB = 113.5386 1-4 EEL = -1321.5090 VDWAALS = 5496.0921 EELEC = -49233.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.6632 VIRIAL = 2771.5180 VOLUME = 100632.0531 Density = 1.0430 ------------------------------------------------------------------------------ NSTEP = 2390000 TIME(PS) = 4930.000 TEMP(K) = 295.95 PRESS = -87.8 Etot = -37892.7109 EKtot = 6088.9116 EPtot = -43981.6225 BOND = 121.4994 ANGLE = 263.5364 DIHED = 453.9812 1-4 NB = 120.7909 1-4 EEL = -1346.9351 VDWAALS = 5275.1365 EELEC = -48869.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2839.5706 VIRIAL = 3029.3845 VOLUME = 100107.8221 Density = 1.0485 ------------------------------------------------------------------------------ NSTEP = 2400000 TIME(PS) = 4950.000 TEMP(K) = 302.93 PRESS = 178.2 Etot = -37973.7419 EKtot = 6232.6987 EPtot = -44206.4407 BOND = 130.9275 ANGLE = 255.9985 DIHED = 449.1200 1-4 NB = 113.3681 1-4 EEL = -1350.4077 VDWAALS = 5498.5089 EELEC = -49303.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2997.1257 VIRIAL = 2609.6888 VOLUME = 100687.1857 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 2410000 TIME(PS) = 4970.000 TEMP(K) = 298.41 PRESS = 7.8 Etot = -37966.4744 EKtot = 6139.6064 EPtot = -44106.0808 BOND = 136.0993 ANGLE = 258.8095 DIHED = 461.3658 1-4 NB = 119.9512 1-4 EEL = -1358.6563 VDWAALS = 5450.9346 EELEC = -49174.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2854.2153 VIRIAL = 2837.2430 VOLUME = 100575.0442 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 2420000 TIME(PS) = 4990.000 TEMP(K) = 298.60 PRESS = -77.5 Etot = -38091.0576 EKtot = 6143.4136 EPtot = -44234.4712 BOND = 133.1478 ANGLE = 252.1155 DIHED = 446.9731 1-4 NB = 117.9306 1-4 EEL = -1341.4417 VDWAALS = 5481.8915 EELEC = -49325.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.1664 VIRIAL = 3071.2247 VOLUME = 101005.0842 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 2430000 TIME(PS) = 5010.000 TEMP(K) = 302.39 PRESS = -262.5 Etot = -37995.8875 EKtot = 6221.5796 EPtot = -44217.4671 BOND = 120.5513 ANGLE = 250.0477 DIHED = 451.1742 1-4 NB = 117.8692 1-4 EEL = -1336.4807 VDWAALS = 5308.3495 EELEC = -49128.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.7462 VIRIAL = 3504.3993 VOLUME = 100326.1557 Density = 1.0462 ------------------------------------------------------------------------------ NSTEP = 2440000 TIME(PS) = 5030.000 TEMP(K) = 296.76 PRESS = 270.1 Etot = -38054.7895 EKtot = 6105.5942 EPtot = -44160.3837 BOND = 128.4676 ANGLE = 243.0827 DIHED = 452.7250 1-4 NB = 122.8625 1-4 EEL = -1331.9525 VDWAALS = 5536.8973 EELEC = -49312.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.9086 VIRIAL = 2297.8097 VOLUME = 100676.6629 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 2450000 TIME(PS) = 5050.000 TEMP(K) = 303.23 PRESS = 277.2 Etot = -37980.4143 EKtot = 6238.6792 EPtot = -44219.0935 BOND = 128.5908 ANGLE = 260.2785 DIHED = 450.6055 1-4 NB = 110.1800 1-4 EEL = -1346.7326 VDWAALS = 5535.8903 EELEC = -49357.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.6927 VIRIAL = 2323.5471 VOLUME = 100458.5485 Density = 1.0448 ------------------------------------------------------------------------------ NSTEP = 2460000 TIME(PS) = 5070.000 TEMP(K) = 295.47 PRESS = -172.7 Etot = -37918.4252 EKtot = 6079.0649 EPtot = -43997.4901 BOND = 123.8833 ANGLE = 256.1425 DIHED = 464.2905 1-4 NB = 116.9947 1-4 EEL = -1356.8198 VDWAALS = 5426.6836 EELEC = -49028.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.1662 VIRIAL = 3277.6220 VOLUME = 101255.4288 Density = 1.0366 ------------------------------------------------------------------------------ NSTEP = 2470000 TIME(PS) = 5090.000 TEMP(K) = 301.67 PRESS = 206.1 Etot = -37841.3439 EKtot = 6206.7466 EPtot = -44048.0905 BOND = 148.0046 ANGLE = 282.6387 DIHED = 449.1630 1-4 NB = 120.8294 1-4 EEL = -1340.3430 VDWAALS = 5609.0595 EELEC = -49317.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.6759 VIRIAL = 2492.0321 VOLUME = 101281.5017 Density = 1.0363 ------------------------------------------------------------------------------ NSTEP = 2480000 TIME(PS) = 5110.000 TEMP(K) = 299.70 PRESS = 258.1 Etot = -37983.8492 EKtot = 6166.1660 EPtot = -44150.0152 BOND = 143.4243 ANGLE = 245.6386 DIHED = 459.2922 1-4 NB = 118.4156 1-4 EEL = -1358.5828 VDWAALS = 5453.0088 EELEC = -49211.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2975.9805 VIRIAL = 2414.6932 VOLUME = 100724.3154 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 2490000 TIME(PS) = 5130.000 TEMP(K) = 309.87 PRESS = -663.3 Etot = -37732.3005 EKtot = 6375.4814 EPtot = -44107.7820 BOND = 139.5299 ANGLE = 252.3648 DIHED = 452.8907 1-4 NB = 125.8087 1-4 EEL = -1341.0570 VDWAALS = 5159.5956 EELEC = -48896.9146 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3074.2241 VIRIAL = 4517.4110 VOLUME = 100766.8897 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 2500000 TIME(PS) = 5150.000 TEMP(K) = 302.49 PRESS = -202.6 Etot = -37956.2942 EKtot = 6223.5605 EPtot = -44179.8547 BOND = 117.1860 ANGLE = 260.8322 DIHED = 457.9711 1-4 NB = 114.9579 1-4 EEL = -1330.9633 VDWAALS = 5396.1204 EELEC = -49195.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2977.5658 VIRIAL = 3420.0650 VOLUME = 101176.9338 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 2510000 TIME(PS) = 5170.000 TEMP(K) = 301.91 PRESS = 1.2 Etot = -37594.2220 EKtot = 6211.7100 EPtot = -43805.9319 BOND = 142.9824 ANGLE = 286.7067 DIHED = 465.6466 1-4 NB = 117.9440 1-4 EEL = -1375.3759 VDWAALS = 5364.8883 EELEC = -48808.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2974.2030 VIRIAL = 2971.4698 VOLUME = 101849.1882 Density = 1.0305 ------------------------------------------------------------------------------ NSTEP = 2520000 TIME(PS) = 5190.000 TEMP(K) = 305.40 PRESS = -53.4 Etot = -37788.5485 EKtot = 6283.3423 EPtot = -44071.8908 BOND = 140.6436 ANGLE = 256.6559 DIHED = 443.4585 1-4 NB = 114.5303 1-4 EEL = -1362.6544 VDWAALS = 5406.9299 EELEC = -49071.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3013.1150 VIRIAL = 3129.5257 VOLUME = 100885.5959 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 2530000 TIME(PS) = 5210.000 TEMP(K) = 293.26 PRESS = -167.5 Etot = -38013.8222 EKtot = 6033.6431 EPtot = -44047.4653 BOND = 141.7777 ANGLE = 273.8616 DIHED = 452.5373 1-4 NB = 114.0846 1-4 EEL = -1342.4719 VDWAALS = 5436.4632 EELEC = -49123.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2833.8205 VIRIAL = 3199.6702 VOLUME = 101143.5223 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 2540000 TIME(PS) = 5230.000 TEMP(K) = 297.30 PRESS = 52.8 Etot = -37759.9703 EKtot = 6116.7598 EPtot = -43876.7300 BOND = 131.6160 ANGLE = 279.3150 DIHED = 452.7984 1-4 NB = 119.4521 1-4 EEL = -1351.1562 VDWAALS = 5285.6319 EELEC = -48794.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.9060 VIRIAL = 2787.8177 VOLUME = 100912.7717 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 2550000 TIME(PS) = 5250.000 TEMP(K) = 305.50 PRESS = -266.0 Etot = -37987.4174 EKtot = 6285.4429 EPtot = -44272.8603 BOND = 133.8174 ANGLE = 243.6051 DIHED = 438.9699 1-4 NB = 119.6061 1-4 EEL = -1336.2247 VDWAALS = 5424.8662 EELEC = -49297.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.6155 VIRIAL = 3534.8654 VOLUME = 100337.7530 Density = 1.0461 ------------------------------------------------------------------------------ NSTEP = 2560000 TIME(PS) = 5270.000 TEMP(K) = 301.67 PRESS = 333.1 Etot = -37887.6997 EKtot = 6206.7627 EPtot = -44094.4624 BOND = 141.4406 ANGLE = 240.5017 DIHED = 445.3746 1-4 NB = 118.3147 1-4 EEL = -1359.2609 VDWAALS = 5607.4667 EELEC = -49288.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.5531 VIRIAL = 2226.0024 VOLUME = 100741.7957 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 2570000 TIME(PS) = 5290.000 TEMP(K) = 299.87 PRESS = 399.8 Etot = -37674.4378 EKtot = 6169.6519 EPtot = -43844.0897 BOND = 133.0612 ANGLE = 262.5338 DIHED = 460.4136 1-4 NB = 118.9774 1-4 EEL = -1344.6324 VDWAALS = 5566.4849 EELEC = -49040.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.5937 VIRIAL = 2029.5117 VOLUME = 100903.7439 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 2580000 TIME(PS) = 5310.000 TEMP(K) = 298.03 PRESS = 51.4 Etot = -38090.3051 EKtot = 6131.7007 EPtot = -44222.0057 BOND = 138.5457 ANGLE = 260.7615 DIHED = 445.7079 1-4 NB = 111.3351 1-4 EEL = -1342.0937 VDWAALS = 5526.6001 EELEC = -49362.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.8730 VIRIAL = 2820.1576 VOLUME = 100685.9272 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 2590000 TIME(PS) = 5330.000 TEMP(K) = 300.26 PRESS = 39.0 Etot = -38091.6877 EKtot = 6177.7407 EPtot = -44269.4284 BOND = 120.3714 ANGLE = 259.8060 DIHED = 457.9495 1-4 NB = 123.2659 1-4 EEL = -1320.3633 VDWAALS = 5582.2844 EELEC = -49492.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2946.3080 VIRIAL = 2861.4431 VOLUME = 100756.9914 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 2600000 TIME(PS) = 5350.000 TEMP(K) = 299.80 PRESS = 243.0 Etot = -37994.7210 EKtot = 6168.1147 EPtot = -44162.8358 BOND = 142.3504 ANGLE = 250.7714 DIHED = 471.8483 1-4 NB = 107.2432 1-4 EEL = -1351.1851 VDWAALS = 5504.4315 EELEC = -49288.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.5713 VIRIAL = 2389.9869 VOLUME = 100765.9252 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 2610000 TIME(PS) = 5370.000 TEMP(K) = 302.44 PRESS = 83.9 Etot = -37697.9930 EKtot = 6222.5166 EPtot = -43920.5096 BOND = 100.2876 ANGLE = 259.1383 DIHED = 455.6658 1-4 NB = 125.5288 1-4 EEL = -1329.1065 VDWAALS = 5460.1290 EELEC = -48992.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2963.0712 VIRIAL = 2779.9938 VOLUME = 101088.9585 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 2620000 TIME(PS) = 5390.000 TEMP(K) = 302.61 PRESS = 327.2 Etot = -37641.4420 EKtot = 6226.1021 EPtot = -43867.5441 BOND = 127.0959 ANGLE = 258.9225 DIHED = 447.8888 1-4 NB = 122.1686 1-4 EEL = -1361.5781 VDWAALS = 5478.4791 EELEC = -48940.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.7978 VIRIAL = 2219.3008 VOLUME = 100567.1194 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 2630000 TIME(PS) = 5410.000 TEMP(K) = 300.62 PRESS = -307.5 Etot = -37878.6135 EKtot = 6185.0996 EPtot = -44063.7132 BOND = 133.3618 ANGLE = 287.3852 DIHED = 464.7016 1-4 NB = 119.7238 1-4 EEL = -1345.4816 VDWAALS = 5313.5150 EELEC = -49036.9191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.7623 VIRIAL = 3560.3591 VOLUME = 101161.2997 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 2640000 TIME(PS) = 5430.000 TEMP(K) = 298.35 PRESS = 62.3 Etot = -37945.2427 EKtot = 6138.3901 EPtot = -44083.6328 BOND = 123.5627 ANGLE = 263.6037 DIHED = 449.4505 1-4 NB = 114.3711 1-4 EEL = -1341.2750 VDWAALS = 5502.2050 EELEC = -49195.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2963.4560 VIRIAL = 2827.6582 VOLUME = 101032.6218 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 2650000 TIME(PS) = 5450.000 TEMP(K) = 305.40 PRESS = -347.6 Etot = -37718.6725 EKtot = 6283.3271 EPtot = -44001.9996 BOND = 131.2575 ANGLE = 252.4925 DIHED = 462.6200 1-4 NB = 118.4897 1-4 EEL = -1352.0680 VDWAALS = 5243.7654 EELEC = -48858.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.2627 VIRIAL = 3690.3593 VOLUME = 100614.8244 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 2660000 TIME(PS) = 5470.000 TEMP(K) = 300.44 PRESS = 234.0 Etot = -37789.0414 EKtot = 6181.4053 EPtot = -43970.4467 BOND = 141.4471 ANGLE = 271.8760 DIHED = 452.5354 1-4 NB = 122.7283 1-4 EEL = -1349.0422 VDWAALS = 5537.0373 EELEC = -49147.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.6922 VIRIAL = 2410.0143 VOLUME = 101079.6035 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 2670000 TIME(PS) = 5490.000 TEMP(K) = 297.51 PRESS = -6.4 Etot = -38056.9748 EKtot = 6121.1782 EPtot = -44178.1530 BOND = 124.6312 ANGLE = 264.0550 DIHED = 448.6058 1-4 NB = 115.9320 1-4 EEL = -1349.6151 VDWAALS = 5518.0715 EELEC = -49299.8335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2856.5902 VIRIAL = 2870.4457 VOLUME = 100825.3729 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 2680000 TIME(PS) = 5510.000 TEMP(K) = 300.04 PRESS = -6.9 Etot = -37874.1670 EKtot = 6173.2251 EPtot = -44047.3921 BOND = 131.4344 ANGLE = 274.8080 DIHED = 437.7342 1-4 NB = 110.1423 1-4 EEL = -1325.2163 VDWAALS = 5398.0984 EELEC = -49074.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.8873 VIRIAL = 2918.8762 VOLUME = 100745.2230 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 2690000 TIME(PS) = 5530.000 TEMP(K) = 301.20 PRESS = -162.3 Etot = -37806.6260 EKtot = 6196.9355 EPtot = -44003.5616 BOND = 113.1465 ANGLE = 249.5155 DIHED = 446.1637 1-4 NB = 120.0635 1-4 EEL = -1318.0749 VDWAALS = 5245.1640 EELEC = -48859.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.4586 VIRIAL = 3281.5808 VOLUME = 100502.9252 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 2700000 TIME(PS) = 5550.000 TEMP(K) = 298.29 PRESS = 3.0 Etot = -37768.1495 EKtot = 6137.1479 EPtot = -43905.2975 BOND = 132.7775 ANGLE = 258.1072 DIHED = 452.5447 1-4 NB = 114.8334 1-4 EEL = -1373.1325 VDWAALS = 5310.8202 EELEC = -48801.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.4596 VIRIAL = 2899.9954 VOLUME = 100811.9835 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 2710000 TIME(PS) = 5570.000 TEMP(K) = 303.82 PRESS = -341.9 Etot = -37723.1739 EKtot = 6251.0010 EPtot = -43974.1749 BOND = 132.9047 ANGLE = 251.0177 DIHED = 454.9586 1-4 NB = 113.6313 1-4 EEL = -1351.3904 VDWAALS = 5252.2870 EELEC = -48827.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2973.0433 VIRIAL = 3717.6254 VOLUME = 100852.8414 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 2720000 TIME(PS) = 5590.000 TEMP(K) = 301.86 PRESS = 82.0 Etot = -37864.1957 EKtot = 6210.5386 EPtot = -44074.7343 BOND = 141.4807 ANGLE = 271.8455 DIHED = 446.1335 1-4 NB = 121.3372 1-4 EEL = -1342.4428 VDWAALS = 5458.5955 EELEC = -49171.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.6866 VIRIAL = 2787.2315 VOLUME = 100765.8470 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 2730000 TIME(PS) = 5610.000 TEMP(K) = 302.06 PRESS = 114.7 Etot = -37806.0687 EKtot = 6214.7944 EPtot = -44020.8631 BOND = 139.8723 ANGLE = 265.4054 DIHED = 453.8553 1-4 NB = 118.8350 1-4 EEL = -1355.7294 VDWAALS = 5488.6444 EELEC = -49131.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.1516 VIRIAL = 2673.3705 VOLUME = 100846.6567 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 2740000 TIME(PS) = 5630.000 TEMP(K) = 298.62 PRESS = 86.9 Etot = -37867.2667 EKtot = 6143.9336 EPtot = -44011.2003 BOND = 135.6691 ANGLE = 274.1827 DIHED = 442.3116 1-4 NB = 113.7986 1-4 EEL = -1374.7624 VDWAALS = 5472.8093 EELEC = -49075.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2848.2340 VIRIAL = 2659.5037 VOLUME = 100595.9105 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 2750000 TIME(PS) = 5650.000 TEMP(K) = 296.42 PRESS = -118.0 Etot = -37890.7087 EKtot = 6098.6655 EPtot = -43989.3742 BOND = 129.7280 ANGLE = 259.3495 DIHED = 460.5887 1-4 NB = 118.3355 1-4 EEL = -1345.9112 VDWAALS = 5407.7870 EELEC = -49019.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2868.0601 VIRIAL = 3125.0923 VOLUME = 100868.4572 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 2760000 TIME(PS) = 5670.000 TEMP(K) = 300.17 PRESS = 112.5 Etot = -37799.1235 EKtot = 6175.7295 EPtot = -43974.8530 BOND = 139.4793 ANGLE = 262.2105 DIHED = 458.3999 1-4 NB = 122.4737 1-4 EEL = -1337.7034 VDWAALS = 5502.2610 EELEC = -49121.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.6172 VIRIAL = 2704.7029 VOLUME = 101275.9848 Density = 1.0364 ------------------------------------------------------------------------------ NSTEP = 2770000 TIME(PS) = 5690.000 TEMP(K) = 300.00 PRESS = 618.1 Etot = -37878.2080 EKtot = 6172.3770 EPtot = -44050.5850 BOND = 134.4720 ANGLE = 274.7338 DIHED = 445.0864 1-4 NB = 118.6003 1-4 EEL = -1366.1320 VDWAALS = 5704.5190 EELEC = -49361.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.4439 VIRIAL = 1551.4224 VOLUME = 101012.2923 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 2780000 TIME(PS) = 5710.000 TEMP(K) = 298.07 PRESS = 194.6 Etot = -37900.6813 EKtot = 6132.5068 EPtot = -44033.1881 BOND = 136.8917 ANGLE = 256.7672 DIHED = 451.5182 1-4 NB = 121.3577 1-4 EEL = -1354.0137 VDWAALS = 5468.4020 EELEC = -49114.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.1514 VIRIAL = 2497.9628 VOLUME = 100484.4557 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 2790000 TIME(PS) = 5730.000 TEMP(K) = 302.48 PRESS = -426.0 Etot = -37904.5926 EKtot = 6223.2676 EPtot = -44127.8601 BOND = 127.5164 ANGLE = 269.5065 DIHED = 453.3442 1-4 NB = 116.6877 1-4 EEL = -1360.8409 VDWAALS = 5266.9329 EELEC = -49001.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.2495 VIRIAL = 3903.0685 VOLUME = 100549.7183 Density = 1.0439 ------------------------------------------------------------------------------ NSTEP = 2800000 TIME(PS) = 5750.000 TEMP(K) = 303.81 PRESS = 71.5 Etot = -37732.5880 EKtot = 6250.7632 EPtot = -43983.3512 BOND = 135.1916 ANGLE = 257.8334 DIHED = 440.3512 1-4 NB = 116.6771 1-4 EEL = -1348.9940 VDWAALS = 5327.8059 EELEC = -48912.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.6897 VIRIAL = 2746.9905 VOLUME = 100859.4376 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 2810000 TIME(PS) = 5770.000 TEMP(K) = 293.24 PRESS = 414.8 Etot = -38023.7945 EKtot = 6033.2344 EPtot = -44057.0289 BOND = 141.6630 ANGLE = 257.8355 DIHED = 456.6841 1-4 NB = 117.7035 1-4 EEL = -1336.4431 VDWAALS = 5592.8014 EELEC = -49287.2733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2832.8183 VIRIAL = 1927.6449 VOLUME = 101061.6708 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 2820000 TIME(PS) = 5790.000 TEMP(K) = 297.80 PRESS = 360.2 Etot = -37783.3024 EKtot = 6127.0752 EPtot = -43910.3776 BOND = 136.3028 ANGLE = 256.6196 DIHED = 461.4084 1-4 NB = 112.2365 1-4 EEL = -1351.7647 VDWAALS = 5441.9096 EELEC = -48967.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.6026 VIRIAL = 2140.4886 VOLUME = 100680.8197 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 2830000 TIME(PS) = 5810.000 TEMP(K) = 301.52 PRESS = 79.8 Etot = -37806.8406 EKtot = 6203.5259 EPtot = -44010.3665 BOND = 146.7401 ANGLE = 279.3882 DIHED = 445.5712 1-4 NB = 113.2559 1-4 EEL = -1349.4212 VDWAALS = 5481.0851 EELEC = -49126.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.3834 VIRIAL = 2748.1378 VOLUME = 100594.4723 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 2840000 TIME(PS) = 5830.000 TEMP(K) = 295.86 PRESS = -95.2 Etot = -37812.4059 EKtot = 6087.0464 EPtot = -43899.4523 BOND = 126.5514 ANGLE = 257.5363 DIHED = 447.9513 1-4 NB = 113.2867 1-4 EEL = -1354.9176 VDWAALS = 5307.8760 EELEC = -48797.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.4651 VIRIAL = 3093.1073 VOLUME = 100570.6394 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 2850000 TIME(PS) = 5850.000 TEMP(K) = 297.41 PRESS = -27.5 Etot = -37893.1429 EKtot = 6119.0806 EPtot = -44012.2234 BOND = 124.1948 ANGLE = 252.4151 DIHED = 456.8584 1-4 NB = 114.0568 1-4 EEL = -1365.6918 VDWAALS = 5460.3781 EELEC = -49054.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2820.2612 VIRIAL = 2880.0073 VOLUME = 100551.9029 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 2860000 TIME(PS) = 5870.000 TEMP(K) = 299.74 PRESS = -158.4 Etot = -38024.1418 EKtot = 6166.9780 EPtot = -44191.1198 BOND = 120.7896 ANGLE = 256.4709 DIHED = 451.5577 1-4 NB = 110.9021 1-4 EEL = -1335.3860 VDWAALS = 5455.9690 EELEC = -49251.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2857.7190 VIRIAL = 3202.1432 VOLUME = 100691.9882 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 2870000 TIME(PS) = 5890.000 TEMP(K) = 294.72 PRESS = 43.2 Etot = -38016.5990 EKtot = 6063.7461 EPtot = -44080.3451 BOND = 143.9107 ANGLE = 268.1445 DIHED = 441.6612 1-4 NB = 115.1347 1-4 EEL = -1349.4180 VDWAALS = 5444.0521 EELEC = -49143.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2863.9479 VIRIAL = 2770.2375 VOLUME = 100541.2290 Density = 1.0440 ------------------------------------------------------------------------------ NSTEP = 2880000 TIME(PS) = 5910.000 TEMP(K) = 301.29 PRESS = -39.1 Etot = -37841.5236 EKtot = 6198.8486 EPtot = -44040.3722 BOND = 121.6745 ANGLE = 288.0958 DIHED = 444.5069 1-4 NB = 116.2412 1-4 EEL = -1358.0656 VDWAALS = 5427.8584 EELEC = -49080.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2966.0964 VIRIAL = 3051.0129 VOLUME = 100639.8242 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 2890000 TIME(PS) = 5930.000 TEMP(K) = 295.12 PRESS = -57.1 Etot = -37989.5144 EKtot = 6071.9731 EPtot = -44061.4875 BOND = 127.5229 ANGLE = 279.1829 DIHED = 441.8375 1-4 NB = 114.6431 1-4 EEL = -1362.4223 VDWAALS = 5402.1237 EELEC = -49064.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2848.1497 VIRIAL = 2972.3442 VOLUME = 100732.3910 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 2900000 TIME(PS) = 5950.000 TEMP(K) = 294.93 PRESS = -168.1 Etot = -37972.9334 EKtot = 6068.1064 EPtot = -44041.0398 BOND = 136.9466 ANGLE = 264.7224 DIHED = 457.6871 1-4 NB = 119.3197 1-4 EEL = -1354.0219 VDWAALS = 5320.0102 EELEC = -48985.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.9216 VIRIAL = 3297.3210 VOLUME = 100702.2372 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 2910000 TIME(PS) = 5970.000 TEMP(K) = 297.36 PRESS = -296.8 Etot = -38047.6756 EKtot = 6118.0923 EPtot = -44165.7678 BOND = 136.1011 ANGLE = 254.8554 DIHED = 454.3867 1-4 NB = 127.3036 1-4 EEL = -1345.5752 VDWAALS = 5368.1073 EELEC = -49160.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.4945 VIRIAL = 3529.5422 VOLUME = 100807.3874 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 2920000 TIME(PS) = 5990.000 TEMP(K) = 296.46 PRESS = -160.5 Etot = -38177.8970 EKtot = 6099.4102 EPtot = -44277.3072 BOND = 130.7493 ANGLE = 259.7266 DIHED = 448.8323 1-4 NB = 116.6914 1-4 EEL = -1360.9173 VDWAALS = 5411.5213 EELEC = -49283.9108 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2830.7756 VIRIAL = 3179.7495 VOLUME = 100695.9161 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 2930000 TIME(PS) = 6010.000 TEMP(K) = 299.30 PRESS = -274.2 Etot = -37988.3095 EKtot = 6157.9365 EPtot = -44146.2460 BOND = 124.0466 ANGLE = 268.2687 DIHED = 456.6483 1-4 NB = 115.0288 1-4 EEL = -1336.1334 VDWAALS = 5367.3791 EELEC = -49141.4841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.1194 VIRIAL = 3505.6777 VOLUME = 100752.9008 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 2940000 TIME(PS) = 6030.000 TEMP(K) = 305.51 PRESS = 154.7 Etot = -37666.6670 EKtot = 6285.6377 EPtot = -43952.3047 BOND = 114.1687 ANGLE = 271.5717 DIHED = 453.6206 1-4 NB = 122.4320 1-4 EEL = -1354.7798 VDWAALS = 5440.1931 EELEC = -48999.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3017.4313 VIRIAL = 2680.4416 VOLUME = 100891.1955 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 2950000 TIME(PS) = 6050.000 TEMP(K) = 297.00 PRESS = -22.8 Etot = -38058.0029 EKtot = 6110.6772 EPtot = -44168.6802 BOND = 123.5464 ANGLE = 267.5170 DIHED = 459.7700 1-4 NB = 115.2366 1-4 EEL = -1335.5471 VDWAALS = 5462.9420 EELEC = -49262.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.1106 VIRIAL = 2942.6745 VOLUME = 100484.9972 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 2960000 TIME(PS) = 6070.000 TEMP(K) = 295.41 PRESS = -262.9 Etot = -37951.9202 EKtot = 6077.9287 EPtot = -44029.8489 BOND = 115.6950 ANGLE = 277.0115 DIHED = 441.0058 1-4 NB = 114.1592 1-4 EEL = -1328.0134 VDWAALS = 5281.8250 EELEC = -48931.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.1138 VIRIAL = 3461.6292 VOLUME = 100523.0399 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 2970000 TIME(PS) = 6090.000 TEMP(K) = 298.47 PRESS = 190.8 Etot = -37898.9523 EKtot = 6140.7842 EPtot = -44039.7365 BOND = 125.1411 ANGLE = 245.4286 DIHED = 453.3465 1-4 NB = 118.1291 1-4 EEL = -1351.9121 VDWAALS = 5599.4089 EELEC = -49229.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.6906 VIRIAL = 2478.9264 VOLUME = 101152.7266 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 2980000 TIME(PS) = 6110.000 TEMP(K) = 295.39 PRESS = 161.5 Etot = -38206.5438 EKtot = 6077.3955 EPtot = -44283.9393 BOND = 127.1770 ANGLE = 258.4038 DIHED = 456.8331 1-4 NB = 122.5933 1-4 EEL = -1342.9119 VDWAALS = 5444.8843 EELEC = -49350.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2831.0227 VIRIAL = 2481.2335 VOLUME = 100292.2097 Density = 1.0465 ------------------------------------------------------------------------------ NSTEP = 2990000 TIME(PS) = 6130.000 TEMP(K) = 302.48 PRESS = 90.9 Etot = -37666.8776 EKtot = 6223.3545 EPtot = -43890.2321 BOND = 132.0223 ANGLE = 274.3858 DIHED = 461.4669 1-4 NB = 115.8342 1-4 EEL = -1337.0747 VDWAALS = 5463.9000 EELEC = -49000.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.3383 VIRIAL = 2743.1454 VOLUME = 100978.1675 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 3000000 TIME(PS) = 6150.000 TEMP(K) = 301.26 PRESS = 359.1 Etot = -37790.6324 EKtot = 6198.1489 EPtot = -43988.7814 BOND = 144.2324 ANGLE = 269.2632 DIHED = 451.1641 1-4 NB = 115.4246 1-4 EEL = -1367.3010 VDWAALS = 5557.9962 EELEC = -49159.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.9752 VIRIAL = 2159.3742 VOLUME = 100689.8164 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 3010000 TIME(PS) = 6170.000 TEMP(K) = 299.29 PRESS = 67.9 Etot = -37976.9386 EKtot = 6157.7129 EPtot = -44134.6515 BOND = 131.1788 ANGLE = 262.5542 DIHED = 478.7921 1-4 NB = 117.6530 1-4 EEL = -1361.6611 VDWAALS = 5427.1129 EELEC = -49190.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.7059 VIRIAL = 2763.2669 VOLUME = 100601.5408 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 3020000 TIME(PS) = 6190.000 TEMP(K) = 301.93 PRESS = 290.0 Etot = -37900.7148 EKtot = 6212.0273 EPtot = -44112.7422 BOND = 139.9253 ANGLE = 253.4056 DIHED = 455.7138 1-4 NB = 112.8408 1-4 EEL = -1372.4182 VDWAALS = 5550.3427 EELEC = -49252.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2967.0130 VIRIAL = 2336.1950 VOLUME = 100755.6400 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 3030000 TIME(PS) = 6210.000 TEMP(K) = 299.84 PRESS = -358.2 Etot = -37840.7253 EKtot = 6169.0874 EPtot = -44009.8127 BOND = 117.7809 ANGLE = 246.6763 DIHED = 458.7375 1-4 NB = 120.9855 1-4 EEL = -1348.2293 VDWAALS = 5270.0922 EELEC = -48875.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.8945 VIRIAL = 3659.0486 VOLUME = 101001.2027 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 3040000 TIME(PS) = 6230.000 TEMP(K) = 299.60 PRESS = 90.8 Etot = -37817.2658 EKtot = 6164.1089 EPtot = -43981.3746 BOND = 113.1273 ANGLE = 271.6727 DIHED = 454.7445 1-4 NB = 114.9787 1-4 EEL = -1350.0086 VDWAALS = 5342.5494 EELEC = -48928.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.1114 VIRIAL = 2701.7806 VOLUME = 100619.1452 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 3050000 TIME(PS) = 6250.000 TEMP(K) = 302.63 PRESS = 75.9 Etot = -37798.1683 EKtot = 6226.3892 EPtot = -44024.5574 BOND = 141.9750 ANGLE = 254.9601 DIHED = 454.1788 1-4 NB = 117.1226 1-4 EEL = -1357.6852 VDWAALS = 5404.8936 EELEC = -49040.0022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.7750 VIRIAL = 2793.9038 VOLUME = 100596.9377 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 3060000 TIME(PS) = 6270.000 TEMP(K) = 299.94 PRESS = -180.9 Etot = -38085.3660 EKtot = 6171.1553 EPtot = -44256.5213 BOND = 126.9203 ANGLE = 245.6033 DIHED = 468.3967 1-4 NB = 127.2160 1-4 EEL = -1341.8448 VDWAALS = 5474.3048 EELEC = -49357.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.3958 VIRIAL = 3334.6927 VOLUME = 100689.9313 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 3070000 TIME(PS) = 6290.000 TEMP(K) = 298.51 PRESS = -305.6 Etot = -37860.2181 EKtot = 6141.5708 EPtot = -44001.7889 BOND = 114.9298 ANGLE = 261.7059 DIHED = 446.4540 1-4 NB = 123.1511 1-4 EEL = -1350.0385 VDWAALS = 5264.6035 EELEC = -48862.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2841.2506 VIRIAL = 3505.6678 VOLUME = 100679.8899 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 3080000 TIME(PS) = 6310.000 TEMP(K) = 300.18 PRESS = 226.9 Etot = -37725.6736 EKtot = 6176.0020 EPtot = -43901.6756 BOND = 127.3555 ANGLE = 238.4554 DIHED = 462.5281 1-4 NB = 116.4017 1-4 EEL = -1347.1997 VDWAALS = 5489.4385 EELEC = -48988.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.8488 VIRIAL = 2402.9565 VOLUME = 101035.2169 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 3090000 TIME(PS) = 6330.000 TEMP(K) = 299.40 PRESS = -14.3 Etot = -37893.8455 EKtot = 6159.9023 EPtot = -44053.7478 BOND = 128.7713 ANGLE = 251.4277 DIHED = 459.4427 1-4 NB = 122.0407 1-4 EEL = -1351.7125 VDWAALS = 5375.2740 EELEC = -49038.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.9570 VIRIAL = 2953.0129 VOLUME = 100736.9403 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 3100000 TIME(PS) = 6350.000 TEMP(K) = 300.31 PRESS = 238.9 Etot = -37900.1404 EKtot = 6178.6992 EPtot = -44078.8396 BOND = 135.8895 ANGLE = 268.7172 DIHED = 465.6684 1-4 NB = 117.5959 1-4 EEL = -1344.3839 VDWAALS = 5573.4885 EELEC = -49295.8153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2964.2774 VIRIAL = 2442.8807 VOLUME = 101079.2087 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 3110000 TIME(PS) = 6370.000 TEMP(K) = 295.79 PRESS = 99.6 Etot = -37778.1875 EKtot = 6085.7632 EPtot = -43863.9507 BOND = 125.1463 ANGLE = 260.9470 DIHED = 473.4418 1-4 NB = 113.9328 1-4 EEL = -1346.3585 VDWAALS = 5367.9822 EELEC = -48859.0423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2869.9579 VIRIAL = 2653.5008 VOLUME = 100663.4807 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 3120000 TIME(PS) = 6390.000 TEMP(K) = 297.67 PRESS = -302.4 Etot = -38027.2286 EKtot = 6124.3623 EPtot = -44151.5909 BOND = 124.7918 ANGLE = 252.7900 DIHED = 456.4005 1-4 NB = 117.8883 1-4 EEL = -1346.2462 VDWAALS = 5417.9942 EELEC = -49175.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.6192 VIRIAL = 3572.8813 VOLUME = 100987.5734 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 3130000 TIME(PS) = 6410.000 TEMP(K) = 299.14 PRESS = -494.9 Etot = -38007.9668 EKtot = 6154.6729 EPtot = -44162.6396 BOND = 116.2178 ANGLE = 265.6219 DIHED = 453.6435 1-4 NB = 124.6948 1-4 EEL = -1315.0324 VDWAALS = 5326.0608 EELEC = -49133.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.7892 VIRIAL = 3985.5524 VOLUME = 100864.2894 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 3140000 TIME(PS) = 6430.000 TEMP(K) = 298.63 PRESS = 32.6 Etot = -37966.1691 EKtot = 6144.1069 EPtot = -44110.2760 BOND = 137.0985 ANGLE = 267.5035 DIHED = 466.8174 1-4 NB = 116.4006 1-4 EEL = -1350.8890 VDWAALS = 5369.7032 EELEC = -49116.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.0370 VIRIAL = 2874.2731 VOLUME = 100427.5972 Density = 1.0451 ------------------------------------------------------------------------------ NSTEP = 3150000 TIME(PS) = 6450.000 TEMP(K) = 299.01 PRESS = 519.0 Etot = -37913.7053 EKtot = 6152.0396 EPtot = -44065.7449 BOND = 143.2752 ANGLE = 247.4373 DIHED = 453.9294 1-4 NB = 119.9718 1-4 EEL = -1345.6685 VDWAALS = 5573.4973 EELEC = -49258.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.4732 VIRIAL = 1767.7980 VOLUME = 100541.0158 Density = 1.0440 ------------------------------------------------------------------------------ NSTEP = 3160000 TIME(PS) = 6470.000 TEMP(K) = 297.89 PRESS = 327.9 Etot = -37989.9646 EKtot = 6128.8457 EPtot = -44118.8103 BOND = 129.2749 ANGLE = 275.0239 DIHED = 470.0918 1-4 NB = 112.4023 1-4 EEL = -1349.8294 VDWAALS = 5576.5374 EELEC = -49332.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.0780 VIRIAL = 2174.4164 VOLUME = 100370.0949 Density = 1.0457 ------------------------------------------------------------------------------ NSTEP = 3170000 TIME(PS) = 6490.000 TEMP(K) = 298.66 PRESS = -75.3 Etot = -37935.4166 EKtot = 6144.7246 EPtot = -44080.1412 BOND = 140.1992 ANGLE = 243.2031 DIHED = 447.3189 1-4 NB = 127.2582 1-4 EEL = -1325.7359 VDWAALS = 5389.8331 EELEC = -49102.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.0987 VIRIAL = 3051.7163 VOLUME = 100654.5015 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 3180000 TIME(PS) = 6510.000 TEMP(K) = 294.57 PRESS = -95.8 Etot = -38125.5683 EKtot = 6060.4990 EPtot = -44186.0673 BOND = 129.5917 ANGLE = 261.9772 DIHED = 441.2760 1-4 NB = 113.6485 1-4 EEL = -1349.4995 VDWAALS = 5463.8214 EELEC = -49246.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2872.7259 VIRIAL = 3080.7775 VOLUME = 100531.5099 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 3190000 TIME(PS) = 6530.000 TEMP(K) = 304.27 PRESS = 230.8 Etot = -37800.4109 EKtot = 6260.0825 EPtot = -44060.4934 BOND = 121.1721 ANGLE = 262.0934 DIHED = 445.5614 1-4 NB = 117.5637 1-4 EEL = -1343.5471 VDWAALS = 5565.5108 EELEC = -49228.8476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.8835 VIRIAL = 2432.8758 VOLUME = 101321.4136 Density = 1.0359 ------------------------------------------------------------------------------ NSTEP = 3200000 TIME(PS) = 6550.000 TEMP(K) = 299.47 PRESS = 302.3 Etot = -37909.7377 EKtot = 6161.4160 EPtot = -44071.1537 BOND = 133.5442 ANGLE = 274.4716 DIHED = 434.6236 1-4 NB = 118.5480 1-4 EEL = -1344.0775 VDWAALS = 5502.4051 EELEC = -49190.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.7741 VIRIAL = 2248.8616 VOLUME = 100629.4708 Density = 1.0430 ------------------------------------------------------------------------------ NSTEP = 3210000 TIME(PS) = 6570.000 TEMP(K) = 297.75 PRESS = -60.6 Etot = -37921.5553 EKtot = 6125.9775 EPtot = -44047.5329 BOND = 122.7236 ANGLE = 274.5949 DIHED = 453.8482 1-4 NB = 127.5370 1-4 EEL = -1332.7038 VDWAALS = 5392.1224 EELEC = -49085.6554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.1572 VIRIAL = 3023.9466 VOLUME = 100655.0334 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 3220000 TIME(PS) = 6590.000 TEMP(K) = 299.96 PRESS = -542.4 Etot = -37922.6780 EKtot = 6171.5522 EPtot = -44094.2303 BOND = 119.6887 ANGLE = 256.0410 DIHED = 450.3453 1-4 NB = 120.1752 1-4 EEL = -1325.2176 VDWAALS = 5216.4528 EELEC = -48931.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.4598 VIRIAL = 4089.2606 VOLUME = 100750.4182 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 3230000 TIME(PS) = 6610.000 TEMP(K) = 299.11 PRESS = -414.2 Etot = -38009.6113 EKtot = 6153.9478 EPtot = -44163.5591 BOND = 120.3512 ANGLE = 268.2464 DIHED = 452.3976 1-4 NB = 116.6056 1-4 EEL = -1343.9120 VDWAALS = 5361.1048 EELEC = -49138.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2862.9703 VIRIAL = 3763.8890 VOLUME = 100740.0730 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 3240000 TIME(PS) = 6630.000 TEMP(K) = 297.92 PRESS = 194.1 Etot = -37947.1569 EKtot = 6129.4956 EPtot = -44076.6525 BOND = 133.3819 ANGLE = 256.1831 DIHED = 447.5259 1-4 NB = 116.6173 1-4 EEL = -1340.4676 VDWAALS = 5501.9027 EELEC = -49191.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.8937 VIRIAL = 2465.1244 VOLUME = 100868.3391 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 3250000 TIME(PS) = 6650.000 TEMP(K) = 295.56 PRESS = 31.9 Etot = -38030.7157 EKtot = 6080.9131 EPtot = -44111.6288 BOND = 129.8309 ANGLE = 268.0375 DIHED = 455.0242 1-4 NB = 121.5114 1-4 EEL = -1351.5973 VDWAALS = 5418.3868 EELEC = -49152.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2818.4585 VIRIAL = 2749.4122 VOLUME = 100360.2915 Density = 1.0458 ------------------------------------------------------------------------------ NSTEP = 3260000 TIME(PS) = 6670.000 TEMP(K) = 299.73 PRESS = -354.2 Etot = -37970.4647 EKtot = 6166.7588 EPtot = -44137.2235 BOND = 122.5378 ANGLE = 266.2951 DIHED = 443.2602 1-4 NB = 120.0363 1-4 EEL = -1346.0445 VDWAALS = 5345.0148 EELEC = -49088.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.9230 VIRIAL = 3697.2253 VOLUME = 101122.5073 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 3270000 TIME(PS) = 6690.000 TEMP(K) = 299.52 PRESS = -143.4 Etot = -37662.5130 EKtot = 6162.3750 EPtot = -43824.8880 BOND = 132.6051 ANGLE = 242.8822 DIHED = 456.7519 1-4 NB = 130.7304 1-4 EEL = -1350.6272 VDWAALS = 5289.0679 EELEC = -48726.2982 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.5220 VIRIAL = 3237.1679 VOLUME = 100963.6189 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 3280000 TIME(PS) = 6710.000 TEMP(K) = 302.75 PRESS = -251.4 Etot = -37836.0456 EKtot = 6228.9238 EPtot = -44064.9694 BOND = 144.8981 ANGLE = 250.3135 DIHED = 460.3105 1-4 NB = 121.4958 1-4 EEL = -1359.3299 VDWAALS = 5372.2628 EELEC = -49054.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.2389 VIRIAL = 3486.0214 VOLUME = 101088.8937 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 3290000 TIME(PS) = 6730.000 TEMP(K) = 299.50 PRESS = -127.6 Etot = -37821.3838 EKtot = 6162.0811 EPtot = -43983.4648 BOND = 128.5418 ANGLE = 256.2167 DIHED = 454.9794 1-4 NB = 118.8054 1-4 EEL = -1342.0231 VDWAALS = 5414.0291 EELEC = -49014.0142 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.2689 VIRIAL = 3224.0641 VOLUME = 101173.4712 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 3300000 TIME(PS) = 6750.000 TEMP(K) = 302.69 PRESS = -4.5 Etot = -37755.3291 EKtot = 6227.6152 EPtot = -43982.9443 BOND = 126.8056 ANGLE = 280.2769 DIHED = 455.1058 1-4 NB = 114.0918 1-4 EEL = -1326.4631 VDWAALS = 5382.4722 EELEC = -49015.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2955.9845 VIRIAL = 2965.8346 VOLUME = 100744.0654 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 3310000 TIME(PS) = 6770.000 TEMP(K) = 289.30 PRESS = -65.0 Etot = -38125.5631 EKtot = 5952.1699 EPtot = -44077.7330 BOND = 115.2227 ANGLE = 247.9500 DIHED = 442.4303 1-4 NB = 126.5702 1-4 EEL = -1336.8165 VDWAALS = 5443.4364 EELEC = -49116.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2753.6681 VIRIAL = 2895.5963 VOLUME = 101175.8237 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 3320000 TIME(PS) = 6790.000 TEMP(K) = 299.69 PRESS = -63.4 Etot = -37816.4824 EKtot = 6166.0298 EPtot = -43982.5122 BOND = 121.7420 ANGLE = 263.9064 DIHED = 456.2402 1-4 NB = 119.1286 1-4 EEL = -1338.2669 VDWAALS = 5327.5226 EELEC = -48932.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.3350 VIRIAL = 3023.4337 VOLUME = 100949.4907 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 3330000 TIME(PS) = 6810.000 TEMP(K) = 296.46 PRESS = -14.6 Etot = -37781.1507 EKtot = 6099.4312 EPtot = -43880.5818 BOND = 155.3262 ANGLE = 283.0394 DIHED = 453.4816 1-4 NB = 113.8026 1-4 EEL = -1358.0233 VDWAALS = 5395.0788 EELEC = -48923.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.5880 VIRIAL = 2917.4429 VOLUME = 101119.4711 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 3340000 TIME(PS) = 6830.000 TEMP(K) = 296.93 PRESS = -68.9 Etot = -37923.8793 EKtot = 6109.0640 EPtot = -44032.9433 BOND = 129.2510 ANGLE = 242.2786 DIHED = 458.4641 1-4 NB = 117.2294 1-4 EEL = -1326.3836 VDWAALS = 5432.9679 EELEC = -49086.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.9660 VIRIAL = 3059.7605 VOLUME = 101393.6129 Density = 1.0352 ------------------------------------------------------------------------------ NSTEP = 3350000 TIME(PS) = 6850.000 TEMP(K) = 298.97 PRESS = 151.2 Etot = -38050.5944 EKtot = 6151.1406 EPtot = -44201.7351 BOND = 118.3184 ANGLE = 275.9765 DIHED = 443.6376 1-4 NB = 110.6168 1-4 EEL = -1329.1658 VDWAALS = 5588.9869 EELEC = -49410.1056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2880.2102 VIRIAL = 2549.9232 VOLUME = 101162.7007 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 3360000 TIME(PS) = 6870.000 TEMP(K) = 306.11 PRESS = -249.8 Etot = -37956.1282 EKtot = 6297.9956 EPtot = -44254.1238 BOND = 131.5177 ANGLE = 251.1829 DIHED = 457.2068 1-4 NB = 117.9841 1-4 EEL = -1332.5462 VDWAALS = 5363.5844 EELEC = -49243.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2980.7896 VIRIAL = 3523.8555 VOLUME = 100695.1839 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 3370000 TIME(PS) = 6890.000 TEMP(K) = 299.37 PRESS = -635.2 Etot = -37808.1807 EKtot = 6159.3975 EPtot = -43967.5782 BOND = 135.9167 ANGLE = 238.4219 DIHED = 442.7569 1-4 NB = 118.5344 1-4 EEL = -1338.3458 VDWAALS = 5175.8259 EELEC = -48740.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.8572 VIRIAL = 4265.6490 VOLUME = 101038.2258 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 3380000 TIME(PS) = 6910.000 TEMP(K) = 299.16 PRESS = -502.3 Etot = -37837.3586 EKtot = 6155.0488 EPtot = -43992.4074 BOND = 127.4490 ANGLE = 225.0886 DIHED = 443.1353 1-4 NB = 119.0216 1-4 EEL = -1337.7966 VDWAALS = 5185.2993 EELEC = -48754.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.8226 VIRIAL = 4035.0058 VOLUME = 100711.2369 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 3390000 TIME(PS) = 6930.000 TEMP(K) = 296.91 PRESS = 410.1 Etot = -37747.6821 EKtot = 6108.7319 EPtot = -43856.4140 BOND = 115.9253 ANGLE = 278.3708 DIHED = 445.5418 1-4 NB = 120.9820 1-4 EEL = -1333.9492 VDWAALS = 5503.0415 EELEC = -48986.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2882.5828 VIRIAL = 1989.2827 VOLUME = 100889.8938 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 3400000 TIME(PS) = 6950.000 TEMP(K) = 301.34 PRESS = -387.8 Etot = -37895.8637 EKtot = 6199.9824 EPtot = -44095.8461 BOND = 121.3124 ANGLE = 255.7497 DIHED = 456.9297 1-4 NB = 115.3019 1-4 EEL = -1330.5661 VDWAALS = 5231.3726 EELEC = -48945.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.2680 VIRIAL = 3765.9256 VOLUME = 100411.6575 Density = 1.0453 ------------------------------------------------------------------------------ NSTEP = 3410000 TIME(PS) = 6970.000 TEMP(K) = 300.82 PRESS = 243.8 Etot = -37868.8809 EKtot = 6189.0947 EPtot = -44057.9756 BOND = 130.0030 ANGLE = 258.1788 DIHED = 458.0799 1-4 NB = 116.0071 1-4 EEL = -1335.7017 VDWAALS = 5474.0908 EELEC = -49158.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.2278 VIRIAL = 2379.3895 VOLUME = 100641.3834 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 3420000 TIME(PS) = 6990.000 TEMP(K) = 302.68 PRESS = -51.8 Etot = -37815.5725 EKtot = 6227.5269 EPtot = -44043.0994 BOND = 134.6814 ANGLE = 248.9202 DIHED = 451.9205 1-4 NB = 112.2244 1-4 EEL = -1325.3102 VDWAALS = 5418.0816 EELEC = -49083.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.1608 VIRIAL = 3047.1197 VOLUME = 101008.0652 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 3430000 TIME(PS) = 7010.000 TEMP(K) = 297.02 PRESS = 45.1 Etot = -38083.1733 EKtot = 6111.0869 EPtot = -44194.2602 BOND = 124.6918 ANGLE = 273.8387 DIHED = 455.9592 1-4 NB = 119.5644 1-4 EEL = -1324.7949 VDWAALS = 5498.3880 EELEC = -49341.9074 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.2289 VIRIAL = 2763.0077 VOLUME = 100778.4234 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 3440000 TIME(PS) = 7030.000 TEMP(K) = 296.81 PRESS = 8.0 Etot = -37962.5337 EKtot = 6106.6279 EPtot = -44069.1617 BOND = 135.8267 ANGLE = 270.2424 DIHED = 466.2544 1-4 NB = 121.9878 1-4 EEL = -1341.2351 VDWAALS = 5424.5798 EELEC = -49146.8176 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.5872 VIRIAL = 2862.2155 VOLUME = 101115.3739 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 3450000 TIME(PS) = 7050.000 TEMP(K) = 298.32 PRESS = -179.6 Etot = -37849.4724 EKtot = 6137.7173 EPtot = -43987.1897 BOND = 121.3996 ANGLE = 264.8041 DIHED = 458.9165 1-4 NB = 114.7647 1-4 EEL = -1307.5937 VDWAALS = 5351.6366 EELEC = -48991.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.7592 VIRIAL = 3322.5366 VOLUME = 101052.5951 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 3460000 TIME(PS) = 7070.000 TEMP(K) = 301.66 PRESS = -164.8 Etot = -37707.8065 EKtot = 6206.4517 EPtot = -43914.2582 BOND = 147.2062 ANGLE = 246.7865 DIHED = 469.5249 1-4 NB = 113.6558 1-4 EEL = -1337.6818 VDWAALS = 5289.6616 EELEC = -48843.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.4804 VIRIAL = 3287.1475 VOLUME = 100238.5116 Density = 1.0471 ------------------------------------------------------------------------------ NSTEP = 3470000 TIME(PS) = 7090.000 TEMP(K) = 299.85 PRESS = -172.6 Etot = -37751.0859 EKtot = 6169.3140 EPtot = -43920.3999 BOND = 135.6807 ANGLE = 240.1610 DIHED = 459.0834 1-4 NB = 119.3324 1-4 EEL = -1340.3113 VDWAALS = 5319.9725 EELEC = -48854.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.8927 VIRIAL = 3265.4656 VOLUME = 101046.0735 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 3480000 TIME(PS) = 7110.000 TEMP(K) = 297.35 PRESS = -558.2 Etot = -38061.2333 EKtot = 6117.7930 EPtot = -44179.0263 BOND = 124.0538 ANGLE = 254.9411 DIHED = 450.9825 1-4 NB = 114.1423 1-4 EEL = -1335.3452 VDWAALS = 5318.1461 EELEC = -49105.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2838.8949 VIRIAL = 4049.9485 VOLUME = 100483.7017 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 3490000 TIME(PS) = 7130.000 TEMP(K) = 299.48 PRESS = -230.7 Etot = -37963.1744 EKtot = 6161.6904 EPtot = -44124.8648 BOND = 122.5246 ANGLE = 233.0201 DIHED = 450.2346 1-4 NB = 114.5657 1-4 EEL = -1324.9345 VDWAALS = 5404.4124 EELEC = -49124.6877 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.9393 VIRIAL = 3404.9068 VOLUME = 100584.3560 Density = 1.0435 ------------------------------------------------------------------------------ NSTEP = 3500000 TIME(PS) = 7150.000 TEMP(K) = 305.28 PRESS = -112.1 Etot = -37908.0567 EKtot = 6281.0210 EPtot = -44189.0777 BOND = 141.7021 ANGLE = 248.2889 DIHED = 457.8898 1-4 NB = 116.4212 1-4 EEL = -1331.1708 VDWAALS = 5422.6466 EELEC = -49244.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2974.2163 VIRIAL = 3217.9629 VOLUME = 100675.4471 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 3510000 TIME(PS) = 7170.000 TEMP(K) = 300.06 PRESS = -134.2 Etot = -37789.5483 EKtot = 6173.4727 EPtot = -43963.0209 BOND = 141.2697 ANGLE = 259.3574 DIHED = 458.4047 1-4 NB = 118.1892 1-4 EEL = -1323.5942 VDWAALS = 5336.5226 EELEC = -48953.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.8116 VIRIAL = 3228.6521 VOLUME = 100703.6325 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 3520000 TIME(PS) = 7190.000 TEMP(K) = 301.44 PRESS = -282.3 Etot = -37935.1710 EKtot = 6202.0396 EPtot = -44137.2105 BOND = 127.1367 ANGLE = 265.7609 DIHED = 465.6803 1-4 NB = 114.0261 1-4 EEL = -1354.2660 VDWAALS = 5345.3869 EELEC = -49100.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2998.1743 VIRIAL = 3612.4814 VOLUME = 100797.3382 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 3530000 TIME(PS) = 7210.000 TEMP(K) = 298.04 PRESS = -7.6 Etot = -37975.2582 EKtot = 6132.0186 EPtot = -44107.2768 BOND = 137.9995 ANGLE = 256.9995 DIHED = 458.4166 1-4 NB = 132.2852 1-4 EEL = -1351.9438 VDWAALS = 5515.7661 EELEC = -49256.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.1088 VIRIAL = 2871.6576 VOLUME = 101030.5090 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 3540000 TIME(PS) = 7230.000 TEMP(K) = 300.89 PRESS = -1.8 Etot = -37920.5966 EKtot = 6190.7256 EPtot = -44111.3222 BOND = 105.9231 ANGLE = 252.6816 DIHED = 465.6685 1-4 NB = 122.3144 1-4 EEL = -1319.3099 VDWAALS = 5388.5285 EELEC = -49127.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.4168 VIRIAL = 2925.3160 VOLUME = 100173.7240 Density = 1.0478 ------------------------------------------------------------------------------ NSTEP = 3550000 TIME(PS) = 7250.000 TEMP(K) = 299.01 PRESS = -236.7 Etot = -37853.9727 EKtot = 6151.8618 EPtot = -44005.8345 BOND = 139.8931 ANGLE = 270.1842 DIHED = 470.0530 1-4 NB = 124.0919 1-4 EEL = -1340.2350 VDWAALS = 5393.2423 EELEC = -49063.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2871.9850 VIRIAL = 3387.7005 VOLUME = 100923.3139 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 3560000 TIME(PS) = 7270.000 TEMP(K) = 301.55 PRESS = 162.5 Etot = -37823.1933 EKtot = 6204.1255 EPtot = -44027.3187 BOND = 131.1522 ANGLE = 263.8163 DIHED = 447.3142 1-4 NB = 115.8092 1-4 EEL = -1334.4741 VDWAALS = 5483.2866 EELEC = -49134.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2966.4930 VIRIAL = 2612.1422 VOLUME = 101018.7538 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 3570000 TIME(PS) = 7290.000 TEMP(K) = 301.71 PRESS = 165.7 Etot = -37786.5788 EKtot = 6207.4668 EPtot = -43994.0456 BOND = 127.7836 ANGLE = 245.4377 DIHED = 462.6317 1-4 NB = 117.1435 1-4 EEL = -1319.9382 VDWAALS = 5414.2775 EELEC = -49041.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2972.2997 VIRIAL = 2611.9853 VOLUME = 100741.3149 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 3580000 TIME(PS) = 7310.000 TEMP(K) = 298.31 PRESS = 23.2 Etot = -38013.6125 EKtot = 6137.4463 EPtot = -44151.0588 BOND = 120.0200 ANGLE = 253.7208 DIHED = 472.2163 1-4 NB = 118.8941 1-4 EEL = -1336.3149 VDWAALS = 5408.9884 EELEC = -49188.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.8263 VIRIAL = 2866.5837 VOLUME = 100221.3027 Density = 1.0473 ------------------------------------------------------------------------------ NSTEP = 3590000 TIME(PS) = 7330.000 TEMP(K) = 299.10 PRESS = 208.5 Etot = -37899.0419 EKtot = 6153.8599 EPtot = -44052.9018 BOND = 133.2314 ANGLE = 277.5253 DIHED = 461.5525 1-4 NB = 118.5605 1-4 EEL = -1323.5228 VDWAALS = 5513.9233 EELEC = -49234.1720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.3433 VIRIAL = 2449.5228 VOLUME = 100810.8712 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 3600000 TIME(PS) = 7350.000 TEMP(K) = 297.34 PRESS = -128.0 Etot = -38060.9437 EKtot = 6117.5552 EPtot = -44178.4988 BOND = 104.3520 ANGLE = 264.5904 DIHED = 462.4743 1-4 NB = 123.1550 1-4 EEL = -1323.2821 VDWAALS = 5453.9139 EELEC = -49263.7023 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.6419 VIRIAL = 3209.3113 VOLUME = 100839.3370 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 3610000 TIME(PS) = 7370.000 TEMP(K) = 303.58 PRESS = -118.6 Etot = -37895.6482 EKtot = 6245.9282 EPtot = -44141.5764 BOND = 144.1254 ANGLE = 250.6840 DIHED = 447.8239 1-4 NB = 116.8555 1-4 EEL = -1327.5205 VDWAALS = 5344.1749 EELEC = -49117.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3013.5510 VIRIAL = 3271.7280 VOLUME = 100786.8556 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 3620000 TIME(PS) = 7390.000 TEMP(K) = 300.17 PRESS = 133.0 Etot = -37874.7299 EKtot = 6175.7295 EPtot = -44050.4594 BOND = 131.4945 ANGLE = 271.9238 DIHED = 445.9772 1-4 NB = 118.5009 1-4 EEL = -1358.8422 VDWAALS = 5566.5011 EELEC = -49226.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2863.9375 VIRIAL = 2573.9673 VOLUME = 100965.6133 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 3630000 TIME(PS) = 7410.000 TEMP(K) = 297.74 PRESS = -98.9 Etot = -37704.9709 EKtot = 6125.9043 EPtot = -43830.8752 BOND = 148.1588 ANGLE = 264.5075 DIHED = 450.2130 1-4 NB = 122.3722 1-4 EEL = -1337.1304 VDWAALS = 5358.4168 EELEC = -48837.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2870.1142 VIRIAL = 3086.2296 VOLUME = 101207.2279 Density = 1.0371 ------------------------------------------------------------------------------ NSTEP = 3640000 TIME(PS) = 7430.000 TEMP(K) = 297.29 PRESS = 66.5 Etot = -37904.2189 EKtot = 6116.5239 EPtot = -44020.7428 BOND = 151.4421 ANGLE = 256.4495 DIHED = 473.4182 1-4 NB = 121.4407 1-4 EEL = -1353.4727 VDWAALS = 5414.9819 EELEC = -49085.0026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.7491 VIRIAL = 2760.7199 VOLUME = 101055.8104 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 3650000 TIME(PS) = 7450.000 TEMP(K) = 299.52 PRESS = -44.0 Etot = -37861.2253 EKtot = 6162.5215 EPtot = -44023.7468 BOND = 125.6694 ANGLE = 260.8283 DIHED = 462.0418 1-4 NB = 120.0498 1-4 EEL = -1348.9519 VDWAALS = 5439.3671 EELEC = -49082.7513 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.1740 VIRIAL = 3017.8667 VOLUME = 100652.4452 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 3660000 TIME(PS) = 7470.000 TEMP(K) = 303.44 PRESS = 92.8 Etot = -38040.4486 EKtot = 6243.1553 EPtot = -44283.6039 BOND = 132.6594 ANGLE = 259.4409 DIHED = 455.3781 1-4 NB = 119.8465 1-4 EEL = -1354.7636 VDWAALS = 5560.5139 EELEC = -49456.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3005.2827 VIRIAL = 2802.9084 VOLUME = 100966.2636 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 3670000 TIME(PS) = 7490.000 TEMP(K) = 299.66 PRESS = -51.1 Etot = -37854.9628 EKtot = 6165.3799 EPtot = -44020.3427 BOND = 116.5023 ANGLE = 253.1613 DIHED = 454.4937 1-4 NB = 116.1506 1-4 EEL = -1346.4164 VDWAALS = 5422.1866 EELEC = -49036.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.5348 VIRIAL = 3036.9962 VOLUME = 101007.7609 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 3680000 TIME(PS) = 7510.000 TEMP(K) = 298.25 PRESS = -66.6 Etot = -37785.7634 EKtot = 6136.2363 EPtot = -43921.9998 BOND = 156.2573 ANGLE = 280.4963 DIHED = 469.9996 1-4 NB = 111.3501 1-4 EEL = -1365.7676 VDWAALS = 5378.8518 EELEC = -48953.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.5924 VIRIAL = 3064.5328 VOLUME = 100732.2115 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 3690000 TIME(PS) = 7530.000 TEMP(K) = 300.43 PRESS = -238.1 Etot = -37961.3062 EKtot = 6181.0659 EPtot = -44142.3722 BOND = 135.5038 ANGLE = 269.6757 DIHED = 450.9721 1-4 NB = 120.1405 1-4 EEL = -1340.1946 VDWAALS = 5418.3647 EELEC = -49196.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.0988 VIRIAL = 3470.1003 VOLUME = 100936.5161 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 3700000 TIME(PS) = 7550.000 TEMP(K) = 302.23 PRESS = -591.0 Etot = -37821.0523 EKtot = 6218.1626 EPtot = -44039.2149 BOND = 128.8957 ANGLE = 265.3977 DIHED = 447.2418 1-4 NB = 122.3105 1-4 EEL = -1349.9768 VDWAALS = 5190.5942 EELEC = -48843.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.2552 VIRIAL = 4203.3879 VOLUME = 100791.8226 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 3710000 TIME(PS) = 7570.000 TEMP(K) = 297.55 PRESS = 328.7 Etot = -37869.9576 EKtot = 6121.8442 EPtot = -43991.8018 BOND = 118.3067 ANGLE = 240.7972 DIHED = 464.8447 1-4 NB = 119.1526 1-4 EEL = -1333.7300 VDWAALS = 5498.2076 EELEC = -49099.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.4149 VIRIAL = 2150.7003 VOLUME = 100715.9611 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 3720000 TIME(PS) = 7590.000 TEMP(K) = 297.63 PRESS = 299.5 Etot = -37852.4436 EKtot = 6123.6055 EPtot = -43976.0490 BOND = 127.6881 ANGLE = 257.9168 DIHED = 453.9569 1-4 NB = 117.6691 1-4 EEL = -1336.6929 VDWAALS = 5512.3524 EELEC = -49108.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.1425 VIRIAL = 2251.0490 VOLUME = 100846.1567 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 3730000 TIME(PS) = 7610.000 TEMP(K) = 299.50 PRESS = 553.5 Etot = -38036.1366 EKtot = 6162.0146 EPtot = -44198.1513 BOND = 124.1991 ANGLE = 269.1772 DIHED = 459.2143 1-4 NB = 121.5928 1-4 EEL = -1342.9668 VDWAALS = 5663.8596 EELEC = -49493.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.8448 VIRIAL = 1708.9260 VOLUME = 100656.8489 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 3740000 TIME(PS) = 7630.000 TEMP(K) = 298.67 PRESS = 51.9 Etot = -37928.8166 EKtot = 6145.0098 EPtot = -44073.8264 BOND = 141.4109 ANGLE = 251.0747 DIHED = 451.5804 1-4 NB = 118.0992 1-4 EEL = -1339.0747 VDWAALS = 5512.3122 EELEC = -49209.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2851.2231 VIRIAL = 2737.9633 VOLUME = 101074.5454 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 3750000 TIME(PS) = 7650.000 TEMP(K) = 300.70 PRESS = -132.2 Etot = -37842.0229 EKtot = 6186.6670 EPtot = -44028.6899 BOND = 156.7841 ANGLE = 254.1617 DIHED = 451.4718 1-4 NB = 104.8253 1-4 EEL = -1351.4899 VDWAALS = 5316.7627 EELEC = -48961.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.1858 VIRIAL = 3215.6963 VOLUME = 100392.7305 Density = 1.0455 ------------------------------------------------------------------------------ NSTEP = 3760000 TIME(PS) = 7670.000 TEMP(K) = 301.87 PRESS = 37.1 Etot = -37757.5732 EKtot = 6210.8384 EPtot = -43968.4116 BOND = 134.7380 ANGLE = 254.5794 DIHED = 459.4209 1-4 NB = 123.0945 1-4 EEL = -1336.5912 VDWAALS = 5443.1978 EELEC = -49046.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.7080 VIRIAL = 2847.9413 VOLUME = 100934.8123 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 3770000 TIME(PS) = 7690.000 TEMP(K) = 303.56 PRESS = -223.8 Etot = -37811.9195 EKtot = 6245.5469 EPtot = -44057.4664 BOND = 109.5277 ANGLE = 256.0158 DIHED = 456.5148 1-4 NB = 115.7540 1-4 EEL = -1334.0839 VDWAALS = 5361.3672 EELEC = -49022.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.8555 VIRIAL = 3380.5702 VOLUME = 100946.0640 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 3780000 TIME(PS) = 7710.000 TEMP(K) = 300.89 PRESS = -4.9 Etot = -38000.8685 EKtot = 6190.7148 EPtot = -44191.5833 BOND = 143.0514 ANGLE = 264.0182 DIHED = 464.7544 1-4 NB = 120.7000 1-4 EEL = -1354.7501 VDWAALS = 5487.4350 EELEC = -49316.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.1979 VIRIAL = 2949.7261 VOLUME = 100518.1391 Density = 1.0442 ------------------------------------------------------------------------------ NSTEP = 3790000 TIME(PS) = 7730.000 TEMP(K) = 293.64 PRESS = 220.1 Etot = -38067.8086 EKtot = 6041.5239 EPtot = -44109.3325 BOND = 120.8141 ANGLE = 247.9362 DIHED = 450.8592 1-4 NB = 120.4265 1-4 EEL = -1331.8085 VDWAALS = 5453.6105 EELEC = -49171.1706 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2843.3457 VIRIAL = 2363.5024 VOLUME = 100976.8030 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 3800000 TIME(PS) = 7750.000 TEMP(K) = 298.35 PRESS = 75.0 Etot = -37840.9084 EKtot = 6138.4263 EPtot = -43979.3347 BOND = 137.0941 ANGLE = 243.8958 DIHED = 462.0548 1-4 NB = 117.9795 1-4 EEL = -1339.9258 VDWAALS = 5468.5156 EELEC = -49068.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.4768 VIRIAL = 2739.5711 VOLUME = 101277.4843 Density = 1.0364 ------------------------------------------------------------------------------ NSTEP = 3810000 TIME(PS) = 7770.000 TEMP(K) = 299.91 PRESS = 363.4 Etot = -37920.0450 EKtot = 6170.4751 EPtot = -44090.5201 BOND = 125.8366 ANGLE = 246.4930 DIHED = 458.0806 1-4 NB = 117.8998 1-4 EEL = -1329.8437 VDWAALS = 5633.5703 EELEC = -49342.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.7212 VIRIAL = 2092.3549 VOLUME = 100847.8592 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 3820000 TIME(PS) = 7790.000 TEMP(K) = 296.04 PRESS = -266.3 Etot = -37988.6337 EKtot = 6090.9058 EPtot = -44079.5395 BOND = 134.4971 ANGLE = 263.6615 DIHED = 447.6543 1-4 NB = 115.9284 1-4 EEL = -1323.4250 VDWAALS = 5327.9103 EELEC = -49045.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.4417 VIRIAL = 3464.3581 VOLUME = 100869.9613 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 3830000 TIME(PS) = 7810.000 TEMP(K) = 301.27 PRESS = -271.4 Etot = -37989.0355 EKtot = 6198.4473 EPtot = -44187.4828 BOND = 132.8332 ANGLE = 256.3566 DIHED = 454.6278 1-4 NB = 114.0671 1-4 EEL = -1338.7931 VDWAALS = 5403.9424 EELEC = -49210.5168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.9796 VIRIAL = 3510.9108 VOLUME = 100831.4596 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 3840000 TIME(PS) = 7830.000 TEMP(K) = 300.13 PRESS = -285.4 Etot = -37784.7499 EKtot = 6174.9697 EPtot = -43959.7196 BOND = 152.3841 ANGLE = 269.9811 DIHED = 452.5977 1-4 NB = 116.1461 1-4 EEL = -1336.7841 VDWAALS = 5299.5534 EELEC = -48913.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.0587 VIRIAL = 3506.8668 VOLUME = 100899.9181 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 3850000 TIME(PS) = 7850.000 TEMP(K) = 299.51 PRESS = -387.7 Etot = -37927.5504 EKtot = 6162.2939 EPtot = -44089.8443 BOND = 133.3553 ANGLE = 257.9905 DIHED = 454.1404 1-4 NB = 116.8018 1-4 EEL = -1336.6897 VDWAALS = 5328.7102 EELEC = -49044.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2876.7980 VIRIAL = 3720.6382 VOLUME = 100811.3241 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 3860000 TIME(PS) = 7870.000 TEMP(K) = 297.25 PRESS = 122.1 Etot = -37916.8284 EKtot = 6115.7251 EPtot = -44032.5535 BOND = 122.6500 ANGLE = 252.4929 DIHED = 453.1165 1-4 NB = 118.9115 1-4 EEL = -1342.7431 VDWAALS = 5432.3030 EELEC = -49069.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.4295 VIRIAL = 2659.1477 VOLUME = 100994.6746 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 3870000 TIME(PS) = 7890.000 TEMP(K) = 298.87 PRESS = -293.7 Etot = -37892.7259 EKtot = 6149.1216 EPtot = -44041.8475 BOND = 111.1484 ANGLE = 258.5579 DIHED = 445.3186 1-4 NB = 122.1075 1-4 EEL = -1327.2430 VDWAALS = 5279.2503 EELEC = -48930.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.0859 VIRIAL = 3504.3220 VOLUME = 100798.6160 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 3880000 TIME(PS) = 7910.000 TEMP(K) = 299.19 PRESS = 186.4 Etot = -38163.6145 EKtot = 6155.5796 EPtot = -44319.1941 BOND = 123.8057 ANGLE = 248.9988 DIHED = 451.8343 1-4 NB = 120.7733 1-4 EEL = -1329.8076 VDWAALS = 5666.7749 EELEC = -49601.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2842.2509 VIRIAL = 2434.9691 VOLUME = 101191.0800 Density = 1.0372 ------------------------------------------------------------------------------ NSTEP = 3890000 TIME(PS) = 7930.000 TEMP(K) = 300.53 PRESS = -180.7 Etot = -37650.2731 EKtot = 6183.1812 EPtot = -43833.4543 BOND = 134.6076 ANGLE = 255.9635 DIHED = 454.8782 1-4 NB = 115.4958 1-4 EEL = -1327.8566 VDWAALS = 5294.4281 EELEC = -48760.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2940.1283 VIRIAL = 3333.8663 VOLUME = 100945.6732 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 3900000 TIME(PS) = 7950.000 TEMP(K) = 300.36 PRESS = -321.9 Etot = -38007.2121 EKtot = 6179.7734 EPtot = -44186.9855 BOND = 126.6463 ANGLE = 258.3351 DIHED = 437.9036 1-4 NB = 121.7591 1-4 EEL = -1347.8087 VDWAALS = 5380.0563 EELEC = -49163.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2972.4536 VIRIAL = 3672.2527 VOLUME = 100699.1780 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 3910000 TIME(PS) = 7970.000 TEMP(K) = 295.96 PRESS = -47.9 Etot = -37928.0021 EKtot = 6089.2339 EPtot = -44017.2360 BOND = 133.6274 ANGLE = 266.1024 DIHED = 460.7475 1-4 NB = 115.9012 1-4 EEL = -1332.6579 VDWAALS = 5429.1090 EELEC = -49090.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2845.0205 VIRIAL = 2949.7176 VOLUME = 101234.9856 Density = 1.0368 ------------------------------------------------------------------------------ NSTEP = 3920000 TIME(PS) = 7990.000 TEMP(K) = 303.55 PRESS = 396.2 Etot = -37887.6133 EKtot = 6245.2837 EPtot = -44132.8970 BOND = 116.7564 ANGLE = 256.8006 DIHED = 457.7608 1-4 NB = 122.0484 1-4 EEL = -1334.1164 VDWAALS = 5566.4909 EELEC = -49318.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2974.3119 VIRIAL = 2113.5012 VOLUME = 100630.9685 Density = 1.0430 ------------------------------------------------------------------------------ NSTEP = 3930000 TIME(PS) = 8010.000 TEMP(K) = 298.85 PRESS = 41.7 Etot = -37866.9862 EKtot = 6148.7129 EPtot = -44015.6991 BOND = 126.6137 ANGLE = 251.9818 DIHED = 465.0091 1-4 NB = 119.4049 1-4 EEL = -1350.0512 VDWAALS = 5533.2458 EELEC = -49161.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2868.0260 VIRIAL = 2776.7395 VOLUME = 101439.0166 Density = 1.0347 ------------------------------------------------------------------------------ NSTEP = 3940000 TIME(PS) = 8030.000 TEMP(K) = 294.46 PRESS = -128.7 Etot = -38109.3707 EKtot = 6058.3311 EPtot = -44167.7018 BOND = 119.4130 ANGLE = 256.2431 DIHED = 460.4986 1-4 NB = 121.5987 1-4 EEL = -1341.5303 VDWAALS = 5430.3437 EELEC = -49214.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.5558 VIRIAL = 3159.5063 VOLUME = 101129.2437 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 3950000 TIME(PS) = 8050.000 TEMP(K) = 299.31 PRESS = -342.6 Etot = -37963.1903 EKtot = 6158.0894 EPtot = -44121.2797 BOND = 129.7187 ANGLE = 276.0015 DIHED = 462.4448 1-4 NB = 120.4107 1-4 EEL = -1351.0937 VDWAALS = 5352.0608 EELEC = -49110.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.0293 VIRIAL = 3651.0276 VOLUME = 100835.7103 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 3960000 TIME(PS) = 8070.000 TEMP(K) = 301.47 PRESS = 265.9 Etot = -37928.2336 EKtot = 6202.5386 EPtot = -44130.7722 BOND = 125.1375 ANGLE = 262.8297 DIHED = 452.6903 1-4 NB = 115.5850 1-4 EEL = -1328.7214 VDWAALS = 5590.9139 EELEC = -49349.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.9651 VIRIAL = 2343.9456 VOLUME = 101041.9458 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 3970000 TIME(PS) = 8090.000 TEMP(K) = 302.45 PRESS = -289.0 Etot = -37930.7722 EKtot = 6222.6880 EPtot = -44153.4602 BOND = 127.4651 ANGLE = 275.8215 DIHED = 466.2352 1-4 NB = 114.3312 1-4 EEL = -1342.5361 VDWAALS = 5390.9599 EELEC = -49185.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.0889 VIRIAL = 3556.0583 VOLUME = 100627.8829 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 3980000 TIME(PS) = 8110.000 TEMP(K) = 304.51 PRESS = 321.5 Etot = -37661.4566 EKtot = 6265.1426 EPtot = -43926.5992 BOND = 138.0420 ANGLE = 262.5500 DIHED = 447.3289 1-4 NB = 111.5131 1-4 EEL = -1340.5262 VDWAALS = 5392.6065 EELEC = -48938.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.9489 VIRIAL = 2245.1195 VOLUME = 100684.5061 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 3990000 TIME(PS) = 8130.000 TEMP(K) = 305.49 PRESS = 443.8 Etot = -37822.7260 EKtot = 6285.1885 EPtot = -44107.9144 BOND = 141.6241 ANGLE = 228.5536 DIHED = 465.3571 1-4 NB = 115.9395 1-4 EEL = -1322.0269 VDWAALS = 5576.1276 EELEC = -49313.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2964.1527 VIRIAL = 1996.7268 VOLUME = 100968.6316 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 4000000 TIME(PS) = 8150.000 TEMP(K) = 299.45 PRESS = -371.5 Etot = -38098.2388 EKtot = 6160.9922 EPtot = -44259.2310 BOND = 144.4961 ANGLE = 248.2359 DIHED = 457.8461 1-4 NB = 117.3040 1-4 EEL = -1333.0495 VDWAALS = 5358.4069 EELEC = -49252.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.4129 VIRIAL = 3727.1284 VOLUME = 100703.9431 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 4010000 TIME(PS) = 8170.000 TEMP(K) = 296.98 PRESS = -160.7 Etot = -38086.7645 EKtot = 6110.1558 EPtot = -44196.9202 BOND = 116.6590 ANGLE = 245.5109 DIHED = 473.4461 1-4 NB = 115.5402 1-4 EEL = -1319.5594 VDWAALS = 5507.8894 EELEC = -49336.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.4508 VIRIAL = 3253.4408 VOLUME = 101167.6413 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 4020000 TIME(PS) = 8190.000 TEMP(K) = 295.85 PRESS = 35.2 Etot = -37979.8091 EKtot = 6086.9712 EPtot = -44066.7803 BOND = 145.1472 ANGLE = 248.0840 DIHED = 452.2986 1-4 NB = 117.6519 1-4 EEL = -1341.2855 VDWAALS = 5506.9252 EELEC = -49195.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2814.7153 VIRIAL = 2737.6294 VOLUME = 101312.5533 Density = 1.0360 ------------------------------------------------------------------------------ NSTEP = 4030000 TIME(PS) = 8210.000 TEMP(K) = 298.24 PRESS = 57.7 Etot = -37971.8481 EKtot = 6136.1997 EPtot = -44108.0478 BOND = 123.8446 ANGLE = 242.8703 DIHED = 452.3438 1-4 NB = 123.1447 1-4 EEL = -1344.3974 VDWAALS = 5445.3174 EELEC = -49151.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.6304 VIRIAL = 2818.6497 VOLUME = 100324.8931 Density = 1.0462 ------------------------------------------------------------------------------ NSTEP = 4040000 TIME(PS) = 8230.000 TEMP(K) = 302.57 PRESS = -68.2 Etot = -37855.2843 EKtot = 6225.2393 EPtot = -44080.5235 BOND = 136.8505 ANGLE = 268.5172 DIHED = 459.6161 1-4 NB = 116.2236 1-4 EEL = -1356.8521 VDWAALS = 5395.2321 EELEC = -49100.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.8479 VIRIAL = 3107.9964 VOLUME = 100587.9166 Density = 1.0435 ------------------------------------------------------------------------------ NSTEP = 4050000 TIME(PS) = 8250.000 TEMP(K) = 298.10 PRESS = -194.0 Etot = -37762.2810 EKtot = 6133.2119 EPtot = -43895.4929 BOND = 127.1812 ANGLE = 244.8375 DIHED = 457.8403 1-4 NB = 119.0025 1-4 EEL = -1350.6328 VDWAALS = 5288.7974 EELEC = -48782.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2869.6203 VIRIAL = 3291.7031 VOLUME = 100774.1570 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 4060000 TIME(PS) = 8270.000 TEMP(K) = 297.10 PRESS = 508.3 Etot = -38045.8952 EKtot = 6112.7515 EPtot = -44158.6467 BOND = 115.2165 ANGLE = 248.2837 DIHED = 455.4861 1-4 NB = 123.9797 1-4 EEL = -1347.9950 VDWAALS = 5598.8700 EELEC = -49352.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.4092 VIRIAL = 1823.4348 VOLUME = 100687.7455 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 4070000 TIME(PS) = 8290.000 TEMP(K) = 297.28 PRESS = 252.9 Etot = -37917.9700 EKtot = 6116.2622 EPtot = -44034.2322 BOND = 140.1220 ANGLE = 273.6781 DIHED = 445.5568 1-4 NB = 119.0010 1-4 EEL = -1332.9544 VDWAALS = 5500.9952 EELEC = -49180.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.4567 VIRIAL = 2357.6666 VOLUME = 100869.8749 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 4080000 TIME(PS) = 8310.000 TEMP(K) = 300.91 PRESS = -128.1 Etot = -37639.4786 EKtot = 6191.0068 EPtot = -43830.4854 BOND = 124.2600 ANGLE = 257.8293 DIHED = 454.3064 1-4 NB = 118.4324 1-4 EEL = -1331.9262 VDWAALS = 5168.7807 EELEC = -48622.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.6240 VIRIAL = 3227.2493 VOLUME = 101073.8964 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 4090000 TIME(PS) = 8330.000 TEMP(K) = 293.64 PRESS = 309.1 Etot = -38044.7201 EKtot = 6041.4873 EPtot = -44086.2074 BOND = 133.3937 ANGLE = 278.4153 DIHED = 442.6285 1-4 NB = 123.1810 1-4 EEL = -1336.4901 VDWAALS = 5531.3083 EELEC = -49258.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2850.2051 VIRIAL = 2180.5566 VOLUME = 100325.2804 Density = 1.0462 ------------------------------------------------------------------------------ NSTEP = 4100000 TIME(PS) = 8350.000 TEMP(K) = 301.46 PRESS = -35.8 Etot = -37801.6296 EKtot = 6202.4336 EPtot = -44004.0631 BOND = 133.0172 ANGLE = 247.3282 DIHED = 459.7584 1-4 NB = 112.3434 1-4 EEL = -1335.4337 VDWAALS = 5448.6055 EELEC = -49069.6822 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.1684 VIRIAL = 3019.2611 VOLUME = 101081.3853 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 4110000 TIME(PS) = 8370.000 TEMP(K) = 300.68 PRESS = -223.2 Etot = -37999.0298 EKtot = 6186.2671 EPtot = -44185.2969 BOND = 126.4096 ANGLE = 252.5102 DIHED = 458.3195 1-4 NB = 118.1243 1-4 EEL = -1360.3472 VDWAALS = 5333.3725 EELEC = -49113.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.4969 VIRIAL = 3375.6144 VOLUME = 100469.2125 Density = 1.0447 ------------------------------------------------------------------------------ NSTEP = 4120000 TIME(PS) = 8390.000 TEMP(K) = 302.49 PRESS = 90.5 Etot = -37930.8573 EKtot = 6223.6235 EPtot = -44154.4809 BOND = 115.8885 ANGLE = 265.3874 DIHED = 452.9553 1-4 NB = 123.2263 1-4 EEL = -1347.8917 VDWAALS = 5472.8253 EELEC = -49236.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.7911 VIRIAL = 2727.8749 VOLUME = 100719.9218 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 4130000 TIME(PS) = 8410.000 TEMP(K) = 302.85 PRESS = 96.2 Etot = -37694.3746 EKtot = 6231.0542 EPtot = -43925.4288 BOND = 139.4078 ANGLE = 256.5812 DIHED = 457.2211 1-4 NB = 115.6488 1-4 EEL = -1341.6376 VDWAALS = 5443.3140 EELEC = -48995.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2992.0084 VIRIAL = 2782.4128 VOLUME = 100952.9838 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 4140000 TIME(PS) = 8430.000 TEMP(K) = 297.47 PRESS = 11.2 Etot = -37943.1761 EKtot = 6120.2515 EPtot = -44063.4276 BOND = 125.8318 ANGLE = 274.6538 DIHED = 450.9636 1-4 NB = 122.0256 1-4 EEL = -1349.7341 VDWAALS = 5434.7149 EELEC = -49121.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.6947 VIRIAL = 2836.2722 VOLUME = 100573.5461 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 4150000 TIME(PS) = 8450.000 TEMP(K) = 298.40 PRESS = -60.0 Etot = -37822.9588 EKtot = 6139.4502 EPtot = -43962.4090 BOND = 126.5541 ANGLE = 242.0204 DIHED = 457.4034 1-4 NB = 117.0586 1-4 EEL = -1336.7243 VDWAALS = 5438.2939 EELEC = -49007.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.0911 VIRIAL = 3017.7828 VOLUME = 100817.4518 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 4160000 TIME(PS) = 8470.000 TEMP(K) = 299.41 PRESS = -209.3 Etot = -37959.5105 EKtot = 6160.2676 EPtot = -44119.7781 BOND = 109.9412 ANGLE = 259.8748 DIHED = 462.1753 1-4 NB = 116.4960 1-4 EEL = -1339.1551 VDWAALS = 5385.0649 EELEC = -49114.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.2414 VIRIAL = 3344.9402 VOLUME = 100602.3237 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 4170000 TIME(PS) = 8490.000 TEMP(K) = 298.61 PRESS = -70.3 Etot = -37831.0396 EKtot = 6143.7930 EPtot = -43974.8325 BOND = 133.9372 ANGLE = 241.2167 DIHED = 456.2660 1-4 NB = 119.4181 1-4 EEL = -1352.2358 VDWAALS = 5445.1963 EELEC = -49018.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.7113 VIRIAL = 3066.5760 VOLUME = 101334.3211 Density = 1.0358 ------------------------------------------------------------------------------ NSTEP = 4180000 TIME(PS) = 8510.000 TEMP(K) = 301.56 PRESS = 167.6 Etot = -37733.6398 EKtot = 6204.4697 EPtot = -43938.1095 BOND = 117.6297 ANGLE = 272.7194 DIHED = 461.4156 1-4 NB = 122.3961 1-4 EEL = -1342.3923 VDWAALS = 5474.9462 EELEC = -49044.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.4988 VIRIAL = 2571.8261 VOLUME = 101067.9275 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 4190000 TIME(PS) = 8530.000 TEMP(K) = 297.88 PRESS = -303.8 Etot = -37861.8599 EKtot = 6128.6367 EPtot = -43990.4967 BOND = 127.4760 ANGLE = 245.5178 DIHED = 461.6783 1-4 NB = 113.7553 1-4 EEL = -1346.6117 VDWAALS = 5323.4990 EELEC = -48915.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.0339 VIRIAL = 3542.9930 VOLUME = 100913.5324 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 4200000 TIME(PS) = 8550.000 TEMP(K) = 304.75 PRESS = 7.3 Etot = -37719.5560 EKtot = 6269.9922 EPtot = -43989.5482 BOND = 135.0386 ANGLE = 251.3670 DIHED = 468.6524 1-4 NB = 120.3345 1-4 EEL = -1330.0027 VDWAALS = 5427.2804 EELEC = -49062.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.8841 VIRIAL = 2940.9663 VOLUME = 101003.5363 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 4210000 TIME(PS) = 8570.000 TEMP(K) = 303.66 PRESS = -216.0 Etot = -37600.1751 EKtot = 6247.5391 EPtot = -43847.7142 BOND = 113.8694 ANGLE = 256.4061 DIHED = 468.9894 1-4 NB = 112.3585 1-4 EEL = -1336.5246 VDWAALS = 5262.5926 EELEC = -48725.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2968.4673 VIRIAL = 3439.6253 VOLUME = 101014.3939 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 4220000 TIME(PS) = 8590.000 TEMP(K) = 296.92 PRESS = 94.1 Etot = -37906.4610 EKtot = 6108.8877 EPtot = -44015.3487 BOND = 156.5625 ANGLE = 250.6815 DIHED = 463.3800 1-4 NB = 116.3510 1-4 EEL = -1330.2193 VDWAALS = 5415.3241 EELEC = -49087.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.4460 VIRIAL = 2692.9103 VOLUME = 100672.8863 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 4230000 TIME(PS) = 8610.000 TEMP(K) = 300.19 PRESS = -196.1 Etot = -37941.1414 EKtot = 6176.1719 EPtot = -44117.3132 BOND = 145.8264 ANGLE = 254.8834 DIHED = 476.5152 1-4 NB = 118.5777 1-4 EEL = -1360.6289 VDWAALS = 5313.2515 EELEC = -49065.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.5791 VIRIAL = 3363.4763 VOLUME = 100577.6240 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 4240000 TIME(PS) = 8630.000 TEMP(K) = 299.96 PRESS = -305.3 Etot = -37869.0390 EKtot = 6171.5889 EPtot = -44040.6279 BOND = 135.1276 ANGLE = 242.6315 DIHED = 450.4738 1-4 NB = 118.7506 1-4 EEL = -1341.3898 VDWAALS = 5256.8907 EELEC = -48903.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.6964 VIRIAL = 3579.6071 VOLUME = 100867.7382 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 4250000 TIME(PS) = 8650.000 TEMP(K) = 293.63 PRESS = 506.0 Etot = -37940.5436 EKtot = 6041.3320 EPtot = -43981.8756 BOND = 131.1730 ANGLE = 260.5792 DIHED = 455.4985 1-4 NB = 109.3122 1-4 EEL = -1349.9214 VDWAALS = 5502.3648 EELEC = -49090.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2849.6706 VIRIAL = 1749.9277 VOLUME = 100654.8685 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 4260000 TIME(PS) = 8670.000 TEMP(K) = 301.84 PRESS = 175.9 Etot = -37743.4713 EKtot = 6210.2085 EPtot = -43953.6798 BOND = 113.2019 ANGLE = 264.5408 DIHED = 449.7293 1-4 NB = 121.2506 1-4 EEL = -1333.5674 VDWAALS = 5450.2530 EELEC = -49019.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.9844 VIRIAL = 2550.9890 VOLUME = 100827.5878 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 4270000 TIME(PS) = 8690.000 TEMP(K) = 290.53 PRESS = -96.0 Etot = -38167.3082 EKtot = 5977.5586 EPtot = -44144.8668 BOND = 146.3555 ANGLE = 270.5462 DIHED = 443.1703 1-4 NB = 117.9592 1-4 EEL = -1338.6803 VDWAALS = 5381.2547 EELEC = -49165.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.8508 VIRIAL = 3093.2271 VOLUME = 100568.9848 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 4280000 TIME(PS) = 8710.000 TEMP(K) = 300.94 PRESS = -111.7 Etot = -37695.1719 EKtot = 6191.6460 EPtot = -43886.8179 BOND = 140.6967 ANGLE = 245.2306 DIHED = 442.0939 1-4 NB = 113.1990 1-4 EEL = -1335.4786 VDWAALS = 5361.2639 EELEC = -48853.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.8950 VIRIAL = 3154.5852 VOLUME = 101034.8206 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 4290000 TIME(PS) = 8730.000 TEMP(K) = 299.58 PRESS = -312.0 Etot = -37685.9405 EKtot = 6163.7559 EPtot = -43849.6963 BOND = 136.4737 ANGLE = 281.4789 DIHED = 448.1484 1-4 NB = 114.4107 1-4 EEL = -1345.5010 VDWAALS = 5320.0988 EELEC = -48804.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.4150 VIRIAL = 3589.5196 VOLUME = 100665.5336 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 4300000 TIME(PS) = 8750.000 TEMP(K) = 299.75 PRESS = 136.2 Etot = -37798.2641 EKtot = 6167.0972 EPtot = -43965.3613 BOND = 130.5720 ANGLE = 255.0680 DIHED = 450.4365 1-4 NB = 119.7575 1-4 EEL = -1352.0311 VDWAALS = 5358.7842 EELEC = -48927.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.4703 VIRIAL = 2592.4293 VOLUME = 101025.8870 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 4310000 TIME(PS) = 8770.000 TEMP(K) = 301.77 PRESS = 74.2 Etot = -37745.0381 EKtot = 6208.8301 EPtot = -43953.8681 BOND = 128.1930 ANGLE = 284.5533 DIHED = 450.6461 1-4 NB = 117.0452 1-4 EEL = -1332.1918 VDWAALS = 5421.0311 EELEC = -49023.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.7780 VIRIAL = 2740.8328 VOLUME = 101123.2922 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 4320000 TIME(PS) = 8790.000 TEMP(K) = 296.16 PRESS = 285.9 Etot = -37853.4771 EKtot = 6093.3086 EPtot = -43946.7857 BOND = 131.5866 ANGLE = 252.0022 DIHED = 446.8658 1-4 NB = 111.0776 1-4 EEL = -1352.2581 VDWAALS = 5387.3878 EELEC = -48923.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2829.2918 VIRIAL = 2207.5916 VOLUME = 100707.7249 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 4330000 TIME(PS) = 8810.000 TEMP(K) = 301.38 PRESS = -387.9 Etot = -37762.1645 EKtot = 6200.6504 EPtot = -43962.8149 BOND = 136.9693 ANGLE = 277.9252 DIHED = 430.6345 1-4 NB = 109.7812 1-4 EEL = -1344.2134 VDWAALS = 5250.2120 EELEC = -48824.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.4458 VIRIAL = 3741.2010 VOLUME = 100980.0644 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 4340000 TIME(PS) = 8830.000 TEMP(K) = 297.45 PRESS = 244.8 Etot = -38051.0962 EKtot = 6119.9136 EPtot = -44171.0098 BOND = 118.3585 ANGLE = 262.5091 DIHED = 455.0296 1-4 NB = 114.4227 1-4 EEL = -1356.9924 VDWAALS = 5614.7792 EELEC = -49379.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.4517 VIRIAL = 2416.0624 VOLUME = 101108.6545 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 4350000 TIME(PS) = 8850.000 TEMP(K) = 300.73 PRESS = -109.2 Etot = -38009.8674 EKtot = 6187.3779 EPtot = -44197.2453 BOND = 122.0816 ANGLE = 260.9541 DIHED = 451.7989 1-4 NB = 120.6124 1-4 EEL = -1340.5131 VDWAALS = 5458.2570 EELEC = -49270.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.0781 VIRIAL = 3174.5986 VOLUME = 100737.1398 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 4360000 TIME(PS) = 8870.000 TEMP(K) = 299.47 PRESS = -213.9 Etot = -37797.3166 EKtot = 6161.3369 EPtot = -43958.6535 BOND = 133.4264 ANGLE = 268.3240 DIHED = 457.0704 1-4 NB = 111.4518 1-4 EEL = -1344.9091 VDWAALS = 5354.7547 EELEC = -48938.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.7675 VIRIAL = 3370.0445 VOLUME = 101191.2457 Density = 1.0372 ------------------------------------------------------------------------------ NSTEP = 4370000 TIME(PS) = 8890.000 TEMP(K) = 303.11 PRESS = 490.7 Etot = -37927.1031 EKtot = 6236.3521 EPtot = -44163.4551 BOND = 129.8758 ANGLE = 271.1436 DIHED = 464.6935 1-4 NB = 115.5551 1-4 EEL = -1344.7770 VDWAALS = 5679.8737 EELEC = -49479.8198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.5013 VIRIAL = 1839.9104 VOLUME = 100948.0944 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 4380000 TIME(PS) = 8910.000 TEMP(K) = 298.91 PRESS = 141.0 Etot = -37792.6288 EKtot = 6149.8721 EPtot = -43942.5009 BOND = 134.9873 ANGLE = 260.7295 DIHED = 452.7574 1-4 NB = 116.8617 1-4 EEL = -1351.5460 VDWAALS = 5394.1409 EELEC = -48950.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2896.8428 VIRIAL = 2591.4249 VOLUME = 100356.1112 Density = 1.0459 ------------------------------------------------------------------------------ NSTEP = 4390000 TIME(PS) = 8930.000 TEMP(K) = 294.62 PRESS = 379.8 Etot = -37995.9926 EKtot = 6061.6045 EPtot = -44057.5971 BOND = 132.6222 ANGLE = 270.6756 DIHED = 453.4924 1-4 NB = 115.1559 1-4 EEL = -1338.2732 VDWAALS = 5673.0806 EELEC = -49364.3507 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2866.9974 VIRIAL = 2037.7042 VOLUME = 101119.5865 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 4400000 TIME(PS) = 8950.000 TEMP(K) = 303.71 PRESS = -58.1 Etot = -37681.9132 EKtot = 6248.6040 EPtot = -43930.5172 BOND = 128.4520 ANGLE = 271.3768 DIHED = 454.6411 1-4 NB = 119.1513 1-4 EEL = -1352.5439 VDWAALS = 5379.8560 EELEC = -48931.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.5854 VIRIAL = 3059.3001 VOLUME = 100987.7979 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 4410000 TIME(PS) = 8970.000 TEMP(K) = 294.70 PRESS = -357.0 Etot = -38184.8670 EKtot = 6063.3042 EPtot = -44248.1712 BOND = 113.2557 ANGLE = 252.2616 DIHED = 442.3292 1-4 NB = 114.8029 1-4 EEL = -1338.8013 VDWAALS = 5419.2872 EELEC = -49251.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.5784 VIRIAL = 3639.2845 VOLUME = 101015.2978 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 4420000 TIME(PS) = 8990.000 TEMP(K) = 301.16 PRESS = -452.8 Etot = -37842.2548 EKtot = 6196.2437 EPtot = -44038.4985 BOND = 131.0606 ANGLE = 258.4458 DIHED = 469.7131 1-4 NB = 119.2339 1-4 EEL = -1349.6990 VDWAALS = 5293.0667 EELEC = -48960.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.4744 VIRIAL = 3907.9634 VOLUME = 100808.6086 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 4430000 TIME(PS) = 9010.000 TEMP(K) = 305.88 PRESS = -272.7 Etot = -37773.7731 EKtot = 6293.2920 EPtot = -44067.0651 BOND = 129.2330 ANGLE = 256.2682 DIHED = 456.4399 1-4 NB = 115.6642 1-4 EEL = -1352.2646 VDWAALS = 5294.5209 EELEC = -48966.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.1743 VIRIAL = 3482.0943 VOLUME = 100516.1220 Density = 1.0442 ------------------------------------------------------------------------------ NSTEP = 4440000 TIME(PS) = 9030.000 TEMP(K) = 300.35 PRESS = 108.4 Etot = -37900.3813 EKtot = 6179.5298 EPtot = -44079.9111 BOND = 114.2005 ANGLE = 263.0373 DIHED = 451.2689 1-4 NB = 117.8485 1-4 EEL = -1337.6696 VDWAALS = 5546.3829 EELEC = -49234.9795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.1749 VIRIAL = 2678.5864 VOLUME = 101105.0678 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 4450000 TIME(PS) = 9050.000 TEMP(K) = 297.66 PRESS = 48.6 Etot = -37832.6420 EKtot = 6124.1914 EPtot = -43956.8334 BOND = 123.5728 ANGLE = 230.9857 DIHED = 472.2839 1-4 NB = 118.0352 1-4 EEL = -1352.2234 VDWAALS = 5322.1906 EELEC = -48871.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.3669 VIRIAL = 2805.8527 VOLUME = 100606.6335 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 4460000 TIME(PS) = 9070.000 TEMP(K) = 299.06 PRESS = -291.2 Etot = -37840.9616 EKtot = 6152.9399 EPtot = -43993.9016 BOND = 133.5610 ANGLE = 251.4720 DIHED = 456.7900 1-4 NB = 118.4688 1-4 EEL = -1343.4905 VDWAALS = 5269.9650 EELEC = -48880.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.6340 VIRIAL = 3525.6403 VOLUME = 100822.0803 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 4470000 TIME(PS) = 9090.000 TEMP(K) = 301.84 PRESS = -80.9 Etot = -38016.1781 EKtot = 6210.1714 EPtot = -44226.3495 BOND = 142.0635 ANGLE = 232.2177 DIHED = 462.6436 1-4 NB = 112.5673 1-4 EEL = -1353.3411 VDWAALS = 5547.5884 EELEC = -49370.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.8987 VIRIAL = 3079.3672 VOLUME = 101048.6916 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 4480000 TIME(PS) = 9110.000 TEMP(K) = 302.78 PRESS = -648.1 Etot = -37810.1656 EKtot = 6229.5503 EPtot = -44039.7159 BOND = 140.7162 ANGLE = 271.8041 DIHED = 457.8073 1-4 NB = 114.7899 1-4 EEL = -1361.7617 VDWAALS = 5135.1188 EELEC = -48798.1905 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2960.8515 VIRIAL = 4368.0001 VOLUME = 100551.5163 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 4490000 TIME(PS) = 9130.000 TEMP(K) = 301.82 PRESS = 371.8 Etot = -37883.9113 EKtot = 6209.8477 EPtot = -44093.7589 BOND = 120.0382 ANGLE = 276.5798 DIHED = 453.5034 1-4 NB = 122.8378 1-4 EEL = -1352.1543 VDWAALS = 5720.1105 EELEC = -49434.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.1701 VIRIAL = 2112.2867 VOLUME = 100649.9430 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 4500000 TIME(PS) = 9150.000 TEMP(K) = 297.58 PRESS = 90.9 Etot = -37998.2930 EKtot = 6122.5366 EPtot = -44120.8296 BOND = 122.4577 ANGLE = 250.3613 DIHED = 450.6051 1-4 NB = 120.6319 1-4 EEL = -1371.0394 VDWAALS = 5661.0424 EELEC = -49354.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.0191 VIRIAL = 2724.2920 VOLUME = 100735.9930 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 4510000 TIME(PS) = 9170.000 TEMP(K) = 301.45 PRESS = -234.5 Etot = -37718.2714 EKtot = 6202.2456 EPtot = -43920.5170 BOND = 127.0598 ANGLE = 255.6111 DIHED = 455.1804 1-4 NB = 112.7313 1-4 EEL = -1340.9175 VDWAALS = 5301.4379 EELEC = -48831.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.1900 VIRIAL = 3424.7319 VOLUME = 101028.6437 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 4520000 TIME(PS) = 9190.000 TEMP(K) = 297.67 PRESS = -158.8 Etot = -37823.6639 EKtot = 6124.4199 EPtot = -43948.0838 BOND = 118.4730 ANGLE = 257.2330 DIHED = 460.0645 1-4 NB = 120.4215 1-4 EEL = -1348.3138 VDWAALS = 5306.5624 EELEC = -48862.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.0236 VIRIAL = 3233.4350 VOLUME = 100770.3346 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 4530000 TIME(PS) = 9210.000 TEMP(K) = 305.41 PRESS = -268.7 Etot = -37776.9242 EKtot = 6283.5986 EPtot = -44060.5228 BOND = 129.0576 ANGLE = 277.0203 DIHED = 453.1083 1-4 NB = 116.8181 1-4 EEL = -1351.6573 VDWAALS = 5483.1447 EELEC = -49168.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.3126 VIRIAL = 3510.4804 VOLUME = 101213.8220 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 4540000 TIME(PS) = 9230.000 TEMP(K) = 298.39 PRESS = 180.1 Etot = -37894.5707 EKtot = 6139.2773 EPtot = -44033.8480 BOND = 141.5154 ANGLE = 271.8155 DIHED = 453.9095 1-4 NB = 114.1106 1-4 EEL = -1341.0569 VDWAALS = 5585.6432 EELEC = -49259.7853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.6858 VIRIAL = 2531.4944 VOLUME = 100844.2486 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 4550000 TIME(PS) = 9250.000 TEMP(K) = 298.76 PRESS = -9.4 Etot = -37833.1493 EKtot = 6146.9014 EPtot = -43980.0506 BOND = 145.6737 ANGLE = 248.5936 DIHED = 462.0684 1-4 NB = 116.5069 1-4 EEL = -1325.1609 VDWAALS = 5394.5322 EELEC = -49022.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.3212 VIRIAL = 2932.9133 VOLUME = 100950.7251 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 4560000 TIME(PS) = 9270.000 TEMP(K) = 301.34 PRESS = -536.8 Etot = -37776.2581 EKtot = 6199.8208 EPtot = -43976.0789 BOND = 135.2791 ANGLE = 261.0532 DIHED = 454.6972 1-4 NB = 115.7747 1-4 EEL = -1356.8947 VDWAALS = 5245.4768 EELEC = -48831.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.2360 VIRIAL = 4110.1923 VOLUME = 101297.0013 Density = 1.0362 ------------------------------------------------------------------------------ NSTEP = 4570000 TIME(PS) = 9290.000 TEMP(K) = 294.69 PRESS = -146.0 Etot = -38005.4471 EKtot = 6062.9854 EPtot = -44068.4325 BOND = 111.4272 ANGLE = 298.0241 DIHED = 465.1559 1-4 NB = 126.6016 1-4 EEL = -1343.7952 VDWAALS = 5449.0723 EELEC = -49174.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2875.9490 VIRIAL = 3193.6102 VOLUME = 100775.8480 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 4580000 TIME(PS) = 9310.000 TEMP(K) = 301.61 PRESS = 30.1 Etot = -37750.3166 EKtot = 6205.3789 EPtot = -43955.6955 BOND = 118.6800 ANGLE = 262.2996 DIHED = 458.7016 1-4 NB = 116.9715 1-4 EEL = -1348.1660 VDWAALS = 5378.4443 EELEC = -48942.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.6481 VIRIAL = 2863.0215 VOLUME = 100836.4700 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 4590000 TIME(PS) = 9330.000 TEMP(K) = 298.13 PRESS = 107.5 Etot = -37951.1384 EKtot = 6133.7808 EPtot = -44084.9191 BOND = 140.4282 ANGLE = 258.8841 DIHED = 445.4339 1-4 NB = 114.2549 1-4 EEL = -1359.2769 VDWAALS = 5471.0922 EELEC = -49155.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.1656 VIRIAL = 2663.3935 VOLUME = 100679.6369 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 4600000 TIME(PS) = 9350.000 TEMP(K) = 300.18 PRESS = -127.4 Etot = -37904.7127 EKtot = 6176.1133 EPtot = -44080.8260 BOND = 131.7602 ANGLE = 252.4053 DIHED = 445.7637 1-4 NB = 117.7368 1-4 EEL = -1363.1416 VDWAALS = 5421.9021 EELEC = -49087.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.7923 VIRIAL = 3201.8311 VOLUME = 101079.0896 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 4610000 TIME(PS) = 9370.000 TEMP(K) = 303.29 PRESS = 38.9 Etot = -37792.6755 EKtot = 6239.9297 EPtot = -44032.6052 BOND = 132.6226 ANGLE = 231.9492 DIHED = 462.4696 1-4 NB = 114.8427 1-4 EEL = -1348.0196 VDWAALS = 5442.8717 EELEC = -49069.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.8795 VIRIAL = 2859.0756 VOLUME = 101078.2688 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 4620000 TIME(PS) = 9390.000 TEMP(K) = 298.32 PRESS = -672.4 Etot = -38068.5120 EKtot = 6137.7295 EPtot = -44206.2415 BOND = 135.2199 ANGLE = 247.0162 DIHED = 453.0815 1-4 NB = 122.7107 1-4 EEL = -1347.7802 VDWAALS = 5367.4690 EELEC = -49183.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.6302 VIRIAL = 4402.8850 VOLUME = 101270.3384 Density = 1.0364 ------------------------------------------------------------------------------ NSTEP = 4630000 TIME(PS) = 9410.000 TEMP(K) = 296.92 PRESS = 200.1 Etot = -37802.0710 EKtot = 6108.9595 EPtot = -43911.0305 BOND = 134.5512 ANGLE = 244.1332 DIHED = 449.2554 1-4 NB = 118.1111 1-4 EEL = -1345.5232 VDWAALS = 5393.7571 EELEC = -48905.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.8977 VIRIAL = 2429.4869 VOLUME = 100993.6764 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 4640000 TIME(PS) = 9430.000 TEMP(K) = 298.97 PRESS = -146.2 Etot = -37961.3165 EKtot = 6151.0430 EPtot = -44112.3595 BOND = 118.0456 ANGLE = 271.2247 DIHED = 468.8823 1-4 NB = 116.7631 1-4 EEL = -1338.2971 VDWAALS = 5381.1442 EELEC = -49130.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.2971 VIRIAL = 3215.3875 VOLUME = 100431.2561 Density = 1.0451 ------------------------------------------------------------------------------ NSTEP = 4650000 TIME(PS) = 9450.000 TEMP(K) = 299.71 PRESS = 77.9 Etot = -37884.9328 EKtot = 6166.3579 EPtot = -44051.2907 BOND = 130.3734 ANGLE = 271.8490 DIHED = 447.6991 1-4 NB = 115.4564 1-4 EEL = -1336.8231 VDWAALS = 5426.6027 EELEC = -49106.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.5882 VIRIAL = 2708.9326 VOLUME = 100923.6310 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 4660000 TIME(PS) = 9470.000 TEMP(K) = 299.04 PRESS = -347.7 Etot = -37923.0197 EKtot = 6152.4961 EPtot = -44075.5158 BOND = 132.3415 ANGLE = 255.6447 DIHED = 446.8625 1-4 NB = 119.1415 1-4 EEL = -1347.6439 VDWAALS = 5357.2843 EELEC = -49039.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.0832 VIRIAL = 3694.3585 VOLUME = 100867.6690 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 4670000 TIME(PS) = 9490.000 TEMP(K) = 303.75 PRESS = 186.3 Etot = -37648.9233 EKtot = 6249.4053 EPtot = -43898.3286 BOND = 135.9920 ANGLE = 255.2570 DIHED = 451.0882 1-4 NB = 120.0437 1-4 EEL = -1347.6642 VDWAALS = 5367.9152 EELEC = -48880.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2968.6820 VIRIAL = 2564.1294 VOLUME = 100584.8808 Density = 1.0435 ------------------------------------------------------------------------------ NSTEP = 4680000 TIME(PS) = 9510.000 TEMP(K) = 296.78 PRESS = 8.8 Etot = -37807.1469 EKtot = 6106.0947 EPtot = -43913.2416 BOND = 130.1725 ANGLE = 258.6556 DIHED = 460.2988 1-4 NB = 128.1080 1-4 EEL = -1353.3371 VDWAALS = 5394.1195 EELEC = -48931.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.7010 VIRIAL = 2880.5924 VOLUME = 101015.7353 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 4690000 TIME(PS) = 9530.000 TEMP(K) = 301.72 PRESS = -62.0 Etot = -37575.0409 EKtot = 6207.6821 EPtot = -43782.7230 BOND = 122.9767 ANGLE = 243.4598 DIHED = 460.7578 1-4 NB = 119.5790 1-4 EEL = -1347.7537 VDWAALS = 5240.7859 EELEC = -48622.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.3298 VIRIAL = 3091.1519 VOLUME = 100649.4294 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 4700000 TIME(PS) = 9550.000 TEMP(K) = 295.91 PRESS = 183.0 Etot = -37916.1178 EKtot = 6088.1230 EPtot = -44004.2409 BOND = 131.0500 ANGLE = 269.4259 DIHED = 458.6612 1-4 NB = 119.7346 1-4 EEL = -1364.5228 VDWAALS = 5448.0308 EELEC = -49066.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2841.7007 VIRIAL = 2444.0468 VOLUME = 100657.3141 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 4710000 TIME(PS) = 9570.000 TEMP(K) = 299.77 PRESS = -188.6 Etot = -37749.8420 EKtot = 6167.5562 EPtot = -43917.3981 BOND = 129.7143 ANGLE = 256.6356 DIHED = 460.7704 1-4 NB = 117.4701 1-4 EEL = -1338.6467 VDWAALS = 5419.0783 EELEC = -48962.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.3878 VIRIAL = 3309.6492 VOLUME = 100968.6694 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 4720000 TIME(PS) = 9590.000 TEMP(K) = 299.18 PRESS = -132.6 Etot = -37876.3563 EKtot = 6155.3657 EPtot = -44031.7220 BOND = 135.2277 ANGLE = 256.8038 DIHED = 457.3004 1-4 NB = 117.4359 1-4 EEL = -1358.5117 VDWAALS = 5332.9309 EELEC = -48972.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.5438 VIRIAL = 3220.0295 VOLUME = 100761.9741 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 4730000 TIME(PS) = 9610.000 TEMP(K) = 296.25 PRESS = -120.8 Etot = -37958.6898 EKtot = 6095.2129 EPtot = -44053.9026 BOND = 127.5621 ANGLE = 257.7885 DIHED = 451.6862 1-4 NB = 117.6451 1-4 EEL = -1332.7360 VDWAALS = 5372.2075 EELEC = -49048.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.0476 VIRIAL = 3142.1439 VOLUME = 100870.4556 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 4740000 TIME(PS) = 9630.000 TEMP(K) = 298.73 PRESS = -181.5 Etot = -38054.6311 EKtot = 6146.1396 EPtot = -44200.7707 BOND = 132.8692 ANGLE = 270.0711 DIHED = 459.6623 1-4 NB = 120.2328 1-4 EEL = -1341.5683 VDWAALS = 5462.6787 EELEC = -49304.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.4450 VIRIAL = 3308.7353 VOLUME = 100346.1249 Density = 1.0460 ------------------------------------------------------------------------------ NSTEP = 4750000 TIME(PS) = 9650.000 TEMP(K) = 298.03 PRESS = -121.8 Etot = -37881.1307 EKtot = 6131.7344 EPtot = -44012.8650 BOND = 135.9518 ANGLE = 236.4409 DIHED = 451.3614 1-4 NB = 125.1154 1-4 EEL = -1350.0048 VDWAALS = 5371.1556 EELEC = -48982.8853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.6468 VIRIAL = 3212.6288 VOLUME = 100767.5567 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 4760000 TIME(PS) = 9670.000 TEMP(K) = 295.41 PRESS = 247.0 Etot = -37918.3639 EKtot = 6077.8081 EPtot = -43996.1720 BOND = 138.9821 ANGLE = 237.0750 DIHED = 460.2265 1-4 NB = 121.0906 1-4 EEL = -1343.7980 VDWAALS = 5475.2288 EELEC = -49084.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.5733 VIRIAL = 2356.4013 VOLUME = 101093.9113 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 4770000 TIME(PS) = 9690.000 TEMP(K) = 302.71 PRESS = 41.3 Etot = -37968.1465 EKtot = 6228.0059 EPtot = -44196.1524 BOND = 139.7065 ANGLE = 260.9189 DIHED = 457.3211 1-4 NB = 125.1932 1-4 EEL = -1336.4678 VDWAALS = 5523.8175 EELEC = -49366.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.9783 VIRIAL = 2875.7526 VOLUME = 101151.5577 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 4780000 TIME(PS) = 9710.000 TEMP(K) = 303.52 PRESS = 378.8 Etot = -37791.8699 EKtot = 6244.7480 EPtot = -44036.6179 BOND = 124.4400 ANGLE = 250.1227 DIHED = 459.2029 1-4 NB = 117.5848 1-4 EEL = -1332.6084 VDWAALS = 5562.4033 EELEC = -49217.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2938.5927 VIRIAL = 2113.5472 VOLUME = 100884.1239 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 4790000 TIME(PS) = 9730.000 TEMP(K) = 291.99 PRESS = 459.9 Etot = -38132.5391 EKtot = 6007.4272 EPtot = -44139.9664 BOND = 128.7911 ANGLE = 256.4754 DIHED = 457.4603 1-4 NB = 121.7409 1-4 EEL = -1344.9826 VDWAALS = 5546.1520 EELEC = -49305.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.0375 VIRIAL = 1858.2000 VOLUME = 100699.3930 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 4800000 TIME(PS) = 9750.000 TEMP(K) = 301.11 PRESS = -5.5 Etot = -37698.2056 EKtot = 6195.1528 EPtot = -43893.3584 BOND = 129.3070 ANGLE = 244.9183 DIHED = 462.5803 1-4 NB = 119.4026 1-4 EEL = -1342.1551 VDWAALS = 5301.0753 EELEC = -48808.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2970.7379 VIRIAL = 2982.7115 VOLUME = 100302.2176 Density = 1.0464 ------------------------------------------------------------------------------ NSTEP = 4810000 TIME(PS) = 9770.000 TEMP(K) = 301.05 PRESS = -195.5 Etot = -38012.8134 EKtot = 6194.0195 EPtot = -44206.8330 BOND = 127.1381 ANGLE = 274.2090 DIHED = 463.7219 1-4 NB = 115.1137 1-4 EEL = -1351.1559 VDWAALS = 5402.4522 EELEC = -49238.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.9279 VIRIAL = 3322.8977 VOLUME = 100696.6053 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 4820000 TIME(PS) = 9790.000 TEMP(K) = 301.86 PRESS = 163.2 Etot = -37748.1791 EKtot = 6210.6621 EPtot = -43958.8412 BOND = 121.0377 ANGLE = 273.7873 DIHED = 440.6945 1-4 NB = 116.4591 1-4 EEL = -1335.2095 VDWAALS = 5402.5649 EELEC = -48978.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.4564 VIRIAL = 2609.2353 VOLUME = 101095.5029 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 4830000 TIME(PS) = 9810.000 TEMP(K) = 298.70 PRESS = 49.0 Etot = -37922.1059 EKtot = 6145.6675 EPtot = -44067.7734 BOND = 119.4067 ANGLE = 264.2906 DIHED = 452.4610 1-4 NB = 119.9997 1-4 EEL = -1359.0759 VDWAALS = 5441.8579 EELEC = -49106.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.7949 VIRIAL = 2796.0356 VOLUME = 100921.1083 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 4840000 TIME(PS) = 9830.000 TEMP(K) = 300.05 PRESS = -456.3 Etot = -37801.4273 EKtot = 6173.2891 EPtot = -43974.7164 BOND = 129.2273 ANGLE = 278.1520 DIHED = 462.6410 1-4 NB = 124.7745 1-4 EEL = -1367.3713 VDWAALS = 5158.1193 EELEC = -48760.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.1115 VIRIAL = 3942.9656 VOLUME = 100765.8515 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 4850000 TIME(PS) = 9850.000 TEMP(K) = 300.96 PRESS = -214.7 Etot = -37738.8096 EKtot = 6192.1279 EPtot = -43930.9375 BOND = 132.0502 ANGLE = 254.6896 DIHED = 456.4747 1-4 NB = 115.9632 1-4 EEL = -1331.8576 VDWAALS = 5282.8815 EELEC = -48841.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.2224 VIRIAL = 3403.3943 VOLUME = 100972.8693 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 4860000 TIME(PS) = 9870.000 TEMP(K) = 306.03 PRESS = -329.9 Etot = -37616.2134 EKtot = 6296.2896 EPtot = -43912.5029 BOND = 143.7408 ANGLE = 265.1777 DIHED = 458.2144 1-4 NB = 125.3807 1-4 EEL = -1346.3556 VDWAALS = 5217.5342 EELEC = -48776.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2996.6804 VIRIAL = 3715.6073 VOLUME = 100924.0929 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 4870000 TIME(PS) = 9890.000 TEMP(K) = 296.79 PRESS = 374.4 Etot = -37899.3497 EKtot = 6106.2261 EPtot = -44005.5758 BOND = 134.6957 ANGLE = 271.4017 DIHED = 459.7534 1-4 NB = 114.2132 1-4 EEL = -1351.8492 VDWAALS = 5572.7531 EELEC = -49206.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.9500 VIRIAL = 2075.9739 VOLUME = 100940.4588 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 4880000 TIME(PS) = 9910.000 TEMP(K) = 300.27 PRESS = -162.9 Etot = -37947.1279 EKtot = 6177.8174 EPtot = -44124.9452 BOND = 115.1228 ANGLE = 253.3149 DIHED = 460.1735 1-4 NB = 114.9728 1-4 EEL = -1341.5756 VDWAALS = 5396.1595 EELEC = -49123.1131 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.2703 VIRIAL = 3314.3400 VOLUME = 101217.8404 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 4890000 TIME(PS) = 9930.000 TEMP(K) = 304.35 PRESS = -305.1 Etot = -37707.7356 EKtot = 6261.8237 EPtot = -43969.5594 BOND = 137.6093 ANGLE = 254.8007 DIHED = 449.8529 1-4 NB = 118.8864 1-4 EEL = -1341.0329 VDWAALS = 5241.6147 EELEC = -48831.2903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.7290 VIRIAL = 3621.1546 VOLUME = 100875.2321 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 4900000 TIME(PS) = 9950.000 TEMP(K) = 298.08 PRESS = -333.4 Etot = -37895.1107 EKtot = 6132.8052 EPtot = -44027.9159 BOND = 137.9544 ANGLE = 247.3230 DIHED = 454.3785 1-4 NB = 107.8664 1-4 EEL = -1344.9470 VDWAALS = 5147.2522 EELEC = -48777.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.1259 VIRIAL = 3644.3521 VOLUME = 101037.8161 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 4910000 TIME(PS) = 9970.000 TEMP(K) = 297.58 PRESS = -154.5 Etot = -37846.8974 EKtot = 6122.5815 EPtot = -43969.4790 BOND = 125.6527 ANGLE = 275.4995 DIHED = 463.1155 1-4 NB = 121.6909 1-4 EEL = -1342.9529 VDWAALS = 5358.2942 EELEC = -48970.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2874.9766 VIRIAL = 3211.7361 VOLUME = 100950.4570 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 4920000 TIME(PS) = 9990.000 TEMP(K) = 301.39 PRESS = -623.1 Etot = -37696.9836 EKtot = 6200.9351 EPtot = -43897.9187 BOND = 125.0131 ANGLE = 241.6168 DIHED = 460.5080 1-4 NB = 117.0171 1-4 EEL = -1322.3028 VDWAALS = 5164.1647 EELEC = -48683.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.3608 VIRIAL = 4308.9008 VOLUME = 100986.0034 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 4930000 TIME(PS) = 10010.000 TEMP(K) = 303.86 PRESS = 6.5 Etot = -37841.6295 EKtot = 6251.8091 EPtot = -44093.4385 BOND = 128.3831 ANGLE = 260.4638 DIHED = 460.4827 1-4 NB = 116.0761 1-4 EEL = -1351.1564 VDWAALS = 5464.2585 EELEC = -49171.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.9051 VIRIAL = 2955.8253 VOLUME = 100782.1345 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 4940000 TIME(PS) = 10030.000 TEMP(K) = 298.07 PRESS = 269.1 Etot = -37937.8666 EKtot = 6132.5166 EPtot = -44070.3832 BOND = 140.4562 ANGLE = 235.0649 DIHED = 463.4332 1-4 NB = 116.3880 1-4 EEL = -1343.7318 VDWAALS = 5523.9761 EELEC = -49205.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.0836 VIRIAL = 2291.5511 VOLUME = 100960.5449 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 4950000 TIME(PS) = 10050.000 TEMP(K) = 299.07 PRESS = 108.9 Etot = -37817.9642 EKtot = 6153.0869 EPtot = -43971.0511 BOND = 115.0600 ANGLE = 256.6971 DIHED = 456.4404 1-4 NB = 120.9983 1-4 EEL = -1334.3159 VDWAALS = 5400.0321 EELEC = -48985.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2938.2785 VIRIAL = 2701.5353 VOLUME = 100716.8828 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 4960000 TIME(PS) = 10070.000 TEMP(K) = 300.35 PRESS = 86.7 Etot = -37963.5756 EKtot = 6179.5420 EPtot = -44143.1176 BOND = 105.1734 ANGLE = 244.4588 DIHED = 470.4834 1-4 NB = 112.2481 1-4 EEL = -1336.5804 VDWAALS = 5436.8056 EELEC = -49175.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.4236 VIRIAL = 2733.5927 VOLUME = 100822.0869 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 4970000 TIME(PS) = 10090.000 TEMP(K) = 300.44 PRESS = 25.2 Etot = -37848.5302 EKtot = 6181.3374 EPtot = -44029.8676 BOND = 123.4773 ANGLE = 266.9901 DIHED = 458.9381 1-4 NB = 123.0628 1-4 EEL = -1335.2045 VDWAALS = 5418.1033 EELEC = -49085.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.0576 VIRIAL = 2852.2229 VOLUME = 100812.2138 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 4980000 TIME(PS) = 10110.000 TEMP(K) = 300.14 PRESS = -261.7 Etot = -37858.8036 EKtot = 6175.2461 EPtot = -44034.0497 BOND = 127.3276 ANGLE = 249.5414 DIHED = 468.7923 1-4 NB = 116.8475 1-4 EEL = -1339.1179 VDWAALS = 5340.3639 EELEC = -48997.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.7817 VIRIAL = 3465.0048 VOLUME = 100746.6964 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 4990000 TIME(PS) = 10130.000 TEMP(K) = 300.99 PRESS = -125.9 Etot = -37843.9455 EKtot = 6192.7153 EPtot = -44036.6608 BOND = 119.9863 ANGLE = 271.4452 DIHED = 462.2658 1-4 NB = 118.4141 1-4 EEL = -1327.9885 VDWAALS = 5508.9370 EELEC = -49189.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.1377 VIRIAL = 3195.7811 VOLUME = 101391.4311 Density = 1.0352 ------------------------------------------------------------------------------ NSTEP = 5000000 TIME(PS) = 10150.000 TEMP(K) = 301.63 PRESS = -6.9 Etot = -37903.5815 EKtot = 6205.7554 EPtot = -44109.3368 BOND = 131.7334 ANGLE = 259.3997 DIHED = 458.5758 1-4 NB = 118.4668 1-4 EEL = -1350.0192 VDWAALS = 5416.3194 EELEC = -49143.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.8421 VIRIAL = 2954.8064 VOLUME = 101024.9083 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 5010000 TIME(PS) = 10170.000 TEMP(K) = 298.93 PRESS = 179.4 Etot = -38022.4253 EKtot = 6150.3701 EPtot = -44172.7954 BOND = 124.7275 ANGLE = 252.8229 DIHED = 465.5437 1-4 NB = 119.1346 1-4 EEL = -1341.5678 VDWAALS = 5533.4340 EELEC = -49326.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2896.1647 VIRIAL = 2505.0416 VOLUME = 100970.6167 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 5020000 TIME(PS) = 10190.000 TEMP(K) = 298.45 PRESS = -387.5 Etot = -37709.7995 EKtot = 6140.3677 EPtot = -43850.1672 BOND = 138.2575 ANGLE = 253.8052 DIHED = 453.6245 1-4 NB = 118.9857 1-4 EEL = -1356.7835 VDWAALS = 5162.7296 EELEC = -48620.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.6899 VIRIAL = 3724.0992 VOLUME = 100914.3420 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 5030000 TIME(PS) = 10210.000 TEMP(K) = 303.47 PRESS = -99.4 Etot = -37725.8756 EKtot = 6243.6831 EPtot = -43969.5588 BOND = 135.8164 ANGLE = 249.3717 DIHED = 461.7460 1-4 NB = 117.2570 1-4 EEL = -1337.5371 VDWAALS = 5326.3077 EELEC = -48922.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2940.9839 VIRIAL = 3158.0726 VOLUME = 101150.6365 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 5040000 TIME(PS) = 10230.000 TEMP(K) = 297.84 PRESS = 332.1 Etot = -37976.6513 EKtot = 6127.8735 EPtot = -44104.5248 BOND = 137.5478 ANGLE = 256.6462 DIHED = 453.9310 1-4 NB = 127.0153 1-4 EEL = -1367.2427 VDWAALS = 5602.1702 EELEC = -49314.5927 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.2789 VIRIAL = 2210.1876 VOLUME = 100709.1143 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 5050000 TIME(PS) = 10250.000 TEMP(K) = 300.77 PRESS = -67.8 Etot = -37855.0036 EKtot = 6188.1948 EPtot = -44043.1985 BOND = 118.7117 ANGLE = 246.5506 DIHED = 458.7866 1-4 NB = 121.5776 1-4 EEL = -1353.3230 VDWAALS = 5383.8271 EELEC = -49019.3291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.2602 VIRIAL = 3053.2719 VOLUME = 101083.0192 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 5060000 TIME(PS) = 10270.000 TEMP(K) = 299.19 PRESS = 123.7 Etot = -37782.7921 EKtot = 6155.6538 EPtot = -43938.4459 BOND = 144.9785 ANGLE = 252.4931 DIHED = 452.2617 1-4 NB = 125.7658 1-4 EEL = -1352.0327 VDWAALS = 5507.4999 EELEC = -49069.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.6156 VIRIAL = 2613.5625 VOLUME = 101107.5456 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 5070000 TIME(PS) = 10290.000 TEMP(K) = 301.58 PRESS = -218.1 Etot = -37960.7070 EKtot = 6204.7773 EPtot = -44165.4843 BOND = 138.5875 ANGLE = 261.6370 DIHED = 450.0574 1-4 NB = 120.7852 1-4 EEL = -1356.2714 VDWAALS = 5303.1897 EELEC = -49083.4697 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2971.2263 VIRIAL = 3445.7053 VOLUME = 100762.5095 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 5080000 TIME(PS) = 10310.000 TEMP(K) = 301.36 PRESS = 217.6 Etot = -37963.9651 EKtot = 6200.2495 EPtot = -44164.2146 BOND = 140.1374 ANGLE = 266.4519 DIHED = 470.8670 1-4 NB = 115.8877 1-4 EEL = -1360.0706 VDWAALS = 5631.4076 EELEC = -49428.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.4430 VIRIAL = 2448.0234 VOLUME = 100977.2653 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 5090000 TIME(PS) = 10330.000 TEMP(K) = 299.09 PRESS = 348.4 Etot = -37964.4238 EKtot = 6153.5000 EPtot = -44117.9238 BOND = 134.4098 ANGLE = 238.2470 DIHED = 441.4687 1-4 NB = 117.0763 1-4 EEL = -1351.2254 VDWAALS = 5517.6809 EELEC = -49215.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.6617 VIRIAL = 2165.2831 VOLUME = 100810.2890 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 5100000 TIME(PS) = 10350.000 TEMP(K) = 300.93 PRESS = 143.9 Etot = -37978.4292 EKtot = 6191.3774 EPtot = -44169.8066 BOND = 130.8267 ANGLE = 256.6230 DIHED = 454.4129 1-4 NB = 123.4688 1-4 EEL = -1363.4451 VDWAALS = 5571.1811 EELEC = -49342.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.6368 VIRIAL = 2608.6476 VOLUME = 101057.0097 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 5110000 TIME(PS) = 10370.000 TEMP(K) = 298.61 PRESS = -76.9 Etot = -37762.6288 EKtot = 6143.6357 EPtot = -43906.2645 BOND = 109.5360 ANGLE = 266.5597 DIHED = 453.2822 1-4 NB = 113.9013 1-4 EEL = -1344.0537 VDWAALS = 5318.5645 EELEC = -48824.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.8693 VIRIAL = 3090.9050 VOLUME = 100659.2815 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 5120000 TIME(PS) = 10390.000 TEMP(K) = 298.55 PRESS = -76.8 Etot = -37831.7325 EKtot = 6142.4175 EPtot = -43974.1500 BOND = 124.1830 ANGLE = 255.3546 DIHED = 466.1734 1-4 NB = 116.4885 1-4 EEL = -1340.0602 VDWAALS = 5279.5304 EELEC = -48875.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.3864 VIRIAL = 3034.3516 VOLUME = 100734.9586 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 5130000 TIME(PS) = 10410.000 TEMP(K) = 299.16 PRESS = -2.8 Etot = -37854.0024 EKtot = 6155.1074 EPtot = -44009.1098 BOND = 134.0813 ANGLE = 257.9979 DIHED = 455.7695 1-4 NB = 116.9984 1-4 EEL = -1350.9695 VDWAALS = 5322.2037 EELEC = -48945.1911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2896.4728 VIRIAL = 2902.5879 VOLUME = 100535.0995 Density = 1.0440 ------------------------------------------------------------------------------ NSTEP = 5140000 TIME(PS) = 10430.000 TEMP(K) = 299.54 PRESS = -21.6 Etot = -37849.4965 EKtot = 6162.9038 EPtot = -44012.4003 BOND = 120.4300 ANGLE = 261.3537 DIHED = 462.3194 1-4 NB = 114.9156 1-4 EEL = -1352.0843 VDWAALS = 5342.1327 EELEC = -48961.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.2341 VIRIAL = 2936.2203 VOLUME = 100805.3115 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 5150000 TIME(PS) = 10450.000 TEMP(K) = 303.70 PRESS = -575.3 Etot = -37820.3046 EKtot = 6248.3516 EPtot = -44068.6562 BOND = 132.1148 ANGLE = 259.5433 DIHED = 453.3392 1-4 NB = 112.4397 1-4 EEL = -1360.3582 VDWAALS = 5293.7227 EELEC = -48959.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.6351 VIRIAL = 4208.7326 VOLUME = 101287.9333 Density = 1.0363 ------------------------------------------------------------------------------ NSTEP = 5160000 TIME(PS) = 10470.000 TEMP(K) = 303.89 PRESS = 123.3 Etot = -37716.0421 EKtot = 6252.3867 EPtot = -43968.4288 BOND = 131.8889 ANGLE = 255.2541 DIHED = 457.0239 1-4 NB = 120.6595 1-4 EEL = -1342.3495 VDWAALS = 5449.5642 EELEC = -49040.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.2240 VIRIAL = 2699.7477 VOLUME = 101251.3139 Density = 1.0366 ------------------------------------------------------------------------------ NSTEP = 5170000 TIME(PS) = 10490.000 TEMP(K) = 297.12 PRESS = 103.9 Etot = -37980.0963 EKtot = 6113.1177 EPtot = -44093.2140 BOND = 144.4519 ANGLE = 248.6639 DIHED = 456.9351 1-4 NB = 116.7723 1-4 EEL = -1346.4732 VDWAALS = 5557.0967 EELEC = -49270.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.6468 VIRIAL = 2685.5026 VOLUME = 101290.3275 Density = 1.0362 ------------------------------------------------------------------------------ NSTEP = 5180000 TIME(PS) = 10510.000 TEMP(K) = 301.58 PRESS = 247.8 Etot = -37846.1168 EKtot = 6204.8950 EPtot = -44051.0118 BOND = 129.7943 ANGLE = 263.6225 DIHED = 451.0450 1-4 NB = 113.4872 1-4 EEL = -1342.5822 VDWAALS = 5562.3532 EELEC = -49228.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.4349 VIRIAL = 2376.1338 VOLUME = 101157.3331 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 5190000 TIME(PS) = 10530.000 TEMP(K) = 296.51 PRESS = 87.2 Etot = -37920.4736 EKtot = 6100.4985 EPtot = -44020.9721 BOND = 115.9061 ANGLE = 244.3193 DIHED = 461.7084 1-4 NB = 117.4168 1-4 EEL = -1325.9370 VDWAALS = 5453.0522 EELEC = -49087.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2842.8605 VIRIAL = 2653.1930 VOLUME = 100784.1914 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 5200000 TIME(PS) = 10550.000 TEMP(K) = 299.40 PRESS = 24.0 Etot = -37974.8656 EKtot = 6159.8877 EPtot = -44134.7533 BOND = 127.6456 ANGLE = 267.2234 DIHED = 454.5317 1-4 NB = 116.2067 1-4 EEL = -1322.1336 VDWAALS = 5519.6735 EELEC = -49297.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.7784 VIRIAL = 2857.5702 VOLUME = 100715.4715 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 5210000 TIME(PS) = 10570.000 TEMP(K) = 299.94 PRESS = -95.2 Etot = -37963.6764 EKtot = 6171.0220 EPtot = -44134.6983 BOND = 134.1466 ANGLE = 232.9950 DIHED = 456.8989 1-4 NB = 117.9373 1-4 EEL = -1345.2203 VDWAALS = 5458.7610 EELEC = -49190.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2875.3057 VIRIAL = 3082.4973 VOLUME = 100844.4657 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 5220000 TIME(PS) = 10590.000 TEMP(K) = 301.71 PRESS = 292.6 Etot = -37830.0807 EKtot = 6207.4141 EPtot = -44037.4947 BOND = 127.1723 ANGLE = 245.7137 DIHED = 457.6452 1-4 NB = 113.9051 1-4 EEL = -1338.9057 VDWAALS = 5459.6441 EELEC = -49102.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2962.5256 VIRIAL = 2325.8242 VOLUME = 100769.6743 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 5230000 TIME(PS) = 10610.000 TEMP(K) = 298.71 PRESS = -32.0 Etot = -37888.5759 EKtot = 6145.7563 EPtot = -44034.3323 BOND = 128.1098 ANGLE = 264.7952 DIHED = 450.9721 1-4 NB = 114.2561 1-4 EEL = -1333.0564 VDWAALS = 5370.8254 EELEC = -49030.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2843.1940 VIRIAL = 2912.7516 VOLUME = 100673.6852 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 5240000 TIME(PS) = 10630.000 TEMP(K) = 295.59 PRESS = 312.9 Etot = -38018.1442 EKtot = 6081.6655 EPtot = -44099.8097 BOND = 110.0373 ANGLE = 252.3456 DIHED = 454.1723 1-4 NB = 116.6032 1-4 EEL = -1350.4747 VDWAALS = 5552.2030 EELEC = -49234.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2875.2280 VIRIAL = 2193.1771 VOLUME = 100963.3680 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 5250000 TIME(PS) = 10650.000 TEMP(K) = 301.88 PRESS = -345.9 Etot = -37714.7888 EKtot = 6210.9751 EPtot = -43925.7639 BOND = 144.2629 ANGLE = 244.7983 DIHED = 468.7362 1-4 NB = 124.3564 1-4 EEL = -1364.0378 VDWAALS = 5271.6053 EELEC = -48815.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.0871 VIRIAL = 3646.7581 VOLUME = 100919.4451 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 5260000 TIME(PS) = 10670.000 TEMP(K) = 299.94 PRESS = 198.4 Etot = -37706.5545 EKtot = 6171.0254 EPtot = -43877.5798 BOND = 138.0426 ANGLE = 260.2170 DIHED = 453.4648 1-4 NB = 129.4201 1-4 EEL = -1354.3551 VDWAALS = 5344.5583 EELEC = -48848.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2938.5975 VIRIAL = 2506.1151 VOLUME = 100936.1002 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 5270000 TIME(PS) = 10690.000 TEMP(K) = 297.86 PRESS = 444.4 Etot = -37829.5830 EKtot = 6128.3574 EPtot = -43957.9404 BOND = 133.7897 ANGLE = 265.0752 DIHED = 457.7868 1-4 NB = 121.2629 1-4 EEL = -1347.3799 VDWAALS = 5576.7142 EELEC = -49165.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.4354 VIRIAL = 1914.8199 VOLUME = 101154.2601 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 5280000 TIME(PS) = 10710.000 TEMP(K) = 298.06 PRESS = -3.3 Etot = -37812.2216 EKtot = 6132.4482 EPtot = -43944.6699 BOND = 127.4675 ANGLE = 261.3067 DIHED = 456.0056 1-4 NB = 115.1134 1-4 EEL = -1357.5679 VDWAALS = 5261.3224 EELEC = -48808.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.8152 VIRIAL = 2941.8756 VOLUME = 100298.7905 Density = 1.0465 ------------------------------------------------------------------------------ NSTEP = 5290000 TIME(PS) = 10730.000 TEMP(K) = 294.20 PRESS = 76.7 Etot = -37960.8383 EKtot = 6052.9805 EPtot = -44013.8188 BOND = 147.3046 ANGLE = 245.7187 DIHED = 451.9457 1-4 NB = 118.1499 1-4 EEL = -1357.6867 VDWAALS = 5411.5870 EELEC = -49030.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.4605 VIRIAL = 2739.3372 VOLUME = 100918.4285 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 5300000 TIME(PS) = 10750.000 TEMP(K) = 298.77 PRESS = 48.7 Etot = -37905.8402 EKtot = 6146.9795 EPtot = -44052.8196 BOND = 123.3717 ANGLE = 257.1961 DIHED = 457.4934 1-4 NB = 110.8121 1-4 EEL = -1341.2492 VDWAALS = 5458.5495 EELEC = -49118.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.1787 VIRIAL = 2830.3797 VOLUME = 100693.2640 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 5310000 TIME(PS) = 10770.000 TEMP(K) = 302.81 PRESS = -167.4 Etot = -37855.0138 EKtot = 6230.0928 EPtot = -44085.1066 BOND = 131.0188 ANGLE = 255.1084 DIHED = 469.4065 1-4 NB = 112.2441 1-4 EEL = -1343.6558 VDWAALS = 5348.4459 EELEC = -49057.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.2724 VIRIAL = 3342.5230 VOLUME = 100758.0598 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 5320000 TIME(PS) = 10790.000 TEMP(K) = 301.16 PRESS = -85.9 Etot = -37786.5529 EKtot = 6196.1885 EPtot = -43982.7414 BOND = 152.7905 ANGLE = 246.4642 DIHED = 451.2502 1-4 NB = 117.3679 1-4 EEL = -1355.2305 VDWAALS = 5310.3332 EELEC = -48905.7169 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.9257 VIRIAL = 3051.3823 VOLUME = 100498.1815 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 5330000 TIME(PS) = 10810.000 TEMP(K) = 298.79 PRESS = -339.6 Etot = -37873.0470 EKtot = 6147.3247 EPtot = -44020.3717 BOND = 137.5506 ANGLE = 246.2846 DIHED = 458.8790 1-4 NB = 116.1163 1-4 EEL = -1344.9569 VDWAALS = 5293.5580 EELEC = -48927.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.2886 VIRIAL = 3632.7871 VOLUME = 101138.3039 Density = 1.0378 ------------------------------------------------------------------------------ NSTEP = 5340000 TIME(PS) = 10830.000 TEMP(K) = 299.64 PRESS = 86.1 Etot = -37862.1979 EKtot = 6164.9609 EPtot = -44027.1589 BOND = 123.6382 ANGLE = 252.4728 DIHED = 459.5678 1-4 NB = 114.4038 1-4 EEL = -1351.0669 VDWAALS = 5455.8359 EELEC = -49082.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.7183 VIRIAL = 2739.8956 VOLUME = 101065.3044 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 5350000 TIME(PS) = 10850.000 TEMP(K) = 298.03 PRESS = -53.4 Etot = -37876.9959 EKtot = 6131.8252 EPtot = -44008.8211 BOND = 139.6597 ANGLE = 264.5023 DIHED = 453.2615 1-4 NB = 118.0004 1-4 EEL = -1355.9042 VDWAALS = 5477.5467 EELEC = -49105.8875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.6742 VIRIAL = 3024.1273 VOLUME = 101008.3075 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 5360000 TIME(PS) = 10870.000 TEMP(K) = 297.94 PRESS = 366.7 Etot = -37891.5397 EKtot = 6129.9155 EPtot = -44021.4552 BOND = 125.4117 ANGLE = 254.0298 DIHED = 470.6695 1-4 NB = 125.2632 1-4 EEL = -1350.6219 VDWAALS = 5496.1097 EELEC = -49142.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2871.7673 VIRIAL = 2077.2691 VOLUME = 100354.1038 Density = 1.0459 ------------------------------------------------------------------------------ NSTEP = 5370000 TIME(PS) = 10890.000 TEMP(K) = 298.12 PRESS = 419.3 Etot = -37898.1291 EKtot = 6133.5352 EPtot = -44031.6643 BOND = 138.1540 ANGLE = 247.3037 DIHED = 462.2450 1-4 NB = 120.9994 1-4 EEL = -1347.9805 VDWAALS = 5602.0556 EELEC = -49254.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2940.7320 VIRIAL = 2026.5629 VOLUME = 100988.8872 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 5380000 TIME(PS) = 10910.000 TEMP(K) = 299.00 PRESS = -83.2 Etot = -37766.6293 EKtot = 6151.8428 EPtot = -43918.4721 BOND = 139.8374 ANGLE = 275.9939 DIHED = 451.3857 1-4 NB = 122.5000 1-4 EEL = -1336.4899 VDWAALS = 5411.1501 EELEC = -48982.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.9570 VIRIAL = 3039.8047 VOLUME = 100640.9456 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 5390000 TIME(PS) = 10930.000 TEMP(K) = 302.19 PRESS = -379.2 Etot = -37815.6267 EKtot = 6217.4268 EPtot = -44033.0534 BOND = 143.2796 ANGLE = 252.8048 DIHED = 464.2498 1-4 NB = 127.3452 1-4 EEL = -1360.6121 VDWAALS = 5339.7293 EELEC = -48999.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3021.9454 VIRIAL = 3848.6924 VOLUME = 100983.3845 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 5400000 TIME(PS) = 10950.000 TEMP(K) = 302.39 PRESS = 165.9 Etot = -37726.0098 EKtot = 6221.3950 EPtot = -43947.4049 BOND = 117.2422 ANGLE = 241.9638 DIHED = 457.7368 1-4 NB = 122.1359 1-4 EEL = -1346.9055 VDWAALS = 5452.4511 EELEC = -48992.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.4791 VIRIAL = 2564.9100 VOLUME = 100957.1007 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 5410000 TIME(PS) = 10970.000 TEMP(K) = 299.38 PRESS = 60.7 Etot = -37867.3788 EKtot = 6159.5303 EPtot = -44026.9090 BOND = 150.2939 ANGLE = 249.5398 DIHED = 460.7116 1-4 NB = 125.2120 1-4 EEL = -1366.0534 VDWAALS = 5394.2106 EELEC = -49040.8235 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2966.8993 VIRIAL = 2834.6487 VOLUME = 100953.1447 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 5420000 TIME(PS) = 10990.000 TEMP(K) = 302.57 PRESS = 52.4 Etot = -37828.1792 EKtot = 6225.1289 EPtot = -44053.3081 BOND = 118.7836 ANGLE = 251.5502 DIHED = 459.3634 1-4 NB = 122.5233 1-4 EEL = -1346.9011 VDWAALS = 5445.8689 EELEC = -49104.4965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2995.5794 VIRIAL = 2881.2096 VOLUME = 101084.7307 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 5430000 TIME(PS) = 11010.000 TEMP(K) = 298.63 PRESS = 160.4 Etot = -37822.4396 EKtot = 6144.1255 EPtot = -43966.5651 BOND = 126.2807 ANGLE = 266.4538 DIHED = 450.7414 1-4 NB = 117.0027 1-4 EEL = -1336.5902 VDWAALS = 5490.3305 EELEC = -49080.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.8928 VIRIAL = 2562.3709 VOLUME = 100942.6663 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 5440000 TIME(PS) = 11030.000 TEMP(K) = 305.20 PRESS = -208.9 Etot = -37826.9313 EKtot = 6279.3599 EPtot = -44106.2911 BOND = 136.6475 ANGLE = 255.8103 DIHED = 462.3882 1-4 NB = 122.8796 1-4 EEL = -1361.9100 VDWAALS = 5310.8346 EELEC = -49032.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2938.7687 VIRIAL = 3392.0528 VOLUME = 100507.0301 Density = 1.0443 ------------------------------------------------------------------------------ NSTEP = 5450000 TIME(PS) = 11050.000 TEMP(K) = 302.69 PRESS = 155.6 Etot = -37751.8442 EKtot = 6227.5737 EPtot = -43979.4179 BOND = 112.0434 ANGLE = 255.9890 DIHED = 469.3805 1-4 NB = 117.8353 1-4 EEL = -1341.6483 VDWAALS = 5425.3044 EELEC = -49018.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.9246 VIRIAL = 2590.8089 VOLUME = 100942.2540 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 5460000 TIME(PS) = 11070.000 TEMP(K) = 298.49 PRESS = 163.6 Etot = -37997.4004 EKtot = 6141.2236 EPtot = -44138.6241 BOND = 129.3622 ANGLE = 261.6890 DIHED = 463.2751 1-4 NB = 112.4218 1-4 EEL = -1344.2301 VDWAALS = 5546.6481 EELEC = -49307.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.1279 VIRIAL = 2533.2722 VOLUME = 100730.7685 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 5470000 TIME(PS) = 11090.000 TEMP(K) = 300.03 PRESS = 208.2 Etot = -37877.6502 EKtot = 6172.9375 EPtot = -44050.5877 BOND = 128.3998 ANGLE = 256.2953 DIHED = 452.3595 1-4 NB = 119.4318 1-4 EEL = -1342.0831 VDWAALS = 5425.5121 EELEC = -49090.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.8621 VIRIAL = 2453.2153 VOLUME = 100903.5608 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 5480000 TIME(PS) = 11110.000 TEMP(K) = 304.04 PRESS = -125.3 Etot = -37740.2238 EKtot = 6255.4272 EPtot = -43995.6510 BOND = 125.9577 ANGLE = 263.0686 DIHED = 475.9671 1-4 NB = 116.7812 1-4 EEL = -1356.5679 VDWAALS = 5351.1768 EELEC = -48972.0345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.9186 VIRIAL = 3208.9914 VOLUME = 100916.0974 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 5490000 TIME(PS) = 11130.000 TEMP(K) = 301.05 PRESS = -215.6 Etot = -37749.5157 EKtot = 6193.9873 EPtot = -43943.5030 BOND = 142.0422 ANGLE = 274.3267 DIHED = 445.4493 1-4 NB = 115.9705 1-4 EEL = -1354.6319 VDWAALS = 5328.6462 EELEC = -48895.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.9718 VIRIAL = 3381.7343 VOLUME = 100696.2375 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 5500000 TIME(PS) = 11150.000 TEMP(K) = 300.78 PRESS = 286.2 Etot = -37785.4680 EKtot = 6188.3022 EPtot = -43973.7703 BOND = 126.7163 ANGLE = 257.9680 DIHED = 447.0853 1-4 NB = 112.3156 1-4 EEL = -1365.5730 VDWAALS = 5430.0694 EELEC = -48982.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.1291 VIRIAL = 2249.6928 VOLUME = 100902.9597 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 5510000 TIME(PS) = 11170.000 TEMP(K) = 299.92 PRESS = 23.1 Etot = -37758.7333 EKtot = 6170.7451 EPtot = -43929.4784 BOND = 132.1056 ANGLE = 262.4142 DIHED = 458.2961 1-4 NB = 114.1314 1-4 EEL = -1340.8931 VDWAALS = 5481.6289 EELEC = -49037.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.5885 VIRIAL = 2874.2415 VOLUME = 101020.0505 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 5520000 TIME(PS) = 11190.000 TEMP(K) = 298.88 PRESS = 24.3 Etot = -37975.1398 EKtot = 6149.2891 EPtot = -44124.4289 BOND = 115.0215 ANGLE = 259.9968 DIHED = 450.8878 1-4 NB = 117.2691 1-4 EEL = -1349.1321 VDWAALS = 5504.8141 EELEC = -49223.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.4691 VIRIAL = 2859.5551 VOLUME = 101054.7703 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 5530000 TIME(PS) = 11210.000 TEMP(K) = 298.19 PRESS = -451.7 Etot = -37900.6340 EKtot = 6135.0444 EPtot = -44035.6785 BOND = 127.2848 ANGLE = 254.8833 DIHED = 458.9120 1-4 NB = 122.2732 1-4 EEL = -1327.4917 VDWAALS = 5285.4757 EELEC = -48957.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.1493 VIRIAL = 3846.3889 VOLUME = 101022.8555 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 5540000 TIME(PS) = 11230.000 TEMP(K) = 300.34 PRESS = 3.1 Etot = -37949.1752 EKtot = 6179.2612 EPtot = -44128.4364 BOND = 112.1950 ANGLE = 238.1153 DIHED = 468.0429 1-4 NB = 120.5948 1-4 EEL = -1341.7647 VDWAALS = 5399.3168 EELEC = -49124.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.1191 VIRIAL = 2936.4512 VOLUME = 100715.9799 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 5550000 TIME(PS) = 11250.000 TEMP(K) = 301.83 PRESS = -93.9 Etot = -37864.0997 EKtot = 6210.0654 EPtot = -44074.1651 BOND = 120.1949 ANGLE = 267.1085 DIHED = 460.0638 1-4 NB = 117.7710 1-4 EEL = -1359.4275 VDWAALS = 5378.0695 EELEC = -49057.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.7208 VIRIAL = 3139.7318 VOLUME = 100578.1506 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 5560000 TIME(PS) = 11270.000 TEMP(K) = 296.60 PRESS = 195.1 Etot = -37899.6830 EKtot = 6102.4414 EPtot = -44002.1244 BOND = 147.2283 ANGLE = 243.9391 DIHED = 458.1302 1-4 NB = 113.6036 1-4 EEL = -1355.7428 VDWAALS = 5475.1583 EELEC = -49084.4411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2837.3790 VIRIAL = 2412.9826 VOLUME = 100772.3589 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 5570000 TIME(PS) = 11290.000 TEMP(K) = 294.89 PRESS = 84.3 Etot = -37951.4615 EKtot = 6067.2715 EPtot = -44018.7330 BOND = 115.1552 ANGLE = 269.2474 DIHED = 456.9184 1-4 NB = 119.8760 1-4 EEL = -1378.6856 VDWAALS = 5424.5509 EELEC = -49025.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2843.8486 VIRIAL = 2660.2648 VOLUME = 100805.5815 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 5580000 TIME(PS) = 11310.000 TEMP(K) = 300.37 PRESS = -40.7 Etot = -37793.6613 EKtot = 6180.0195 EPtot = -43973.6808 BOND = 121.4499 ANGLE = 261.9454 DIHED = 451.7063 1-4 NB = 113.9702 1-4 EEL = -1339.3852 VDWAALS = 5389.5859 EELEC = -48972.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.6351 VIRIAL = 2987.9963 VOLUME = 100458.7015 Density = 1.0448 ------------------------------------------------------------------------------ NSTEP = 5590000 TIME(PS) = 11330.000 TEMP(K) = 299.41 PRESS = -89.7 Etot = -37858.0528 EKtot = 6160.1514 EPtot = -44018.2042 BOND = 132.2516 ANGLE = 260.3379 DIHED = 449.7781 1-4 NB = 120.1192 1-4 EEL = -1352.4221 VDWAALS = 5396.1893 EELEC = -49024.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.6458 VIRIAL = 3144.8849 VOLUME = 100761.6537 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 5600000 TIME(PS) = 11350.000 TEMP(K) = 302.38 PRESS = -8.2 Etot = -37866.0947 EKtot = 6221.2056 EPtot = -44087.3003 BOND = 131.9384 ANGLE = 277.8485 DIHED = 448.5458 1-4 NB = 122.9592 1-4 EEL = -1333.5672 VDWAALS = 5469.6538 EELEC = -49204.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2938.9199 VIRIAL = 2956.7458 VOLUME = 100697.0616 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 5610000 TIME(PS) = 11370.000 TEMP(K) = 299.97 PRESS = 6.0 Etot = -37855.4475 EKtot = 6171.6899 EPtot = -44027.1374 BOND = 137.8617 ANGLE = 288.0530 DIHED = 448.5116 1-4 NB = 117.1037 1-4 EEL = -1345.7932 VDWAALS = 5352.9826 EELEC = -49025.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.5902 VIRIAL = 2918.4380 VOLUME = 100761.9999 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 5620000 TIME(PS) = 11390.000 TEMP(K) = 294.08 PRESS = -261.4 Etot = -38018.7104 EKtot = 6050.6167 EPtot = -44069.3271 BOND = 126.3413 ANGLE = 262.4474 DIHED = 455.9282 1-4 NB = 118.2744 1-4 EEL = -1311.9507 VDWAALS = 5336.8357 EELEC = -49057.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.7823 VIRIAL = 3435.4173 VOLUME = 101107.4030 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 5630000 TIME(PS) = 11410.000 TEMP(K) = 305.48 PRESS = 152.8 Etot = -37735.4935 EKtot = 6285.0679 EPtot = -44020.5614 BOND = 126.8933 ANGLE = 264.9042 DIHED = 454.7374 1-4 NB = 118.4947 1-4 EEL = -1350.1511 VDWAALS = 5431.6249 EELEC = -49067.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.0625 VIRIAL = 2588.4910 VOLUME = 101127.1921 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 5640000 TIME(PS) = 11430.000 TEMP(K) = 304.16 PRESS = -110.1 Etot = -37721.5450 EKtot = 6257.8662 EPtot = -43979.4112 BOND = 124.3518 ANGLE = 261.5102 DIHED = 451.9447 1-4 NB = 117.4046 1-4 EEL = -1340.8995 VDWAALS = 5340.4476 EELEC = -48934.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.1168 VIRIAL = 3174.7645 VOLUME = 100786.6030 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 5650000 TIME(PS) = 11450.000 TEMP(K) = 301.97 PRESS = 202.9 Etot = -37894.5347 EKtot = 6212.7808 EPtot = -44107.3155 BOND = 126.8278 ANGLE = 258.0827 DIHED = 450.4362 1-4 NB = 108.0261 1-4 EEL = -1346.8110 VDWAALS = 5615.8998 EELEC = -49319.7772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.3844 VIRIAL = 2475.8571 VOLUME = 101263.0787 Density = 1.0365 ------------------------------------------------------------------------------ NSTEP = 5660000 TIME(PS) = 11470.000 TEMP(K) = 296.36 PRESS = 316.6 Etot = -37918.0280 EKtot = 6097.3726 EPtot = -44015.4006 BOND = 114.5411 ANGLE = 266.3455 DIHED = 459.9555 1-4 NB = 118.1741 1-4 EEL = -1351.0915 VDWAALS = 5410.3053 EELEC = -49033.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2828.3337 VIRIAL = 2137.2077 VOLUME = 101088.2244 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 5670000 TIME(PS) = 11490.000 TEMP(K) = 300.87 PRESS = -251.6 Etot = -37763.8318 EKtot = 6190.3164 EPtot = -43954.1482 BOND = 133.1805 ANGLE = 254.5887 DIHED = 456.4671 1-4 NB = 120.4934 1-4 EEL = -1345.6862 VDWAALS = 5343.0606 EELEC = -48916.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2876.1898 VIRIAL = 3424.2119 VOLUME = 100891.9176 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 5680000 TIME(PS) = 11510.000 TEMP(K) = 298.87 PRESS = 244.4 Etot = -37970.0770 EKtot = 6149.1367 EPtot = -44119.2137 BOND = 131.6102 ANGLE = 252.4309 DIHED = 453.8549 1-4 NB = 126.5679 1-4 EEL = -1350.3660 VDWAALS = 5530.6587 EELEC = -49263.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.3319 VIRIAL = 2401.6537 VOLUME = 100742.5354 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 5690000 TIME(PS) = 11530.000 TEMP(K) = 296.62 PRESS = 151.6 Etot = -37827.1408 EKtot = 6102.8306 EPtot = -43929.9714 BOND = 133.7779 ANGLE = 259.5361 DIHED = 448.9095 1-4 NB = 115.9105 1-4 EEL = -1344.3757 VDWAALS = 5438.7801 EELEC = -48982.5097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.7713 VIRIAL = 2564.6799 VOLUME = 101144.3739 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 5700000 TIME(PS) = 11550.000 TEMP(K) = 297.05 PRESS = 47.7 Etot = -37996.7711 EKtot = 6111.6240 EPtot = -44108.3951 BOND = 133.0794 ANGLE = 273.7276 DIHED = 459.0208 1-4 NB = 121.5661 1-4 EEL = -1373.7725 VDWAALS = 5515.4578 EELEC = -49237.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.2646 VIRIAL = 2838.2849 VOLUME = 100960.1510 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 5710000 TIME(PS) = 11570.000 TEMP(K) = 298.39 PRESS = 73.7 Etot = -38040.2684 EKtot = 6139.1113 EPtot = -44179.3798 BOND = 127.6577 ANGLE = 273.2401 DIHED = 459.7359 1-4 NB = 112.2746 1-4 EEL = -1366.4658 VDWAALS = 5510.5734 EELEC = -49296.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.6989 VIRIAL = 2768.0532 VOLUME = 100930.2331 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 5720000 TIME(PS) = 11590.000 TEMP(K) = 303.84 PRESS = 189.2 Etot = -37767.0924 EKtot = 6251.4062 EPtot = -44018.4987 BOND = 129.6237 ANGLE = 251.4927 DIHED = 463.1438 1-4 NB = 112.5057 1-4 EEL = -1351.2190 VDWAALS = 5530.4116 EELEC = -49154.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3008.8905 VIRIAL = 2596.4916 VOLUME = 100956.9781 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 5730000 TIME(PS) = 11610.000 TEMP(K) = 301.50 PRESS = -160.7 Etot = -37781.6777 EKtot = 6203.2329 EPtot = -43984.9106 BOND = 119.7047 ANGLE = 271.3166 DIHED = 440.5387 1-4 NB = 119.6712 1-4 EEL = -1345.2415 VDWAALS = 5495.1759 EELEC = -49086.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.2228 VIRIAL = 3329.0455 VOLUME = 101108.0226 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 5740000 TIME(PS) = 11630.000 TEMP(K) = 299.69 PRESS = -78.0 Etot = -37783.9284 EKtot = 6166.0288 EPtot = -43949.9572 BOND = 129.6685 ANGLE = 249.9133 DIHED = 471.8172 1-4 NB = 127.4731 1-4 EEL = -1336.5214 VDWAALS = 5310.9419 EELEC = -48903.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.6043 VIRIAL = 3077.7199 VOLUME = 100362.3058 Density = 1.0458 ------------------------------------------------------------------------------ NSTEP = 5750000 TIME(PS) = 11650.000 TEMP(K) = 299.11 PRESS = -234.3 Etot = -37959.3303 EKtot = 6154.0498 EPtot = -44113.3801 BOND = 131.3120 ANGLE = 232.3825 DIHED = 446.5194 1-4 NB = 121.0864 1-4 EEL = -1356.6105 VDWAALS = 5381.6453 EELEC = -49069.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.0718 VIRIAL = 3401.1726 VOLUME = 100853.8563 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 5760000 TIME(PS) = 11670.000 TEMP(K) = 297.43 PRESS = -210.8 Etot = -37836.7554 EKtot = 6119.4736 EPtot = -43956.2290 BOND = 139.0291 ANGLE = 246.7741 DIHED = 457.2465 1-4 NB = 119.7426 1-4 EEL = -1345.1404 VDWAALS = 5336.4933 EELEC = -48910.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2849.8640 VIRIAL = 3308.8744 VOLUME = 100862.1019 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 5770000 TIME(PS) = 11690.000 TEMP(K) = 298.51 PRESS = 49.8 Etot = -37936.9714 EKtot = 6141.6133 EPtot = -44078.5847 BOND = 143.6683 ANGLE = 255.8773 DIHED = 452.6535 1-4 NB = 122.3332 1-4 EEL = -1348.5340 VDWAALS = 5472.1458 EELEC = -49176.7288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.3273 VIRIAL = 2751.9998 VOLUME = 100655.9747 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 5780000 TIME(PS) = 11710.000 TEMP(K) = 305.06 PRESS = -309.2 Etot = -37826.4157 EKtot = 6276.3530 EPtot = -44102.7688 BOND = 136.2682 ANGLE = 269.1002 DIHED = 476.2288 1-4 NB = 120.6851 1-4 EEL = -1377.6749 VDWAALS = 5279.0828 EELEC = -49006.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.3415 VIRIAL = 3598.6214 VOLUME = 100709.9461 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 5790000 TIME(PS) = 11730.000 TEMP(K) = 303.39 PRESS = -93.8 Etot = -37933.3235 EKtot = 6241.9707 EPtot = -44175.2942 BOND = 116.7950 ANGLE = 256.2039 DIHED = 446.3376 1-4 NB = 114.9164 1-4 EEL = -1333.1329 VDWAALS = 5445.9089 EELEC = -49222.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2957.4504 VIRIAL = 3162.1630 VOLUME = 101088.7264 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 5800000 TIME(PS) = 11750.000 TEMP(K) = 303.03 PRESS = 514.4 Etot = -37831.8414 EKtot = 6234.7461 EPtot = -44066.5875 BOND = 125.7115 ANGLE = 284.3132 DIHED = 459.1368 1-4 NB = 122.0592 1-4 EEL = -1326.3466 VDWAALS = 5453.5207 EELEC = -49184.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3001.3692 VIRIAL = 1880.6533 VOLUME = 100915.6076 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 5810000 TIME(PS) = 11770.000 TEMP(K) = 303.18 PRESS = -167.7 Etot = -37690.1913 EKtot = 6237.6606 EPtot = -43927.8520 BOND = 143.4393 ANGLE = 262.2575 DIHED = 459.0981 1-4 NB = 128.6773 1-4 EEL = -1347.3028 VDWAALS = 5348.3909 EELEC = -48922.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2995.2281 VIRIAL = 3360.9070 VOLUME = 100994.9836 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 5820000 TIME(PS) = 11790.000 TEMP(K) = 300.92 PRESS = -58.4 Etot = -38066.7012 EKtot = 6191.1938 EPtot = -44257.8951 BOND = 107.2214 ANGLE = 245.8956 DIHED = 454.2734 1-4 NB = 115.0026 1-4 EEL = -1345.5942 VDWAALS = 5356.4433 EELEC = -49191.1372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.4785 VIRIAL = 3059.2173 VOLUME = 100562.3972 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 5830000 TIME(PS) = 11810.000 TEMP(K) = 301.00 PRESS = -237.2 Etot = -37945.2625 EKtot = 6192.8071 EPtot = -44138.0697 BOND = 128.6259 ANGLE = 258.3701 DIHED = 454.7220 1-4 NB = 121.0600 1-4 EEL = -1342.5042 VDWAALS = 5357.2706 EELEC = -49115.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.7872 VIRIAL = 3443.7165 VOLUME = 100740.9176 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 5840000 TIME(PS) = 11830.000 TEMP(K) = 296.89 PRESS = -610.6 Etot = -38023.1247 EKtot = 6108.2881 EPtot = -44131.4128 BOND = 146.8126 ANGLE = 272.1884 DIHED = 463.6058 1-4 NB = 116.9667 1-4 EEL = -1357.1520 VDWAALS = 5282.8979 EELEC = -49056.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.8716 VIRIAL = 4198.4617 VOLUME = 100928.2804 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 5850000 TIME(PS) = 11850.000 TEMP(K) = 296.96 PRESS = -191.5 Etot = -38032.2102 EKtot = 6109.8062 EPtot = -44142.0164 BOND = 126.6340 ANGLE = 217.4139 DIHED = 476.5687 1-4 NB = 118.4004 1-4 EEL = -1349.8103 VDWAALS = 5454.0205 EELEC = -49185.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2846.5887 VIRIAL = 3263.7516 VOLUME = 100907.7537 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 5860000 TIME(PS) = 11870.000 TEMP(K) = 300.54 PRESS = -670.8 Etot = -37947.6561 EKtot = 6183.5146 EPtot = -44131.1707 BOND = 121.6389 ANGLE = 248.5931 DIHED = 446.3843 1-4 NB = 119.1646 1-4 EEL = -1355.3424 VDWAALS = 5280.2764 EELEC = -48991.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.7430 VIRIAL = 4390.2761 VOLUME = 101461.7567 Density = 1.0345 ------------------------------------------------------------------------------ NSTEP = 5870000 TIME(PS) = 11890.000 TEMP(K) = 295.48 PRESS = 63.6 Etot = -38137.7320 EKtot = 6079.4189 EPtot = -44217.1509 BOND = 126.1243 ANGLE = 260.6021 DIHED = 456.1323 1-4 NB = 117.7431 1-4 EEL = -1365.1324 VDWAALS = 5545.7308 EELEC = -49358.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.8399 VIRIAL = 2739.6841 VOLUME = 100649.0491 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 5880000 TIME(PS) = 11910.000 TEMP(K) = 300.05 PRESS = 147.8 Etot = -37777.8632 EKtot = 6173.3706 EPtot = -43951.2338 BOND = 132.1364 ANGLE = 265.7113 DIHED = 450.5095 1-4 NB = 116.8046 1-4 EEL = -1364.6760 VDWAALS = 5402.3403 EELEC = -48954.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.2366 VIRIAL = 2595.9516 VOLUME = 100669.5928 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 5890000 TIME(PS) = 11930.000 TEMP(K) = 300.05 PRESS = 213.3 Etot = -37917.4690 EKtot = 6173.2461 EPtot = -44090.7151 BOND = 124.0397 ANGLE = 253.9753 DIHED = 460.9594 1-4 NB = 120.5579 1-4 EEL = -1361.1660 VDWAALS = 5544.4736 EELEC = -49233.5550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.5698 VIRIAL = 2432.9338 VOLUME = 100865.9470 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 5900000 TIME(PS) = 11950.000 TEMP(K) = 303.07 PRESS = 40.0 Etot = -37704.3123 EKtot = 6235.5278 EPtot = -43939.8401 BOND = 132.7692 ANGLE = 271.3943 DIHED = 462.8480 1-4 NB = 120.8780 1-4 EEL = -1380.5140 VDWAALS = 5381.0012 EELEC = -48928.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.5025 VIRIAL = 2850.2591 VOLUME = 100963.0560 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 5910000 TIME(PS) = 11970.000 TEMP(K) = 299.03 PRESS = -250.4 Etot = -37753.4868 EKtot = 6152.3325 EPtot = -43905.8193 BOND = 132.8578 ANGLE = 270.1661 DIHED = 456.1154 1-4 NB = 110.2205 1-4 EEL = -1359.3823 VDWAALS = 5253.2084 EELEC = -48769.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.8003 VIRIAL = 3454.5091 VOLUME = 100934.2021 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 5920000 TIME(PS) = 11990.000 TEMP(K) = 299.15 PRESS = 154.2 Etot = -37916.1254 EKtot = 6154.8994 EPtot = -44071.0249 BOND = 121.6651 ANGLE = 247.0820 DIHED = 469.9763 1-4 NB = 120.4821 1-4 EEL = -1348.2821 VDWAALS = 5460.7090 EELEC = -49142.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.6803 VIRIAL = 2571.4744 VOLUME = 100997.1977 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 5930000 TIME(PS) = 12010.000 TEMP(K) = 299.09 PRESS = 77.6 Etot = -38053.3116 EKtot = 6153.6489 EPtot = -44206.9605 BOND = 141.5039 ANGLE = 280.9765 DIHED = 461.2627 1-4 NB = 118.2637 1-4 EEL = -1378.1610 VDWAALS = 5602.1441 EELEC = -49432.9504 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.1542 VIRIAL = 2708.8385 VOLUME = 101044.4746 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 5940000 TIME(PS) = 12030.000 TEMP(K) = 299.51 PRESS = 858.6 Etot = -37873.3825 EKtot = 6162.2622 EPtot = -44035.6447 BOND = 119.0912 ANGLE = 227.8055 DIHED = 455.1331 1-4 NB = 114.3311 1-4 EEL = -1340.9741 VDWAALS = 5632.0247 EELEC = -49243.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.5769 VIRIAL = 1062.5213 VOLUME = 100608.9713 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 5950000 TIME(PS) = 12050.000 TEMP(K) = 296.53 PRESS = -307.8 Etot = -38017.1331 EKtot = 6100.8735 EPtot = -44118.0066 BOND = 118.9610 ANGLE = 261.9906 DIHED = 459.7434 1-4 NB = 116.6483 1-4 EEL = -1369.2383 VDWAALS = 5373.1810 EELEC = -49079.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.7194 VIRIAL = 3544.6238 VOLUME = 100955.9315 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 5960000 TIME(PS) = 12070.000 TEMP(K) = 298.74 PRESS = 60.4 Etot = -37904.1815 EKtot = 6146.4038 EPtot = -44050.5853 BOND = 145.0236 ANGLE = 283.3660 DIHED = 453.3648 1-4 NB = 119.5005 1-4 EEL = -1369.9755 VDWAALS = 5488.7763 EELEC = -49170.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.2868 VIRIAL = 2756.6027 VOLUME = 100919.4251 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 5970000 TIME(PS) = 12090.000 TEMP(K) = 295.61 PRESS = -85.1 Etot = -37957.4516 EKtot = 6082.0430 EPtot = -44039.4945 BOND = 127.6130 ANGLE = 248.1573 DIHED = 454.5482 1-4 NB = 121.1011 1-4 EEL = -1365.0929 VDWAALS = 5452.5885 EELEC = -49078.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.3523 VIRIAL = 3058.2098 VOLUME = 100604.3069 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 5980000 TIME(PS) = 12110.000 TEMP(K) = 292.84 PRESS = 181.0 Etot = -38179.9446 EKtot = 6024.9346 EPtot = -44204.8792 BOND = 131.3599 ANGLE = 250.5937 DIHED = 451.3410 1-4 NB = 111.8689 1-4 EEL = -1374.3000 VDWAALS = 5523.1918 EELEC = -49298.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2811.2812 VIRIAL = 2417.3256 VOLUME = 100820.1953 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 5990000 TIME(PS) = 12130.000 TEMP(K) = 296.38 PRESS = -205.6 Etot = -38056.1535 EKtot = 6097.8237 EPtot = -44153.9772 BOND = 121.3451 ANGLE = 253.1423 DIHED = 472.9409 1-4 NB = 126.0829 1-4 EEL = -1352.1659 VDWAALS = 5400.1500 EELEC = -49175.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.4495 VIRIAL = 3373.3283 VOLUME = 100672.3508 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 6000000 TIME(PS) = 12150.000 TEMP(K) = 302.01 PRESS = 133.8 Etot = -37866.1478 EKtot = 6213.5918 EPtot = -44079.7396 BOND = 124.5651 ANGLE = 259.2522 DIHED = 441.0404 1-4 NB = 114.4467 1-4 EEL = -1365.4263 VDWAALS = 5586.8572 EELEC = -49240.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.4760 VIRIAL = 2617.6540 VOLUME = 100671.5054 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 6010000 TIME(PS) = 12170.000 TEMP(K) = 298.83 PRESS = -13.5 Etot = -37942.4486 EKtot = 6148.1953 EPtot = -44090.6439 BOND = 134.9074 ANGLE = 233.0749 DIHED = 455.3082 1-4 NB = 119.5006 1-4 EEL = -1365.7259 VDWAALS = 5425.2822 EELEC = -49092.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2852.1992 VIRIAL = 2881.6364 VOLUME = 100812.5406 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 6020000 TIME(PS) = 12190.000 TEMP(K) = 298.71 PRESS = 14.2 Etot = -37812.0731 EKtot = 6145.8130 EPtot = -43957.8861 BOND = 143.7851 ANGLE = 268.6103 DIHED = 455.3752 1-4 NB = 118.4726 1-4 EEL = -1361.2866 VDWAALS = 5377.8276 EELEC = -48960.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.8478 VIRIAL = 2898.0652 VOLUME = 100557.3127 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 6030000 TIME(PS) = 12210.000 TEMP(K) = 303.11 PRESS = 188.3 Etot = -37790.0669 EKtot = 6236.2231 EPtot = -44026.2900 BOND = 141.8329 ANGLE = 245.2954 DIHED = 451.1042 1-4 NB = 113.2234 1-4 EEL = -1375.1992 VDWAALS = 5429.1668 EELEC = -49031.7136 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2980.4081 VIRIAL = 2570.8304 VOLUME = 100736.8171 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 6040000 TIME(PS) = 12230.000 TEMP(K) = 299.39 PRESS = -251.1 Etot = -37700.9029 EKtot = 6159.7573 EPtot = -43860.6602 BOND = 119.6919 ANGLE = 267.6751 DIHED = 445.5982 1-4 NB = 113.1791 1-4 EEL = -1355.1878 VDWAALS = 5389.8810 EELEC = -48841.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.9023 VIRIAL = 3474.7432 VOLUME = 101409.5546 Density = 1.0350 ------------------------------------------------------------------------------ NSTEP = 6050000 TIME(PS) = 12250.000 TEMP(K) = 300.70 PRESS = 80.8 Etot = -37848.0605 EKtot = 6186.7979 EPtot = -44034.8584 BOND = 132.6455 ANGLE = 252.2225 DIHED = 455.8420 1-4 NB = 118.0857 1-4 EEL = -1364.0431 VDWAALS = 5389.3070 EELEC = -49018.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.7748 VIRIAL = 2724.3143 VOLUME = 100590.5055 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 6060000 TIME(PS) = 12270.000 TEMP(K) = 297.58 PRESS = -378.3 Etot = -38037.5130 EKtot = 6122.4292 EPtot = -44159.9422 BOND = 132.1155 ANGLE = 241.5368 DIHED = 450.9140 1-4 NB = 115.4850 1-4 EEL = -1362.2873 VDWAALS = 5299.1689 EELEC = -49036.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.5109 VIRIAL = 3717.8781 VOLUME = 100682.1231 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 6070000 TIME(PS) = 12290.000 TEMP(K) = 299.97 PRESS = 412.5 Etot = -37906.7430 EKtot = 6171.7969 EPtot = -44078.5399 BOND = 126.6888 ANGLE = 259.7632 DIHED = 441.0727 1-4 NB = 125.4382 1-4 EEL = -1371.8922 VDWAALS = 5556.1169 EELEC = -49215.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.5090 VIRIAL = 2005.0069 VOLUME = 100879.6613 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 6080000 TIME(PS) = 12310.000 TEMP(K) = 295.21 PRESS = 57.7 Etot = -38013.0551 EKtot = 6073.7144 EPtot = -44086.7695 BOND = 131.1449 ANGLE = 248.1443 DIHED = 465.3978 1-4 NB = 118.6021 1-4 EEL = -1351.1565 VDWAALS = 5319.3319 EELEC = -49018.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.2644 VIRIAL = 2742.4689 VOLUME = 100092.5783 Density = 1.0486 ------------------------------------------------------------------------------ NSTEP = 6090000 TIME(PS) = 12330.000 TEMP(K) = 294.71 PRESS = 277.9 Etot = -38002.9323 EKtot = 6063.5054 EPtot = -44066.4377 BOND = 148.8203 ANGLE = 260.7343 DIHED = 447.3054 1-4 NB = 111.2268 1-4 EEL = -1361.4761 VDWAALS = 5525.2916 EELEC = -49198.3399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2817.2797 VIRIAL = 2213.1984 VOLUME = 100685.3264 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 6100000 TIME(PS) = 12350.000 TEMP(K) = 298.66 PRESS = 52.4 Etot = -37897.9692 EKtot = 6144.8125 EPtot = -44042.7817 BOND = 125.6053 ANGLE = 265.1582 DIHED = 450.1301 1-4 NB = 112.2017 1-4 EEL = -1370.8982 VDWAALS = 5436.9597 EELEC = -49061.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.8774 VIRIAL = 2813.3417 VOLUME = 101149.5646 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 6110000 TIME(PS) = 12370.000 TEMP(K) = 301.26 PRESS = 246.8 Etot = -37727.0884 EKtot = 6198.1440 EPtot = -43925.2325 BOND = 125.0013 ANGLE = 283.6012 DIHED = 449.1905 1-4 NB = 118.5541 1-4 EEL = -1345.3396 VDWAALS = 5405.7587 EELEC = -48961.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.9761 VIRIAL = 2373.7117 VOLUME = 100447.8963 Density = 1.0449 ------------------------------------------------------------------------------ NSTEP = 6120000 TIME(PS) = 12390.000 TEMP(K) = 294.89 PRESS = -126.5 Etot = -37895.7550 EKtot = 6067.1606 EPtot = -43962.9156 BOND = 135.2818 ANGLE = 291.5949 DIHED = 447.2444 1-4 NB = 109.5064 1-4 EEL = -1363.8790 VDWAALS = 5245.0112 EELEC = -48827.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2849.7312 VIRIAL = 3125.1749 VOLUME = 100808.5321 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 6130000 TIME(PS) = 12410.000 TEMP(K) = 297.61 PRESS = 137.1 Etot = -37941.5653 EKtot = 6123.2183 EPtot = -44064.7836 BOND = 140.4403 ANGLE = 241.3108 DIHED = 451.0034 1-4 NB = 118.9708 1-4 EEL = -1353.3262 VDWAALS = 5545.2453 EELEC = -49208.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.3394 VIRIAL = 2592.9534 VOLUME = 100800.7660 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 6140000 TIME(PS) = 12430.000 TEMP(K) = 300.88 PRESS = 329.9 Etot = -37810.7648 EKtot = 6190.3369 EPtot = -44001.1017 BOND = 141.4219 ANGLE = 245.2512 DIHED = 446.7839 1-4 NB = 114.6871 1-4 EEL = -1360.2013 VDWAALS = 5497.4303 EELEC = -49086.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.7390 VIRIAL = 2180.6548 VOLUME = 100681.4279 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 6150000 TIME(PS) = 12450.000 TEMP(K) = 297.02 PRESS = 233.7 Etot = -38045.9898 EKtot = 6111.0820 EPtot = -44157.0718 BOND = 130.3790 ANGLE = 242.4705 DIHED = 456.6239 1-4 NB = 117.4442 1-4 EEL = -1356.5994 VDWAALS = 5493.6526 EELEC = -49241.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.5192 VIRIAL = 2352.9836 VOLUME = 100784.7840 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 6160000 TIME(PS) = 12470.000 TEMP(K) = 294.18 PRESS = 211.6 Etot = -37856.1097 EKtot = 6052.6489 EPtot = -43908.7587 BOND = 121.4933 ANGLE = 252.1072 DIHED = 453.8417 1-4 NB = 113.3651 1-4 EEL = -1379.7633 VDWAALS = 5423.0225 EELEC = -48892.8252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2872.6721 VIRIAL = 2411.9680 VOLUME = 100846.6697 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 6170000 TIME(PS) = 12490.000 TEMP(K) = 299.10 PRESS = -262.8 Etot = -37906.1591 EKtot = 6153.8140 EPtot = -44059.9731 BOND = 100.8659 ANGLE = 250.7967 DIHED = 463.5754 1-4 NB = 121.0687 1-4 EEL = -1332.8288 VDWAALS = 5397.7579 EELEC = -49061.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2882.3391 VIRIAL = 3452.1790 VOLUME = 100414.4164 Density = 1.0453 ------------------------------------------------------------------------------ NSTEP = 6180000 TIME(PS) = 12510.000 TEMP(K) = 301.45 PRESS = 253.9 Etot = -37755.6539 EKtot = 6202.1602 EPtot = -43957.8141 BOND = 148.6490 ANGLE = 245.7928 DIHED = 458.1751 1-4 NB = 118.7176 1-4 EEL = -1352.5012 VDWAALS = 5488.5064 EELEC = -49065.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.5988 VIRIAL = 2333.6699 VOLUME = 100865.9455 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 6190000 TIME(PS) = 12530.000 TEMP(K) = 299.34 PRESS = -183.7 Etot = -37884.7817 EKtot = 6158.8354 EPtot = -44043.6171 BOND = 124.9030 ANGLE = 280.4882 DIHED = 449.8820 1-4 NB = 112.6528 1-4 EEL = -1363.3240 VDWAALS = 5346.9107 EELEC = -48995.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2948.3183 VIRIAL = 3346.7660 VOLUME = 100474.2672 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 6200000 TIME(PS) = 12550.000 TEMP(K) = 299.98 PRESS = -284.0 Etot = -37915.5605 EKtot = 6171.9370 EPtot = -44087.4975 BOND = 129.7788 ANGLE = 272.7904 DIHED = 451.2937 1-4 NB = 115.5736 1-4 EEL = -1363.1428 VDWAALS = 5366.5694 EELEC = -49060.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.3547 VIRIAL = 3515.6479 VOLUME = 100512.5583 Density = 1.0443 ------------------------------------------------------------------------------ NSTEP = 6210000 TIME(PS) = 12570.000 TEMP(K) = 303.49 PRESS = -197.9 Etot = -37883.6202 EKtot = 6244.0308 EPtot = -44127.6509 BOND = 129.0615 ANGLE = 285.5395 DIHED = 448.4978 1-4 NB = 113.6957 1-4 EEL = -1352.3459 VDWAALS = 5359.4117 EELEC = -49111.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.5896 VIRIAL = 3399.1676 VOLUME = 100544.5042 Density = 1.0439 ------------------------------------------------------------------------------ NSTEP = 6220000 TIME(PS) = 12590.000 TEMP(K) = 301.48 PRESS = -331.0 Etot = -38093.8043 EKtot = 6202.6797 EPtot = -44296.4840 BOND = 119.8914 ANGLE = 250.7837 DIHED = 460.4355 1-4 NB = 116.6765 1-4 EEL = -1354.4831 VDWAALS = 5387.3517 EELEC = -49277.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.8661 VIRIAL = 3678.3209 VOLUME = 100518.3264 Density = 1.0442 ------------------------------------------------------------------------------ NSTEP = 6230000 TIME(PS) = 12610.000 TEMP(K) = 303.56 PRESS = 82.0 Etot = -37823.1760 EKtot = 6245.6504 EPtot = -44068.8264 BOND = 117.3416 ANGLE = 264.1181 DIHED = 470.0979 1-4 NB = 112.9833 1-4 EEL = -1337.1429 VDWAALS = 5563.4340 EELEC = -49259.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.3125 VIRIAL = 2750.5022 VOLUME = 101036.5611 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 6240000 TIME(PS) = 12630.000 TEMP(K) = 300.51 PRESS = -67.8 Etot = -37854.6922 EKtot = 6182.8735 EPtot = -44037.5658 BOND = 124.7225 ANGLE = 233.7557 DIHED = 445.1710 1-4 NB = 115.6110 1-4 EEL = -1345.2026 VDWAALS = 5392.8938 EELEC = -49004.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.4775 VIRIAL = 3092.7372 VOLUME = 100553.2808 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 6250000 TIME(PS) = 12650.000 TEMP(K) = 299.92 PRESS = -75.7 Etot = -37904.5169 EKtot = 6170.6465 EPtot = -44075.1634 BOND = 134.3527 ANGLE = 286.9762 DIHED = 434.4022 1-4 NB = 115.9044 1-4 EEL = -1354.1992 VDWAALS = 5420.5259 EELEC = -49113.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.9198 VIRIAL = 3074.9201 VOLUME = 101009.9514 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 6260000 TIME(PS) = 12670.000 TEMP(K) = 298.62 PRESS = -9.1 Etot = -37886.1389 EKtot = 6143.8618 EPtot = -44030.0007 BOND = 131.5408 ANGLE = 261.0526 DIHED = 449.0740 1-4 NB = 119.4529 1-4 EEL = -1330.7643 VDWAALS = 5297.8525 EELEC = -48958.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2850.8160 VIRIAL = 2870.6343 VOLUME = 100434.6364 Density = 1.0451 ------------------------------------------------------------------------------ NSTEP = 6270000 TIME(PS) = 12690.000 TEMP(K) = 297.74 PRESS = -93.8 Etot = -37870.1278 EKtot = 6125.8755 EPtot = -43996.0033 BOND = 127.2416 ANGLE = 265.4837 DIHED = 447.1171 1-4 NB = 115.1758 1-4 EEL = -1335.4013 VDWAALS = 5331.9871 EELEC = -48947.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.0150 VIRIAL = 3067.8680 VOLUME = 100649.7673 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 6280000 TIME(PS) = 12710.000 TEMP(K) = 297.07 PRESS = -310.0 Etot = -37921.6905 EKtot = 6112.0103 EPtot = -44033.7008 BOND = 130.4667 ANGLE = 268.6693 DIHED = 441.8775 1-4 NB = 115.6389 1-4 EEL = -1323.0218 VDWAALS = 5403.5254 EELEC = -49070.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2853.9489 VIRIAL = 3530.7257 VOLUME = 101102.2992 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 6290000 TIME(PS) = 12730.000 TEMP(K) = 299.01 PRESS = -11.1 Etot = -38019.9180 EKtot = 6151.8989 EPtot = -44171.8169 BOND = 120.9084 ANGLE = 237.6934 DIHED = 450.7657 1-4 NB = 121.7202 1-4 EEL = -1336.0343 VDWAALS = 5471.4661 EELEC = -49238.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.7824 VIRIAL = 2972.0984 VOLUME = 101060.7291 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 6300000 TIME(PS) = 12750.000 TEMP(K) = 299.54 PRESS = -99.6 Etot = -37833.3979 EKtot = 6162.8950 EPtot = -43996.2929 BOND = 144.5817 ANGLE = 261.0570 DIHED = 447.9673 1-4 NB = 113.2418 1-4 EEL = -1342.2166 VDWAALS = 5361.3184 EELEC = -48982.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.8635 VIRIAL = 3142.0544 VOLUME = 101027.4113 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 6310000 TIME(PS) = 12770.000 TEMP(K) = 300.34 PRESS = 209.2 Etot = -37812.6661 EKtot = 6179.3413 EPtot = -43992.0074 BOND = 120.9140 ANGLE = 265.9878 DIHED = 432.7406 1-4 NB = 119.2660 1-4 EEL = -1343.3489 VDWAALS = 5527.2784 EELEC = -49114.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2961.4563 VIRIAL = 2503.3903 VOLUME = 101410.4162 Density = 1.0350 ------------------------------------------------------------------------------ NSTEP = 6320000 TIME(PS) = 12790.000 TEMP(K) = 302.13 PRESS = -258.6 Etot = -37843.0082 EKtot = 6216.1108 EPtot = -44059.1191 BOND = 134.9398 ANGLE = 257.9902 DIHED = 447.5779 1-4 NB = 113.5468 1-4 EEL = -1349.4905 VDWAALS = 5244.4709 EELEC = -48908.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.7428 VIRIAL = 3449.7433 VOLUME = 100659.9661 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 6330000 TIME(PS) = 12810.000 TEMP(K) = 304.06 PRESS = -59.6 Etot = -37829.8905 EKtot = 6255.8691 EPtot = -44085.7597 BOND = 140.8628 ANGLE = 281.9119 DIHED = 453.4529 1-4 NB = 108.8104 1-4 EEL = -1368.8767 VDWAALS = 5286.4888 EELEC = -48988.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.3823 VIRIAL = 3069.2320 VOLUME = 100937.0860 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 6340000 TIME(PS) = 12830.000 TEMP(K) = 300.47 PRESS = -270.3 Etot = -37785.8426 EKtot = 6181.9482 EPtot = -43967.7908 BOND = 114.0709 ANGLE = 294.6454 DIHED = 464.6425 1-4 NB = 116.1645 1-4 EEL = -1341.5109 VDWAALS = 5192.7528 EELEC = -48808.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.2989 VIRIAL = 3524.4772 VOLUME = 100610.2177 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 6350000 TIME(PS) = 12850.000 TEMP(K) = 300.43 PRESS = 11.7 Etot = -37796.4049 EKtot = 6181.1616 EPtot = -43977.5665 BOND = 119.7173 ANGLE = 250.9275 DIHED = 445.6180 1-4 NB = 119.2639 1-4 EEL = -1342.0050 VDWAALS = 5382.6315 EELEC = -48953.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2857.9732 VIRIAL = 2832.6117 VOLUME = 100578.3070 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 6360000 TIME(PS) = 12870.000 TEMP(K) = 299.49 PRESS = 332.7 Etot = -37776.3783 EKtot = 6161.8257 EPtot = -43938.2039 BOND = 140.2875 ANGLE = 261.4246 DIHED = 455.4326 1-4 NB = 117.0901 1-4 EEL = -1346.0910 VDWAALS = 5474.8040 EELEC = -49041.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.4609 VIRIAL = 2181.3704 VOLUME = 100652.4196 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 6370000 TIME(PS) = 12890.000 TEMP(K) = 304.61 PRESS = 3.8 Etot = -37790.6971 EKtot = 6267.1216 EPtot = -44057.8187 BOND = 117.2037 ANGLE = 259.4509 DIHED = 435.9614 1-4 NB = 118.7874 1-4 EEL = -1334.9604 VDWAALS = 5363.3948 EELEC = -49017.6564 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.8442 VIRIAL = 2970.6447 VOLUME = 101110.0850 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 6380000 TIME(PS) = 12910.000 TEMP(K) = 299.04 PRESS = -61.7 Etot = -37880.9952 EKtot = 6152.5859 EPtot = -44033.5811 BOND = 137.9823 ANGLE = 268.6174 DIHED = 444.8888 1-4 NB = 120.4486 1-4 EEL = -1347.1970 VDWAALS = 5363.9383 EELEC = -49022.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.4556 VIRIAL = 3045.7387 VOLUME = 100799.9152 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 6390000 TIME(PS) = 12930.000 TEMP(K) = 299.60 PRESS = 292.0 Etot = -37832.4336 EKtot = 6164.1152 EPtot = -43996.5488 BOND = 130.9375 ANGLE = 263.5610 DIHED = 466.1993 1-4 NB = 112.9367 1-4 EEL = -1368.1318 VDWAALS = 5526.7343 EELEC = -49128.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.3431 VIRIAL = 2269.3349 VOLUME = 101039.2542 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 6400000 TIME(PS) = 12950.000 TEMP(K) = 305.51 PRESS = 173.6 Etot = -37882.2640 EKtot = 6285.6064 EPtot = -44167.8704 BOND = 135.8104 ANGLE = 255.0262 DIHED = 447.1307 1-4 NB = 116.9213 1-4 EEL = -1365.5901 VDWAALS = 5428.6726 EELEC = -49185.8415 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2970.1963 VIRIAL = 2593.1371 VOLUME = 100606.5382 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 6410000 TIME(PS) = 12970.000 TEMP(K) = 295.76 PRESS = 138.3 Etot = -38044.4945 EKtot = 6085.0835 EPtot = -44129.5780 BOND = 131.1678 ANGLE = 240.5114 DIHED = 450.4433 1-4 NB = 120.2660 1-4 EEL = -1342.9086 VDWAALS = 5513.9450 EELEC = -49243.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2822.6727 VIRIAL = 2522.0499 VOLUME = 100710.2504 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 6420000 TIME(PS) = 12990.000 TEMP(K) = 301.76 PRESS = -152.6 Etot = -37885.3091 EKtot = 6208.4873 EPtot = -44093.7964 BOND = 117.9244 ANGLE = 244.5000 DIHED = 448.0013 1-4 NB = 120.0864 1-4 EEL = -1334.6523 VDWAALS = 5372.0461 EELEC = -49061.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.4158 VIRIAL = 3241.2176 VOLUME = 100733.8798 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 6430000 TIME(PS) = 13010.000 TEMP(K) = 297.25 PRESS = 380.7 Etot = -37763.0326 EKtot = 6115.8174 EPtot = -43878.8500 BOND = 138.5216 ANGLE = 264.1131 DIHED = 457.2943 1-4 NB = 122.1937 1-4 EEL = -1353.4324 VDWAALS = 5519.8024 EELEC = -49027.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.6970 VIRIAL = 2026.0949 VOLUME = 101546.5607 Density = 1.0336 ------------------------------------------------------------------------------ NSTEP = 6440000 TIME(PS) = 13030.000 TEMP(K) = 298.88 PRESS = -129.2 Etot = -37932.5913 EKtot = 6149.3369 EPtot = -44081.9282 BOND = 119.9488 ANGLE = 284.5014 DIHED = 445.2764 1-4 NB = 113.1397 1-4 EEL = -1360.7009 VDWAALS = 5346.6306 EELEC = -49030.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.0078 VIRIAL = 3245.6819 VOLUME = 100616.5670 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 6450000 TIME(PS) = 13050.000 TEMP(K) = 294.63 PRESS = -87.7 Etot = -37990.0319 EKtot = 6061.9194 EPtot = -44051.9514 BOND = 121.3554 ANGLE = 271.3283 DIHED = 453.1761 1-4 NB = 114.6478 1-4 EEL = -1364.1864 VDWAALS = 5340.1646 EELEC = -48988.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2872.4726 VIRIAL = 3063.2576 VOLUME = 100722.2981 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 6460000 TIME(PS) = 13070.000 TEMP(K) = 304.64 PRESS = -113.9 Etot = -37756.5815 EKtot = 6267.8506 EPtot = -44024.4321 BOND = 115.8660 ANGLE = 261.3428 DIHED = 452.1080 1-4 NB = 114.1907 1-4 EEL = -1339.0996 VDWAALS = 5362.6014 EELEC = -48991.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2994.8003 VIRIAL = 3244.3680 VOLUME = 101483.0616 Density = 1.0343 ------------------------------------------------------------------------------ NSTEP = 6470000 TIME(PS) = 13090.000 TEMP(K) = 295.72 PRESS = -347.4 Etot = -38034.2979 EKtot = 6084.2173 EPtot = -44118.5152 BOND = 125.7128 ANGLE = 275.2286 DIHED = 462.7628 1-4 NB = 117.3551 1-4 EEL = -1352.0667 VDWAALS = 5379.9014 EELEC = -49127.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2838.0703 VIRIAL = 3595.3352 VOLUME = 100947.6363 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 6480000 TIME(PS) = 13110.000 TEMP(K) = 299.61 PRESS = 34.1 Etot = -37730.2149 EKtot = 6164.3408 EPtot = -43894.5557 BOND = 133.4041 ANGLE = 285.2223 DIHED = 458.0316 1-4 NB = 115.3794 1-4 EEL = -1361.3193 VDWAALS = 5438.5385 EELEC = -48963.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.8356 VIRIAL = 2871.0893 VOLUME = 101413.7743 Density = 1.0350 ------------------------------------------------------------------------------ NSTEP = 6490000 TIME(PS) = 13130.000 TEMP(K) = 301.28 PRESS = -223.9 Etot = -37883.8777 EKtot = 6198.6240 EPtot = -44082.5017 BOND = 116.1821 ANGLE = 250.4603 DIHED = 456.2006 1-4 NB = 118.6298 1-4 EEL = -1352.7833 VDWAALS = 5288.8843 EELEC = -48960.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.9808 VIRIAL = 3442.9343 VOLUME = 100542.4853 Density = 1.0439 ------------------------------------------------------------------------------ NSTEP = 6500000 TIME(PS) = 13150.000 TEMP(K) = 301.57 PRESS = -41.5 Etot = -37731.6118 EKtot = 6204.6904 EPtot = -43936.3022 BOND = 141.7341 ANGLE = 250.1813 DIHED = 449.1124 1-4 NB = 111.6491 1-4 EEL = -1356.6069 VDWAALS = 5437.5798 EELEC = -48969.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.6355 VIRIAL = 3028.1386 VOLUME = 101073.7230 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 6510000 TIME(PS) = 13170.000 TEMP(K) = 295.61 PRESS = 70.8 Etot = -37984.9787 EKtot = 6081.9404 EPtot = -44066.9191 BOND = 139.9161 ANGLE = 248.6835 DIHED = 452.8303 1-4 NB = 124.2866 1-4 EEL = -1350.0605 VDWAALS = 5430.0909 EELEC = -49112.6660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.4045 VIRIAL = 2743.2396 VOLUME = 100835.3440 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 6520000 TIME(PS) = 13190.000 TEMP(K) = 299.03 PRESS = 16.8 Etot = -37958.5620 EKtot = 6152.3286 EPtot = -44110.8906 BOND = 134.8348 ANGLE = 268.6257 DIHED = 447.0564 1-4 NB = 113.8886 1-4 EEL = -1336.6258 VDWAALS = 5509.5111 EELEC = -49248.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2846.2011 VIRIAL = 2809.5482 VOLUME = 101177.9874 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 6530000 TIME(PS) = 13210.000 TEMP(K) = 298.86 PRESS = -169.5 Etot = -37787.8620 EKtot = 6148.8379 EPtot = -43936.6999 BOND = 137.0473 ANGLE = 260.8133 DIHED = 448.0368 1-4 NB = 114.6671 1-4 EEL = -1362.3111 VDWAALS = 5388.2915 EELEC = -48923.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.8963 VIRIAL = 3315.6787 VOLUME = 101290.6029 Density = 1.0362 ------------------------------------------------------------------------------ NSTEP = 6540000 TIME(PS) = 13230.000 TEMP(K) = 303.07 PRESS = -16.4 Etot = -37754.8032 EKtot = 6235.5737 EPtot = -43990.3769 BOND = 140.3906 ANGLE = 258.5658 DIHED = 449.9853 1-4 NB = 128.1393 1-4 EEL = -1369.0947 VDWAALS = 5349.8034 EELEC = -48948.1667 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.6654 VIRIAL = 2986.2295 VOLUME = 100608.2590 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 6550000 TIME(PS) = 13250.000 TEMP(K) = 297.11 PRESS = 200.4 Etot = -37944.7068 EKtot = 6112.8486 EPtot = -44057.5554 BOND = 117.3969 ANGLE = 253.2016 DIHED = 434.6817 1-4 NB = 121.5398 1-4 EEL = -1346.4732 VDWAALS = 5515.8578 EELEC = -49153.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.6010 VIRIAL = 2502.1211 VOLUME = 101127.0443 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 6560000 TIME(PS) = 13270.000 TEMP(K) = 304.33 PRESS = 226.7 Etot = -37799.4271 EKtot = 6261.4883 EPtot = -44060.9154 BOND = 141.6239 ANGLE = 270.3240 DIHED = 434.5208 1-4 NB = 122.8847 1-4 EEL = -1350.8523 VDWAALS = 5491.5265 EELEC = -49170.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.7881 VIRIAL = 2429.5988 VOLUME = 100755.6790 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 6570000 TIME(PS) = 13290.000 TEMP(K) = 298.05 PRESS = -64.1 Etot = -38045.5221 EKtot = 6132.2930 EPtot = -44177.8151 BOND = 125.4051 ANGLE = 256.7709 DIHED = 469.3243 1-4 NB = 113.7858 1-4 EEL = -1355.9555 VDWAALS = 5444.8640 EELEC = -49232.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.7938 VIRIAL = 3018.1779 VOLUME = 100681.0556 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 6580000 TIME(PS) = 13310.000 TEMP(K) = 301.22 PRESS = 167.5 Etot = -37729.0109 EKtot = 6197.4648 EPtot = -43926.4757 BOND = 135.7765 ANGLE = 265.1385 DIHED = 442.5726 1-4 NB = 116.4359 1-4 EEL = -1336.4980 VDWAALS = 5403.8043 EELEC = -48953.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2968.1674 VIRIAL = 2603.0289 VOLUME = 100987.5025 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 6590000 TIME(PS) = 13330.000 TEMP(K) = 302.17 PRESS = -433.4 Etot = -37789.5498 EKtot = 6216.9722 EPtot = -44006.5220 BOND = 130.0845 ANGLE = 251.5889 DIHED = 437.2095 1-4 NB = 116.0905 1-4 EEL = -1360.1815 VDWAALS = 5227.7317 EELEC = -48809.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.6403 VIRIAL = 3836.2519 VOLUME = 101054.7682 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 6600000 TIME(PS) = 13350.000 TEMP(K) = 300.40 PRESS = 55.0 Etot = -37750.2353 EKtot = 6180.5249 EPtot = -43930.7602 BOND = 148.7128 ANGLE = 287.3773 DIHED = 449.5576 1-4 NB = 119.0915 1-4 EEL = -1377.7407 VDWAALS = 5354.9080 EELEC = -48912.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.7047 VIRIAL = 2799.0066 VOLUME = 100805.5757 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 6610000 TIME(PS) = 13370.000 TEMP(K) = 299.33 PRESS = -408.3 Etot = -37973.2324 EKtot = 6158.4497 EPtot = -44131.6821 BOND = 134.9066 ANGLE = 256.2404 DIHED = 442.4200 1-4 NB = 117.2200 1-4 EEL = -1361.7506 VDWAALS = 5314.8790 EELEC = -49035.5975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.5571 VIRIAL = 3827.2924 VOLUME = 100472.3636 Density = 1.0447 ------------------------------------------------------------------------------ NSTEP = 6620000 TIME(PS) = 13390.000 TEMP(K) = 298.78 PRESS = 32.7 Etot = -37833.9206 EKtot = 6147.2451 EPtot = -43981.1657 BOND = 142.5120 ANGLE = 281.1702 DIHED = 436.9662 1-4 NB = 113.6935 1-4 EEL = -1346.4222 VDWAALS = 5391.5712 EELEC = -49000.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.3718 VIRIAL = 2828.1923 VOLUME = 100902.2325 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 6630000 TIME(PS) = 13410.000 TEMP(K) = 297.66 PRESS = 184.0 Etot = -37904.0406 EKtot = 6124.1372 EPtot = -44028.1778 BOND = 132.6419 ANGLE = 280.7008 DIHED = 438.1392 1-4 NB = 111.7208 1-4 EEL = -1334.0414 VDWAALS = 5366.2328 EELEC = -49023.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.2243 VIRIAL = 2510.0305 VOLUME = 100489.3080 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 6640000 TIME(PS) = 13430.000 TEMP(K) = 301.54 PRESS = -237.7 Etot = -37889.7597 EKtot = 6203.9570 EPtot = -44093.7167 BOND = 128.0613 ANGLE = 265.5677 DIHED = 446.4383 1-4 NB = 122.1318 1-4 EEL = -1351.8581 VDWAALS = 5340.5619 EELEC = -49044.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.7135 VIRIAL = 3418.3313 VOLUME = 100837.7733 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 6650000 TIME(PS) = 13450.000 TEMP(K) = 298.24 PRESS = -64.6 Etot = -37791.1868 EKtot = 6136.0176 EPtot = -43927.2044 BOND = 143.8663 ANGLE = 278.8892 DIHED = 443.7182 1-4 NB = 120.1043 1-4 EEL = -1356.5022 VDWAALS = 5301.6227 EELEC = -48858.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.6096 VIRIAL = 3073.5491 VOLUME = 100290.1807 Density = 1.0466 ------------------------------------------------------------------------------ NSTEP = 6660000 TIME(PS) = 13470.000 TEMP(K) = 298.32 PRESS = -191.5 Etot = -38015.5131 EKtot = 6137.7974 EPtot = -44153.3105 BOND = 128.0270 ANGLE = 276.8513 DIHED = 453.8882 1-4 NB = 128.9009 1-4 EEL = -1350.9553 VDWAALS = 5384.9899 EELEC = -49175.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.9349 VIRIAL = 3349.2002 VOLUME = 100891.5202 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 6670000 TIME(PS) = 13490.000 TEMP(K) = 295.92 PRESS = 161.8 Etot = -38101.7163 EKtot = 6088.3877 EPtot = -44190.1040 BOND = 126.5644 ANGLE = 262.2786 DIHED = 436.9106 1-4 NB = 113.9695 1-4 EEL = -1332.3453 VDWAALS = 5484.1041 EELEC = -49281.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2840.6321 VIRIAL = 2487.8284 VOLUME = 100964.3307 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 6680000 TIME(PS) = 13510.000 TEMP(K) = 295.73 PRESS = -92.6 Etot = -38014.1222 EKtot = 6084.4146 EPtot = -44098.5368 BOND = 132.7502 ANGLE = 262.8854 DIHED = 446.8119 1-4 NB = 124.8392 1-4 EEL = -1346.6365 VDWAALS = 5405.2871 EELEC = -49124.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2859.5537 VIRIAL = 3062.0265 VOLUME = 101263.7496 Density = 1.0365 ------------------------------------------------------------------------------ NSTEP = 6690000 TIME(PS) = 13530.000 TEMP(K) = 293.51 PRESS = -2.3 Etot = -37972.7450 EKtot = 6038.7461 EPtot = -44011.4911 BOND = 141.7284 ANGLE = 258.8265 DIHED = 447.3410 1-4 NB = 120.5467 1-4 EEL = -1362.9855 VDWAALS = 5412.7804 EELEC = -49029.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.8247 VIRIAL = 2860.8285 VOLUME = 100808.3646 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 6700000 TIME(PS) = 13550.000 TEMP(K) = 303.01 PRESS = 511.0 Etot = -37692.6813 EKtot = 6234.3071 EPtot = -43926.9885 BOND = 125.9676 ANGLE = 266.7925 DIHED = 443.7922 1-4 NB = 117.7990 1-4 EEL = -1351.6598 VDWAALS = 5640.8202 EELEC = -49170.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.7584 VIRIAL = 1845.8662 VOLUME = 100968.4755 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 6710000 TIME(PS) = 13570.000 TEMP(K) = 296.36 PRESS = -43.0 Etot = -37962.4289 EKtot = 6097.3960 EPtot = -44059.8249 BOND = 136.5056 ANGLE = 252.8819 DIHED = 454.7099 1-4 NB = 114.9012 1-4 EEL = -1356.4957 VDWAALS = 5420.0835 EELEC = -49082.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2830.1391 VIRIAL = 2923.9489 VOLUME = 101029.0419 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 6720000 TIME(PS) = 13590.000 TEMP(K) = 298.76 PRESS = 103.9 Etot = -37907.0204 EKtot = 6146.8882 EPtot = -44053.9086 BOND = 135.7723 ANGLE = 265.6794 DIHED = 445.8649 1-4 NB = 117.7705 1-4 EEL = -1344.9071 VDWAALS = 5477.5591 EELEC = -49151.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.1082 VIRIAL = 2697.8514 VOLUME = 100845.2916 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 6730000 TIME(PS) = 13610.000 TEMP(K) = 297.72 PRESS = 306.4 Etot = -37883.0883 EKtot = 6125.3228 EPtot = -44008.4111 BOND = 133.6894 ANGLE = 261.8612 DIHED = 452.4835 1-4 NB = 120.0029 1-4 EEL = -1369.9418 VDWAALS = 5431.1133 EELEC = -49037.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2896.7933 VIRIAL = 2229.2610 VOLUME = 100892.6689 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 6740000 TIME(PS) = 13630.000 TEMP(K) = 300.24 PRESS = 66.7 Etot = -37955.4773 EKtot = 6177.2271 EPtot = -44132.7043 BOND = 129.7169 ANGLE = 249.6721 DIHED = 445.0452 1-4 NB = 115.2668 1-4 EEL = -1355.1279 VDWAALS = 5456.0099 EELEC = -49173.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.3240 VIRIAL = 2763.9063 VOLUME = 101019.1187 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 6750000 TIME(PS) = 13650.000 TEMP(K) = 299.81 PRESS = 313.4 Etot = -37795.3170 EKtot = 6168.3833 EPtot = -43963.7003 BOND = 131.5907 ANGLE = 269.6194 DIHED = 451.9942 1-4 NB = 116.4703 1-4 EEL = -1347.1171 VDWAALS = 5492.6709 EELEC = -49078.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.5692 VIRIAL = 2250.0596 VOLUME = 101171.2580 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 6760000 TIME(PS) = 13670.000 TEMP(K) = 301.84 PRESS = 406.0 Etot = -37991.3884 EKtot = 6210.2349 EPtot = -44201.6233 BOND = 140.2316 ANGLE = 262.0231 DIHED = 445.9451 1-4 NB = 114.2916 1-4 EEL = -1353.3023 VDWAALS = 5700.2855 EELEC = -49511.0979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.8550 VIRIAL = 2045.4510 VOLUME = 101680.4164 Density = 1.0323 ------------------------------------------------------------------------------ NSTEP = 6770000 TIME(PS) = 13690.000 TEMP(K) = 297.89 PRESS = 249.3 Etot = -37897.8508 EKtot = 6128.8550 EPtot = -44026.7058 BOND = 112.3392 ANGLE = 252.2818 DIHED = 453.3813 1-4 NB = 122.2974 1-4 EEL = -1346.9167 VDWAALS = 5509.7332 EELEC = -49129.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.3402 VIRIAL = 2342.4867 VOLUME = 100850.9621 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 6780000 TIME(PS) = 13710.000 TEMP(K) = 295.77 PRESS = 26.3 Etot = -38078.6522 EKtot = 6085.2744 EPtot = -44163.9266 BOND = 121.6726 ANGLE = 257.9818 DIHED = 444.8854 1-4 NB = 125.4268 1-4 EEL = -1354.0407 VDWAALS = 5485.1884 EELEC = -49245.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.7457 VIRIAL = 2846.5400 VOLUME = 100858.8823 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 6790000 TIME(PS) = 13730.000 TEMP(K) = 300.59 PRESS = 394.4 Etot = -37914.9571 EKtot = 6184.5435 EPtot = -44099.5005 BOND = 110.1642 ANGLE = 274.8501 DIHED = 448.6274 1-4 NB = 120.9497 1-4 EEL = -1338.2735 VDWAALS = 5651.1509 EELEC = -49366.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.3976 VIRIAL = 2023.7289 VOLUME = 101077.3828 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 6800000 TIME(PS) = 13750.000 TEMP(K) = 301.53 PRESS = 697.0 Etot = -37923.2901 EKtot = 6203.7188 EPtot = -44127.0088 BOND = 134.4192 ANGLE = 256.4846 DIHED = 452.4203 1-4 NB = 114.0706 1-4 EEL = -1360.1984 VDWAALS = 5684.5490 EELEC = -49408.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2974.1560 VIRIAL = 1454.7541 VOLUME = 100957.5572 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 6810000 TIME(PS) = 13770.000 TEMP(K) = 299.83 PRESS = -33.2 Etot = -38040.3126 EKtot = 6168.9067 EPtot = -44209.2193 BOND = 132.6227 ANGLE = 249.6265 DIHED = 454.6369 1-4 NB = 118.1543 1-4 EEL = -1366.6651 VDWAALS = 5402.2485 EELEC = -49199.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.6982 VIRIAL = 2973.8651 VOLUME = 100602.4864 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 6820000 TIME(PS) = 13790.000 TEMP(K) = 298.55 PRESS = 9.7 Etot = -38093.7750 EKtot = 6142.3926 EPtot = -44236.1676 BOND = 119.5783 ANGLE = 260.9691 DIHED = 444.0494 1-4 NB = 117.2448 1-4 EEL = -1346.4036 VDWAALS = 5512.0307 EELEC = -49343.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.6824 VIRIAL = 2837.5486 VOLUME = 100956.5321 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 6830000 TIME(PS) = 13810.000 TEMP(K) = 298.17 PRESS = 483.2 Etot = -37923.5590 EKtot = 6134.6870 EPtot = -44058.2460 BOND = 121.5289 ANGLE = 261.3465 DIHED = 441.4054 1-4 NB = 119.1530 1-4 EEL = -1361.1034 VDWAALS = 5651.7178 EELEC = -49292.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.4797 VIRIAL = 1837.0878 VOLUME = 101168.7382 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 6840000 TIME(PS) = 13830.000 TEMP(K) = 298.72 PRESS = 325.3 Etot = -38030.8653 EKtot = 6146.0684 EPtot = -44176.9336 BOND = 131.0382 ANGLE = 251.7374 DIHED = 459.9831 1-4 NB = 114.8593 1-4 EEL = -1349.1180 VDWAALS = 5518.6827 EELEC = -49304.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.3476 VIRIAL = 2192.2219 VOLUME = 100820.9757 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 6850000 TIME(PS) = 13850.000 TEMP(K) = 298.18 PRESS = -91.0 Etot = -37899.6385 EKtot = 6134.9692 EPtot = -44034.6077 BOND = 122.5959 ANGLE = 251.0009 DIHED = 438.6268 1-4 NB = 119.2112 1-4 EEL = -1359.3072 VDWAALS = 5382.9560 EELEC = -48989.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2870.8299 VIRIAL = 3068.1872 VOLUME = 100462.7796 Density = 1.0448 ------------------------------------------------------------------------------ NSTEP = 6860000 TIME(PS) = 13870.000 TEMP(K) = 297.64 PRESS = -11.9 Etot = -37840.4738 EKtot = 6123.8140 EPtot = -43964.2878 BOND = 132.4888 ANGLE = 256.0576 DIHED = 451.0469 1-4 NB = 127.9970 1-4 EEL = -1353.1424 VDWAALS = 5400.5111 EELEC = -48979.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.4041 VIRIAL = 2939.2988 VOLUME = 100819.6325 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 6870000 TIME(PS) = 13890.000 TEMP(K) = 298.65 PRESS = 53.7 Etot = -37826.8177 EKtot = 6144.5898 EPtot = -43971.4075 BOND = 132.2841 ANGLE = 285.3885 DIHED = 445.3238 1-4 NB = 120.6875 1-4 EEL = -1357.0677 VDWAALS = 5450.6117 EELEC = -49048.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.0941 VIRIAL = 2793.1121 VOLUME = 100934.4184 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 6880000 TIME(PS) = 13910.000 TEMP(K) = 299.56 PRESS = 196.1 Etot = -37958.0250 EKtot = 6163.1616 EPtot = -44121.1867 BOND = 140.1927 ANGLE = 282.4907 DIHED = 458.4735 1-4 NB = 114.8204 1-4 EEL = -1380.4685 VDWAALS = 5538.0230 EELEC = -49274.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.5522 VIRIAL = 2475.8665 VOLUME = 100516.2064 Density = 1.0442 ------------------------------------------------------------------------------ NSTEP = 6890000 TIME(PS) = 13930.000 TEMP(K) = 299.61 PRESS = -136.9 Etot = -37925.1288 EKtot = 6164.2920 EPtot = -44089.4208 BOND = 150.8058 ANGLE = 255.9062 DIHED = 455.8431 1-4 NB = 111.3319 1-4 EEL = -1345.6990 VDWAALS = 5365.3478 EELEC = -49082.9566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.3259 VIRIAL = 3197.8690 VOLUME = 100686.7624 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 6900000 TIME(PS) = 13950.000 TEMP(K) = 301.56 PRESS = -113.1 Etot = -37962.1742 EKtot = 6204.3970 EPtot = -44166.5711 BOND = 149.7743 ANGLE = 252.9201 DIHED = 439.3935 1-4 NB = 117.4285 1-4 EEL = -1360.4443 VDWAALS = 5410.7327 EELEC = -49176.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.3431 VIRIAL = 3150.3912 VOLUME = 100797.3161 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 6910000 TIME(PS) = 13970.000 TEMP(K) = 295.96 PRESS = -83.0 Etot = -38050.6238 EKtot = 6089.2754 EPtot = -44139.8992 BOND = 116.1341 ANGLE = 281.4019 DIHED = 439.6628 1-4 NB = 115.6876 1-4 EEL = -1351.3056 VDWAALS = 5498.0115 EELEC = -49239.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.0283 VIRIAL = 3074.9816 VOLUME = 101022.8253 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 6920000 TIME(PS) = 13990.000 TEMP(K) = 295.09 PRESS = 173.6 Etot = -37893.6422 EKtot = 6071.3130 EPtot = -43964.9551 BOND = 130.5951 ANGLE = 272.2448 DIHED = 442.7671 1-4 NB = 112.7440 1-4 EEL = -1365.6807 VDWAALS = 5464.7860 EELEC = -49022.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.4618 VIRIAL = 2476.5320 VOLUME = 101110.0526 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 6930000 TIME(PS) = 14010.000 TEMP(K) = 301.31 PRESS = 283.6 Etot = -37708.1171 EKtot = 6199.3618 EPtot = -43907.4789 BOND = 143.3540 ANGLE = 264.5140 DIHED = 452.5233 1-4 NB = 113.3228 1-4 EEL = -1392.8487 VDWAALS = 5510.7745 EELEC = -48999.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2963.8278 VIRIAL = 2345.7842 VOLUME = 100938.6478 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 6940000 TIME(PS) = 14030.000 TEMP(K) = 304.70 PRESS = 332.4 Etot = -37744.8773 EKtot = 6269.1084 EPtot = -44013.9857 BOND = 124.1043 ANGLE = 265.5000 DIHED = 449.7334 1-4 NB = 118.5284 1-4 EEL = -1356.6571 VDWAALS = 5542.8496 EELEC = -49158.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2984.3433 VIRIAL = 2260.2560 VOLUME = 100881.1647 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 6950000 TIME(PS) = 14050.000 TEMP(K) = 296.21 PRESS = -111.0 Etot = -38023.3788 EKtot = 6094.4170 EPtot = -44117.7958 BOND = 112.0087 ANGLE = 277.6926 DIHED = 434.7363 1-4 NB = 118.1957 1-4 EEL = -1340.8907 VDWAALS = 5355.2881 EELEC = -49074.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.5868 VIRIAL = 3141.4882 VOLUME = 100911.7490 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 6960000 TIME(PS) = 14070.000 TEMP(K) = 302.43 PRESS = -33.8 Etot = -37624.1806 EKtot = 6222.2520 EPtot = -43846.4326 BOND = 123.1299 ANGLE = 274.4841 DIHED = 459.5165 1-4 NB = 118.7908 1-4 EEL = -1343.5493 VDWAALS = 5341.2240 EELEC = -48820.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.7348 VIRIAL = 2963.4510 VOLUME = 100953.0295 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 6970000 TIME(PS) = 14090.000 TEMP(K) = 305.79 PRESS = 131.8 Etot = -37851.1050 EKtot = 6291.5239 EPtot = -44142.6289 BOND = 129.0793 ANGLE = 254.2520 DIHED = 460.9045 1-4 NB = 118.8168 1-4 EEL = -1344.9491 VDWAALS = 5502.3079 EELEC = -49263.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2987.7914 VIRIAL = 2700.9741 VOLUME = 100774.2862 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 6980000 TIME(PS) = 14110.000 TEMP(K) = 293.62 PRESS = -224.6 Etot = -37897.6463 EKtot = 6041.1411 EPtot = -43938.7874 BOND = 127.2193 ANGLE = 264.3570 DIHED = 440.8425 1-4 NB = 115.9236 1-4 EEL = -1369.5315 VDWAALS = 5434.4798 EELEC = -48952.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.1180 VIRIAL = 3345.3093 VOLUME = 101065.1560 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 6990000 TIME(PS) = 14130.000 TEMP(K) = 301.44 PRESS = 46.7 Etot = -37860.9402 EKtot = 6201.8721 EPtot = -44062.8123 BOND = 146.4401 ANGLE = 259.6597 DIHED = 436.8048 1-4 NB = 121.4040 1-4 EEL = -1372.6759 VDWAALS = 5365.2116 EELEC = -49019.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.9302 VIRIAL = 2833.6433 VOLUME = 100481.9607 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 7000000 TIME(PS) = 14150.000 TEMP(K) = 302.52 PRESS = -624.7 Etot = -37753.0149 EKtot = 6224.2109 EPtot = -43977.2258 BOND = 135.2923 ANGLE = 266.1568 DIHED = 448.4349 1-4 NB = 124.7311 1-4 EEL = -1372.0080 VDWAALS = 5193.4857 EELEC = -48773.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.7466 VIRIAL = 4265.8510 VOLUME = 100845.2384 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 7010000 TIME(PS) = 14170.000 TEMP(K) = 301.25 PRESS = 318.4 Etot = -37843.7095 EKtot = 6197.9829 EPtot = -44041.6925 BOND = 132.2874 ANGLE = 270.3685 DIHED = 452.6639 1-4 NB = 124.7837 1-4 EEL = -1358.6825 VDWAALS = 5412.0595 EELEC = -49075.1731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.1514 VIRIAL = 2262.8187 VOLUME = 100278.4408 Density = 1.0467 ------------------------------------------------------------------------------ NSTEP = 7020000 TIME(PS) = 14190.000 TEMP(K) = 298.57 PRESS = 301.0 Etot = -37930.6288 EKtot = 6142.7930 EPtot = -44073.4217 BOND = 135.0118 ANGLE = 275.9101 DIHED = 447.0020 1-4 NB = 107.8056 1-4 EEL = -1359.0068 VDWAALS = 5578.3827 EELEC = -49258.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2859.7311 VIRIAL = 2202.2373 VOLUME = 101155.8656 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 7030000 TIME(PS) = 14210.000 TEMP(K) = 298.53 PRESS = -176.5 Etot = -37720.0049 EKtot = 6142.0811 EPtot = -43862.0860 BOND = 126.5378 ANGLE = 254.1319 DIHED = 461.2529 1-4 NB = 118.6634 1-4 EEL = -1358.8420 VDWAALS = 5263.2663 EELEC = -48727.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.9056 VIRIAL = 3298.4461 VOLUME = 100907.3668 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 7040000 TIME(PS) = 14230.000 TEMP(K) = 295.19 PRESS = 5.0 Etot = -38196.4055 EKtot = 6073.3301 EPtot = -44269.7356 BOND = 125.2530 ANGLE = 260.0689 DIHED = 442.4851 1-4 NB = 124.6222 1-4 EEL = -1368.2154 VDWAALS = 5516.1042 EELEC = -49370.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.4719 VIRIAL = 2902.6613 VOLUME = 100984.3640 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 7050000 TIME(PS) = 14250.000 TEMP(K) = 299.47 PRESS = 42.7 Etot = -37981.9049 EKtot = 6161.3809 EPtot = -44143.2858 BOND = 146.8225 ANGLE = 268.8696 DIHED = 444.0361 1-4 NB = 118.0493 1-4 EEL = -1371.0706 VDWAALS = 5463.6091 EELEC = -49213.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.0101 VIRIAL = 2809.9890 VOLUME = 100970.9393 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 7060000 TIME(PS) = 14270.000 TEMP(K) = 300.80 PRESS = 94.6 Etot = -37841.1292 EKtot = 6188.7026 EPtot = -44029.8318 BOND = 155.1512 ANGLE = 261.2259 DIHED = 448.7241 1-4 NB = 118.0219 1-4 EEL = -1360.4619 VDWAALS = 5468.6413 EELEC = -49121.1343 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.5902 VIRIAL = 2704.7533 VOLUME = 100748.0316 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 7070000 TIME(PS) = 14290.000 TEMP(K) = 301.62 PRESS = -32.5 Etot = -37841.9238 EKtot = 6205.5796 EPtot = -44047.5034 BOND = 128.1841 ANGLE = 264.7740 DIHED = 451.6476 1-4 NB = 116.9254 1-4 EEL = -1354.8365 VDWAALS = 5337.5983 EELEC = -48991.7963 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.5571 VIRIAL = 2984.2151 VOLUME = 100812.1267 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 7080000 TIME(PS) = 14310.000 TEMP(K) = 302.54 PRESS = 52.6 Etot = -37621.4892 EKtot = 6224.5625 EPtot = -43846.0517 BOND = 134.4444 ANGLE = 281.3996 DIHED = 442.4029 1-4 NB = 116.3467 1-4 EEL = -1346.3405 VDWAALS = 5308.8260 EELEC = -48783.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2948.7604 VIRIAL = 2834.2424 VOLUME = 100795.9821 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 7090000 TIME(PS) = 14330.000 TEMP(K) = 298.55 PRESS = -377.5 Etot = -37729.4537 EKtot = 6142.4268 EPtot = -43871.8805 BOND = 137.2537 ANGLE = 292.2431 DIHED = 442.3844 1-4 NB = 122.8321 1-4 EEL = -1350.5909 VDWAALS = 5282.3118 EELEC = -48798.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.7387 VIRIAL = 3757.2954 VOLUME = 100800.3629 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 7100000 TIME(PS) = 14350.000 TEMP(K) = 302.74 PRESS = 142.7 Etot = -37916.3586 EKtot = 6228.6865 EPtot = -44145.0451 BOND = 125.9542 ANGLE = 241.1108 DIHED = 455.8060 1-4 NB = 122.7043 1-4 EEL = -1355.3989 VDWAALS = 5517.3424 EELEC = -49252.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3002.6565 VIRIAL = 2691.1714 VOLUME = 101118.3708 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 7110000 TIME(PS) = 14370.000 TEMP(K) = 306.06 PRESS = -185.2 Etot = -37753.3477 EKtot = 6296.9595 EPtot = -44050.3072 BOND = 130.5355 ANGLE = 254.9582 DIHED = 442.8512 1-4 NB = 121.0915 1-4 EEL = -1352.7695 VDWAALS = 5324.8667 EELEC = -48971.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2995.6803 VIRIAL = 3398.1345 VOLUME = 100669.4848 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 7120000 TIME(PS) = 14390.000 TEMP(K) = 300.47 PRESS = 11.2 Etot = -37697.6343 EKtot = 6181.9922 EPtot = -43879.6264 BOND = 131.7506 ANGLE = 248.1555 DIHED = 451.7121 1-4 NB = 122.7145 1-4 EEL = -1354.7511 VDWAALS = 5371.8655 EELEC = -48851.0737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2948.9132 VIRIAL = 2924.5173 VOLUME = 100895.5726 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 7130000 TIME(PS) = 14410.000 TEMP(K) = 296.44 PRESS = -61.5 Etot = -37755.1042 EKtot = 6099.1274 EPtot = -43854.2317 BOND = 130.4436 ANGLE = 273.7624 DIHED = 443.8475 1-4 NB = 112.6532 1-4 EEL = -1337.7210 VDWAALS = 5433.0915 EELEC = -48910.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.2268 VIRIAL = 3029.4808 VOLUME = 101145.3545 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 7140000 TIME(PS) = 14430.000 TEMP(K) = 299.30 PRESS = -64.5 Etot = -37876.7405 EKtot = 6157.9473 EPtot = -44034.6878 BOND = 145.7889 ANGLE = 272.4308 DIHED = 455.9128 1-4 NB = 113.1365 1-4 EEL = -1344.0878 VDWAALS = 5422.2030 EELEC = -49100.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.0068 VIRIAL = 3005.1257 VOLUME = 100539.9582 Density = 1.0440 ------------------------------------------------------------------------------ NSTEP = 7150000 TIME(PS) = 14450.000 TEMP(K) = 300.62 PRESS = 126.0 Etot = -37850.7433 EKtot = 6185.0200 EPtot = -44035.7633 BOND = 123.7265 ANGLE = 268.2735 DIHED = 453.0776 1-4 NB = 112.8468 1-4 EEL = -1359.4179 VDWAALS = 5526.9713 EELEC = -49161.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.3415 VIRIAL = 2637.6720 VOLUME = 100959.7634 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 7160000 TIME(PS) = 14470.000 TEMP(K) = 299.35 PRESS = -30.6 Etot = -38027.5364 EKtot = 6158.9033 EPtot = -44186.4397 BOND = 106.1460 ANGLE = 265.6458 DIHED = 454.7547 1-4 NB = 125.3237 1-4 EEL = -1348.8374 VDWAALS = 5502.6107 EELEC = -49292.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.9232 VIRIAL = 2982.6642 VOLUME = 101129.7466 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 7170000 TIME(PS) = 14490.000 TEMP(K) = 302.37 PRESS = 16.7 Etot = -37696.4426 EKtot = 6221.0771 EPtot = -43917.5198 BOND = 122.6983 ANGLE = 272.7995 DIHED = 465.3424 1-4 NB = 120.3228 1-4 EEL = -1329.5290 VDWAALS = 5407.5995 EELEC = -48976.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.6673 VIRIAL = 2884.3298 VOLUME = 100668.5093 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 7180000 TIME(PS) = 14510.000 TEMP(K) = 299.39 PRESS = -306.4 Etot = -37865.0385 EKtot = 6159.8037 EPtot = -44024.8422 BOND = 116.4914 ANGLE = 255.0820 DIHED = 439.6853 1-4 NB = 116.7128 1-4 EEL = -1338.2687 VDWAALS = 5226.0894 EELEC = -48840.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.3151 VIRIAL = 3589.2912 VOLUME = 100969.9013 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 7190000 TIME(PS) = 14530.000 TEMP(K) = 296.78 PRESS = 464.8 Etot = -37910.8741 EKtot = 6105.9707 EPtot = -44016.8448 BOND = 122.9383 ANGLE = 247.1764 DIHED = 460.7873 1-4 NB = 116.3540 1-4 EEL = -1354.1359 VDWAALS = 5554.5860 EELEC = -49164.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.8046 VIRIAL = 1841.7320 VOLUME = 101050.8662 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 7200000 TIME(PS) = 14550.000 TEMP(K) = 302.70 PRESS = 275.8 Etot = -37737.1970 EKtot = 6227.8682 EPtot = -43965.0652 BOND = 138.0144 ANGLE = 242.6166 DIHED = 443.6059 1-4 NB = 116.7938 1-4 EEL = -1353.6674 VDWAALS = 5474.0942 EELEC = -49026.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2976.5001 VIRIAL = 2375.0533 VOLUME = 100984.4196 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 7210000 TIME(PS) = 14570.000 TEMP(K) = 300.98 PRESS = -27.7 Etot = -37883.7320 EKtot = 6192.3857 EPtot = -44076.1177 BOND = 118.5072 ANGLE = 261.8756 DIHED = 451.2372 1-4 NB = 119.9383 1-4 EEL = -1340.7612 VDWAALS = 5337.9921 EELEC = -49024.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.1878 VIRIAL = 2964.4441 VOLUME = 100753.1006 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 7220000 TIME(PS) = 14590.000 TEMP(K) = 302.43 PRESS = 88.3 Etot = -37760.3093 EKtot = 6222.3457 EPtot = -43982.6550 BOND = 160.8203 ANGLE = 289.9843 DIHED = 456.5800 1-4 NB = 120.7464 1-4 EEL = -1324.6577 VDWAALS = 5460.6937 EELEC = -49146.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.9839 VIRIAL = 2740.8298 VOLUME = 100737.4823 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 7230000 TIME(PS) = 14610.000 TEMP(K) = 298.77 PRESS = 301.6 Etot = -37943.4976 EKtot = 6147.0122 EPtot = -44090.5098 BOND = 110.4102 ANGLE = 242.2291 DIHED = 443.4395 1-4 NB = 122.2499 1-4 EEL = -1345.4102 VDWAALS = 5521.9298 EELEC = -49185.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.1425 VIRIAL = 2230.5252 VOLUME = 100994.6590 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 7240000 TIME(PS) = 14630.000 TEMP(K) = 297.63 PRESS = -302.6 Etot = -37994.6989 EKtot = 6123.6548 EPtot = -44118.3537 BOND = 134.1931 ANGLE = 250.6019 DIHED = 450.9008 1-4 NB = 116.9624 1-4 EEL = -1354.7487 VDWAALS = 5385.6278 EELEC = -49101.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.8732 VIRIAL = 3563.3175 VOLUME = 100946.2402 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 7250000 TIME(PS) = 14650.000 TEMP(K) = 303.22 PRESS = -133.7 Etot = -37790.5470 EKtot = 6238.6606 EPtot = -44029.2077 BOND = 127.0525 ANGLE = 242.2395 DIHED = 448.1602 1-4 NB = 122.2344 1-4 EEL = -1329.1467 VDWAALS = 5392.9082 EELEC = -49032.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.7970 VIRIAL = 3235.2756 VOLUME = 100600.6057 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 7260000 TIME(PS) = 14670.000 TEMP(K) = 297.74 PRESS = 121.9 Etot = -37935.7325 EKtot = 6125.8574 EPtot = -44061.5899 BOND = 117.6733 ANGLE = 244.0452 DIHED = 450.3531 1-4 NB = 121.5662 1-4 EEL = -1346.8209 VDWAALS = 5482.2878 EELEC = -49130.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.4177 VIRIAL = 2669.2428 VOLUME = 100772.2107 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 7270000 TIME(PS) = 14690.000 TEMP(K) = 299.68 PRESS = -43.6 Etot = -37859.1639 EKtot = 6165.7632 EPtot = -44024.9271 BOND = 119.8980 ANGLE = 274.2912 DIHED = 448.4446 1-4 NB = 120.6009 1-4 EEL = -1346.5236 VDWAALS = 5428.2760 EELEC = -49069.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.9567 VIRIAL = 3008.1646 VOLUME = 101114.8282 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 7280000 TIME(PS) = 14710.000 TEMP(K) = 299.36 PRESS = 487.0 Etot = -37909.1752 EKtot = 6159.0557 EPtot = -44068.2309 BOND = 142.3971 ANGLE = 241.6101 DIHED = 459.8816 1-4 NB = 113.0824 1-4 EEL = -1363.9810 VDWAALS = 5568.5989 EELEC = -49229.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.5890 VIRIAL = 1843.5228 VOLUME = 100919.2266 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 7290000 TIME(PS) = 14730.000 TEMP(K) = 297.61 PRESS = -342.3 Etot = -37912.8713 EKtot = 6123.2207 EPtot = -44036.0920 BOND = 144.3549 ANGLE = 261.0263 DIHED = 458.4530 1-4 NB = 123.9624 1-4 EEL = -1362.6544 VDWAALS = 5362.5935 EELEC = -49023.8279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.4778 VIRIAL = 3669.5134 VOLUME = 101223.2797 Density = 1.0369 ------------------------------------------------------------------------------ NSTEP = 7300000 TIME(PS) = 14750.000 TEMP(K) = 298.68 PRESS = -98.9 Etot = -37954.8309 EKtot = 6145.0928 EPtot = -44099.9237 BOND = 137.8935 ANGLE = 260.2908 DIHED = 450.8574 1-4 NB = 121.5965 1-4 EEL = -1342.8265 VDWAALS = 5407.7075 EELEC = -49135.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.3256 VIRIAL = 3141.2385 VOLUME = 101107.9510 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 7310000 TIME(PS) = 14770.000 TEMP(K) = 300.76 PRESS = -264.3 Etot = -37696.8019 EKtot = 6188.0098 EPtot = -43884.8117 BOND = 119.0641 ANGLE = 261.0845 DIHED = 456.8653 1-4 NB = 113.6410 1-4 EEL = -1349.1023 VDWAALS = 5293.0952 EELEC = -48779.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2966.6928 VIRIAL = 3544.0906 VOLUME = 101199.6957 Density = 1.0372 ------------------------------------------------------------------------------ NSTEP = 7320000 TIME(PS) = 14790.000 TEMP(K) = 299.95 PRESS = -251.2 Etot = -37963.5877 EKtot = 6171.2207 EPtot = -44134.8084 BOND = 119.6716 ANGLE = 260.3670 DIHED = 450.7674 1-4 NB = 120.1999 1-4 EEL = -1346.8194 VDWAALS = 5396.2550 EELEC = -49135.2499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.3462 VIRIAL = 3432.5379 VOLUME = 100892.2705 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 7330000 TIME(PS) = 14810.000 TEMP(K) = 298.51 PRESS = 59.5 Etot = -37905.8187 EKtot = 6141.7485 EPtot = -44047.5672 BOND = 128.0973 ANGLE = 259.4772 DIHED = 444.7225 1-4 NB = 123.4155 1-4 EEL = -1356.3254 VDWAALS = 5451.8498 EELEC = -49098.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2880.7683 VIRIAL = 2751.0210 VOLUME = 100936.4128 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 7340000 TIME(PS) = 14830.000 TEMP(K) = 300.85 PRESS = 118.2 Etot = -37668.9708 EKtot = 6189.8481 EPtot = -43858.8189 BOND = 139.7825 ANGLE = 251.7019 DIHED = 458.4215 1-4 NB = 120.5662 1-4 EEL = -1360.4474 VDWAALS = 5443.6364 EELEC = -48912.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2863.5519 VIRIAL = 2606.0158 VOLUME = 100901.2554 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 7350000 TIME(PS) = 14850.000 TEMP(K) = 298.14 PRESS = -189.2 Etot = -37983.2245 EKtot = 6134.0273 EPtot = -44117.2518 BOND = 141.3014 ANGLE = 245.3280 DIHED = 460.7786 1-4 NB = 118.6278 1-4 EEL = -1370.2723 VDWAALS = 5368.3390 EELEC = -49081.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.7476 VIRIAL = 3307.7545 VOLUME = 101119.2433 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 7360000 TIME(PS) = 14870.000 TEMP(K) = 300.20 PRESS = -145.6 Etot = -37929.0914 EKtot = 6176.4736 EPtot = -44105.5650 BOND = 151.5177 ANGLE = 233.2853 DIHED = 463.4376 1-4 NB = 117.0959 1-4 EEL = -1360.9143 VDWAALS = 5446.4861 EELEC = -49156.4733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.0311 VIRIAL = 3262.9079 VOLUME = 100489.9290 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 7370000 TIME(PS) = 14890.000 TEMP(K) = 299.01 PRESS = 343.8 Etot = -37776.5608 EKtot = 6151.9214 EPtot = -43928.4821 BOND = 143.2755 ANGLE = 261.8260 DIHED = 444.1853 1-4 NB = 114.5632 1-4 EEL = -1347.3949 VDWAALS = 5555.2806 EELEC = -49100.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2843.7024 VIRIAL = 2094.6265 VOLUME = 100920.5011 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 7380000 TIME(PS) = 14910.000 TEMP(K) = 297.49 PRESS = 240.4 Etot = -37843.8821 EKtot = 6120.7383 EPtot = -43964.6204 BOND = 125.5641 ANGLE = 267.2738 DIHED = 466.9758 1-4 NB = 119.4916 1-4 EEL = -1365.1563 VDWAALS = 5611.2666 EELEC = -49190.0360 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2869.3989 VIRIAL = 2346.2576 VOLUME = 100799.7263 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 7390000 TIME(PS) = 14930.000 TEMP(K) = 300.99 PRESS = 190.3 Etot = -37812.4479 EKtot = 6192.7661 EPtot = -44005.2140 BOND = 133.3766 ANGLE = 262.9203 DIHED = 454.0139 1-4 NB = 119.1522 1-4 EEL = -1350.8949 VDWAALS = 5441.1247 EELEC = -49064.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.4288 VIRIAL = 2507.7909 VOLUME = 100910.1498 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 7400000 TIME(PS) = 14950.000 TEMP(K) = 296.21 PRESS = -281.1 Etot = -38014.2131 EKtot = 6094.4209 EPtot = -44108.6340 BOND = 136.8401 ANGLE = 247.7943 DIHED = 465.2376 1-4 NB = 114.7641 1-4 EEL = -1367.5137 VDWAALS = 5268.0313 EELEC = -48973.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2844.2357 VIRIAL = 3456.2763 VOLUME = 100837.6672 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 7410000 TIME(PS) = 14970.000 TEMP(K) = 301.69 PRESS = -473.7 Etot = -37803.8211 EKtot = 6206.9971 EPtot = -44010.8182 BOND = 128.0971 ANGLE = 246.1749 DIHED = 450.8905 1-4 NB = 115.1842 1-4 EEL = -1348.4348 VDWAALS = 5192.7147 EELEC = -48795.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2940.1821 VIRIAL = 3968.1296 VOLUME = 100508.2721 Density = 1.0443 ------------------------------------------------------------------------------ NSTEP = 7420000 TIME(PS) = 14990.000 TEMP(K) = 301.02 PRESS = 310.7 Etot = -37844.2141 EKtot = 6193.3623 EPtot = -44037.5764 BOND = 152.1657 ANGLE = 253.7834 DIHED = 464.2173 1-4 NB = 124.5190 1-4 EEL = -1360.0852 VDWAALS = 5513.9100 EELEC = -49186.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2940.6498 VIRIAL = 2264.0704 VOLUME = 100842.8296 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 7430000 TIME(PS) = 15010.000 TEMP(K) = 298.26 PRESS = 108.4 Etot = -37970.0368 EKtot = 6136.5444 EPtot = -44106.5813 BOND = 129.4396 ANGLE = 273.6277 DIHED = 456.8356 1-4 NB = 119.7128 1-4 EEL = -1344.1330 VDWAALS = 5463.2967 EELEC = -49205.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.7311 VIRIAL = 2657.2870 VOLUME = 100565.4259 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 7440000 TIME(PS) = 15030.000 TEMP(K) = 297.24 PRESS = -246.7 Etot = -37881.6126 EKtot = 6115.6328 EPtot = -43997.2454 BOND = 123.7055 ANGLE = 262.4321 DIHED = 452.7707 1-4 NB = 130.4867 1-4 EEL = -1328.1452 VDWAALS = 5338.7169 EELEC = -48977.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2833.3959 VIRIAL = 3369.3050 VOLUME = 100592.8350 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 7450000 TIME(PS) = 15050.000 TEMP(K) = 304.67 PRESS = 110.3 Etot = -37712.1502 EKtot = 6268.4082 EPtot = -43980.5584 BOND = 128.6335 ANGLE = 267.1378 DIHED = 450.7489 1-4 NB = 113.4928 1-4 EEL = -1355.5937 VDWAALS = 5451.2397 EELEC = -49036.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.3872 VIRIAL = 2686.2545 VOLUME = 100792.1575 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 7460000 TIME(PS) = 15070.000 TEMP(K) = 301.15 PRESS = 544.5 Etot = -37741.6867 EKtot = 6196.0654 EPtot = -43937.7521 BOND = 124.4721 ANGLE = 257.8615 DIHED = 453.7899 1-4 NB = 109.4431 1-4 EEL = -1356.3564 VDWAALS = 5548.2367 EELEC = -49075.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.0816 VIRIAL = 1704.6608 VOLUME = 101010.7355 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 7470000 TIME(PS) = 15090.000 TEMP(K) = 299.15 PRESS = 97.3 Etot = -37795.1961 EKtot = 6154.8389 EPtot = -43950.0350 BOND = 119.5273 ANGLE = 258.4272 DIHED = 451.1718 1-4 NB = 119.4563 1-4 EEL = -1329.5872 VDWAALS = 5444.3505 EELEC = -49013.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.8878 VIRIAL = 2732.9241 VOLUME = 100939.3440 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 7480000 TIME(PS) = 15110.000 TEMP(K) = 300.04 PRESS = -153.6 Etot = -37742.2139 EKtot = 6173.1519 EPtot = -43915.3657 BOND = 139.8566 ANGLE = 256.1249 DIHED = 464.3314 1-4 NB = 112.3937 1-4 EEL = -1342.6851 VDWAALS = 5365.9977 EELEC = -48911.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2868.3405 VIRIAL = 3202.9547 VOLUME = 100885.8219 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 7490000 TIME(PS) = 15130.000 TEMP(K) = 298.34 PRESS = -166.1 Etot = -37954.8423 EKtot = 6138.2607 EPtot = -44093.1031 BOND = 117.8555 ANGLE = 242.4212 DIHED = 446.9338 1-4 NB = 119.6218 1-4 EEL = -1344.2882 VDWAALS = 5441.1419 EELEC = -49116.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.1010 VIRIAL = 3263.7466 VOLUME = 101122.4768 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 7500000 TIME(PS) = 15150.000 TEMP(K) = 303.92 PRESS = -287.0 Etot = -37738.7838 EKtot = 6252.9043 EPtot = -43991.6881 BOND = 131.6594 ANGLE = 233.6251 DIHED = 451.9247 1-4 NB = 122.0773 1-4 EEL = -1354.8239 VDWAALS = 5319.9327 EELEC = -48896.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3010.7395 VIRIAL = 3636.5290 VOLUME = 100992.6075 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 7510000 TIME(PS) = 15170.000 TEMP(K) = 300.68 PRESS = 194.8 Etot = -37735.0474 EKtot = 6186.2588 EPtot = -43921.3062 BOND = 131.6422 ANGLE = 265.0934 DIHED = 453.3575 1-4 NB = 113.8489 1-4 EEL = -1358.2575 VDWAALS = 5305.5588 EELEC = -48832.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.8904 VIRIAL = 2467.3843 VOLUME = 100459.2746 Density = 1.0448 ------------------------------------------------------------------------------ NSTEP = 7520000 TIME(PS) = 15190.000 TEMP(K) = 305.06 PRESS = 13.8 Etot = -37991.1541 EKtot = 6276.4438 EPtot = -44267.5979 BOND = 116.3894 ANGLE = 251.4206 DIHED = 458.0096 1-4 NB = 124.7610 1-4 EEL = -1351.8640 VDWAALS = 5511.0696 EELEC = -49377.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3016.9777 VIRIAL = 2986.9613 VOLUME = 100785.1386 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 7530000 TIME(PS) = 15210.000 TEMP(K) = 300.44 PRESS = 253.9 Etot = -37844.2450 EKtot = 6181.3857 EPtot = -44025.6308 BOND = 134.0962 ANGLE = 250.0881 DIHED = 447.1688 1-4 NB = 123.4918 1-4 EEL = -1361.8601 VDWAALS = 5545.8158 EELEC = -49164.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.7414 VIRIAL = 2339.8098 VOLUME = 101235.4355 Density = 1.0368 ------------------------------------------------------------------------------ NSTEP = 7540000 TIME(PS) = 15230.000 TEMP(K) = 296.82 PRESS = -27.4 Etot = -37893.7036 EKtot = 6106.8926 EPtot = -44000.5962 BOND = 138.2792 ANGLE = 249.9277 DIHED = 452.6184 1-4 NB = 116.4489 1-4 EEL = -1349.4843 VDWAALS = 5387.2892 EELEC = -48995.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.0039 VIRIAL = 2942.5145 VOLUME = 100745.4177 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 7550000 TIME(PS) = 15250.000 TEMP(K) = 302.09 PRESS = -361.2 Etot = -37678.9427 EKtot = 6215.3691 EPtot = -43894.3118 BOND = 136.9008 ANGLE = 268.5144 DIHED = 461.9978 1-4 NB = 114.8653 1-4 EEL = -1350.7308 VDWAALS = 5177.1860 EELEC = -48703.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.8887 VIRIAL = 3692.0255 VOLUME = 100926.7615 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 7560000 TIME(PS) = 15270.000 TEMP(K) = 296.13 PRESS = 263.0 Etot = -37779.4592 EKtot = 6092.7197 EPtot = -43872.1789 BOND = 141.9914 ANGLE = 252.1584 DIHED = 456.1433 1-4 NB = 119.9473 1-4 EEL = -1341.8121 VDWAALS = 5509.9793 EELEC = -49010.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.9276 VIRIAL = 2308.3271 VOLUME = 101523.2257 Density = 1.0339 ------------------------------------------------------------------------------ NSTEP = 7570000 TIME(PS) = 15290.000 TEMP(K) = 306.86 PRESS = 129.5 Etot = -37457.9272 EKtot = 6313.4834 EPtot = -43771.4106 BOND = 138.6791 ANGLE = 247.4180 DIHED = 454.8289 1-4 NB = 118.1705 1-4 EEL = -1339.4554 VDWAALS = 5359.5124 EELEC = -48750.5642 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2971.2542 VIRIAL = 2688.8882 VOLUME = 100997.8996 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 7580000 TIME(PS) = 15310.000 TEMP(K) = 299.63 PRESS = -158.1 Etot = -37931.8341 EKtot = 6164.6118 EPtot = -44096.4459 BOND = 138.0062 ANGLE = 264.2389 DIHED = 445.2787 1-4 NB = 117.1571 1-4 EEL = -1336.2245 VDWAALS = 5385.3807 EELEC = -49110.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.9190 VIRIAL = 3252.4976 VOLUME = 100950.8193 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 7590000 TIME(PS) = 15330.000 TEMP(K) = 302.18 PRESS = -204.5 Etot = -37813.7185 EKtot = 6217.1685 EPtot = -44030.8870 BOND = 108.1844 ANGLE = 250.0018 DIHED = 443.0347 1-4 NB = 117.7118 1-4 EEL = -1347.6429 VDWAALS = 5229.2087 EELEC = -48831.3854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.2350 VIRIAL = 3394.3804 VOLUME = 100793.0012 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 7600000 TIME(PS) = 15350.000 TEMP(K) = 298.15 PRESS = 402.8 Etot = -37847.6920 EKtot = 6134.2158 EPtot = -43981.9079 BOND = 134.5429 ANGLE = 249.5681 DIHED = 449.9818 1-4 NB = 117.6339 1-4 EEL = -1355.9895 VDWAALS = 5524.3404 EELEC = -49101.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.1192 VIRIAL = 2002.9197 VOLUME = 100740.8503 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 7610000 TIME(PS) = 15370.000 TEMP(K) = 303.62 PRESS = -218.9 Etot = -37881.4124 EKtot = 6246.8906 EPtot = -44128.3030 BOND = 114.6451 ANGLE = 271.7639 DIHED = 459.8407 1-4 NB = 118.4866 1-4 EEL = -1346.2367 VDWAALS = 5417.8296 EELEC = -49164.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.7387 VIRIAL = 3422.4806 VOLUME = 100432.7267 Density = 1.0451 ------------------------------------------------------------------------------ NSTEP = 7620000 TIME(PS) = 15390.000 TEMP(K) = 297.76 PRESS = -235.8 Etot = -38001.5910 EKtot = 6126.1963 EPtot = -44127.7873 BOND = 131.3371 ANGLE = 249.1646 DIHED = 446.5905 1-4 NB = 117.0804 1-4 EEL = -1342.9325 VDWAALS = 5304.6842 EELEC = -49033.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.0087 VIRIAL = 3402.1111 VOLUME = 101168.3666 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 7630000 TIME(PS) = 15410.000 TEMP(K) = 298.70 PRESS = -89.8 Etot = -37914.7962 EKtot = 6145.5112 EPtot = -44060.3074 BOND = 119.0665 ANGLE = 264.0244 DIHED = 456.5486 1-4 NB = 125.1118 1-4 EEL = -1350.5391 VDWAALS = 5310.0214 EELEC = -48984.5412 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.2525 VIRIAL = 3115.1849 VOLUME = 101016.6285 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 7640000 TIME(PS) = 15430.000 TEMP(K) = 300.44 PRESS = -279.0 Etot = -37961.0306 EKtot = 6181.3569 EPtot = -44142.3875 BOND = 130.2269 ANGLE = 237.5575 DIHED = 462.2760 1-4 NB = 125.0247 1-4 EEL = -1371.3223 VDWAALS = 5412.8096 EELEC = -49138.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.9226 VIRIAL = 3524.2574 VOLUME = 101153.0943 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 7650000 TIME(PS) = 15450.000 TEMP(K) = 299.38 PRESS = 357.2 Etot = -38006.5709 EKtot = 6159.4648 EPtot = -44166.0358 BOND = 119.9184 ANGLE = 248.2486 DIHED = 451.8350 1-4 NB = 123.1295 1-4 EEL = -1348.4564 VDWAALS = 5575.5169 EELEC = -49336.2278 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.8425 VIRIAL = 2132.6211 VOLUME = 100913.7716 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 7660000 TIME(PS) = 15470.000 TEMP(K) = 299.12 PRESS = -223.0 Etot = -37989.9773 EKtot = 6154.2437 EPtot = -44144.2210 BOND = 121.3156 ANGLE = 271.4994 DIHED = 449.3167 1-4 NB = 126.7009 1-4 EEL = -1363.3171 VDWAALS = 5369.1917 EELEC = -49118.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.6055 VIRIAL = 3404.2538 VOLUME = 101073.1817 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 7670000 TIME(PS) = 15490.000 TEMP(K) = 301.31 PRESS = -218.5 Etot = -37884.1867 EKtot = 6199.2593 EPtot = -44083.4459 BOND = 139.8042 ANGLE = 260.7940 DIHED = 444.0870 1-4 NB = 117.9290 1-4 EEL = -1349.9232 VDWAALS = 5422.3546 EELEC = -49118.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.9921 VIRIAL = 3394.7154 VOLUME = 101039.5275 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 7680000 TIME(PS) = 15510.000 TEMP(K) = 301.66 PRESS = -83.4 Etot = -37991.2799 EKtot = 6206.5571 EPtot = -44197.8370 BOND = 121.1833 ANGLE = 247.7752 DIHED = 463.5017 1-4 NB = 115.1632 1-4 EEL = -1345.0642 VDWAALS = 5459.4440 EELEC = -49259.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.7273 VIRIAL = 3079.6611 VOLUME = 101048.1871 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 7690000 TIME(PS) = 15530.000 TEMP(K) = 297.62 PRESS = -253.6 Etot = -37908.3225 EKtot = 6123.3892 EPtot = -44031.7117 BOND = 121.5969 ANGLE = 250.5509 DIHED = 440.9977 1-4 NB = 126.7916 1-4 EEL = -1353.0175 VDWAALS = 5287.4820 EELEC = -48906.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.9360 VIRIAL = 3463.0610 VOLUME = 100847.6447 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 7700000 TIME(PS) = 15550.000 TEMP(K) = 302.04 PRESS = 1.1 Etot = -37881.5721 EKtot = 6214.2529 EPtot = -44095.8250 BOND = 127.6265 ANGLE = 242.5330 DIHED = 449.9837 1-4 NB = 118.8542 1-4 EEL = -1338.9852 VDWAALS = 5424.5358 EELEC = -49120.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2967.4789 VIRIAL = 2965.0962 VOLUME = 101014.8482 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 7710000 TIME(PS) = 15570.000 TEMP(K) = 300.94 PRESS = -190.6 Etot = -37848.6290 EKtot = 6191.5903 EPtot = -44040.2193 BOND = 125.4638 ANGLE = 258.0203 DIHED = 450.8159 1-4 NB = 111.5392 1-4 EEL = -1352.2792 VDWAALS = 5361.5459 EELEC = -48995.3253 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.5547 VIRIAL = 3334.3458 VOLUME = 100292.7993 Density = 1.0465 ------------------------------------------------------------------------------ NSTEP = 7720000 TIME(PS) = 15590.000 TEMP(K) = 301.65 PRESS = 135.4 Etot = -37697.8178 EKtot = 6206.2417 EPtot = -43904.0595 BOND = 140.8277 ANGLE = 257.4560 DIHED = 469.5425 1-4 NB = 121.7023 1-4 EEL = -1355.5576 VDWAALS = 5422.7340 EELEC = -48960.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.2088 VIRIAL = 2626.7255 VOLUME = 100744.2330 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 7730000 TIME(PS) = 15610.000 TEMP(K) = 298.65 PRESS = 99.9 Etot = -37942.9138 EKtot = 6144.5054 EPtot = -44087.4192 BOND = 134.8733 ANGLE = 232.2552 DIHED = 450.7032 1-4 NB = 119.2924 1-4 EEL = -1345.4521 VDWAALS = 5386.4541 EELEC = -49065.5453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2868.8553 VIRIAL = 2651.2719 VOLUME = 100837.9960 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 7740000 TIME(PS) = 15630.000 TEMP(K) = 295.43 PRESS = -680.7 Etot = -37795.0431 EKtot = 6078.2856 EPtot = -43873.3287 BOND = 139.0822 ANGLE = 257.9234 DIHED = 460.7165 1-4 NB = 119.3087 1-4 EEL = -1342.0352 VDWAALS = 5148.5878 EELEC = -48656.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.1216 VIRIAL = 4400.6464 VOLUME = 101079.3265 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 7750000 TIME(PS) = 15650.000 TEMP(K) = 299.02 PRESS = -132.9 Etot = -37923.9459 EKtot = 6152.1890 EPtot = -44076.1349 BOND = 116.7682 ANGLE = 265.9354 DIHED = 463.3842 1-4 NB = 118.3529 1-4 EEL = -1345.8408 VDWAALS = 5342.9082 EELEC = -49037.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.9709 VIRIAL = 3150.5730 VOLUME = 100924.2879 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 7760000 TIME(PS) = 15670.000 TEMP(K) = 294.41 PRESS = -165.1 Etot = -37905.3860 EKtot = 6057.2388 EPtot = -43962.6248 BOND = 132.0680 ANGLE = 256.4500 DIHED = 465.3400 1-4 NB = 120.6547 1-4 EEL = -1360.1291 VDWAALS = 5386.4753 EELEC = -48963.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.1938 VIRIAL = 3247.3821 VOLUME = 101071.6906 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 7770000 TIME(PS) = 15690.000 TEMP(K) = 304.42 PRESS = 5.2 Etot = -37726.9752 EKtot = 6263.2139 EPtot = -43990.1891 BOND = 148.9897 ANGLE = 247.8900 DIHED = 451.7021 1-4 NB = 122.1179 1-4 EEL = -1359.5030 VDWAALS = 5475.4382 EELEC = -49076.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2958.6820 VIRIAL = 2947.2501 VOLUME = 101014.5311 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 7780000 TIME(PS) = 15710.000 TEMP(K) = 296.89 PRESS = 819.4 Etot = -37744.8091 EKtot = 6108.2705 EPtot = -43853.0796 BOND = 110.6382 ANGLE = 280.9022 DIHED = 450.6203 1-4 NB = 126.5040 1-4 EEL = -1368.6428 VDWAALS = 5534.0831 EELEC = -48987.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2836.7018 VIRIAL = 1059.2529 VOLUME = 100463.4125 Density = 1.0448 ------------------------------------------------------------------------------ NSTEP = 7790000 TIME(PS) = 15730.000 TEMP(K) = 300.42 PRESS = 264.2 Etot = -37825.7612 EKtot = 6180.9126 EPtot = -44006.6738 BOND = 115.8197 ANGLE = 259.5338 DIHED = 455.2759 1-4 NB = 120.6836 1-4 EEL = -1336.1696 VDWAALS = 5447.0533 EELEC = -49068.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2968.4307 VIRIAL = 2393.0295 VOLUME = 100860.2540 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 7800000 TIME(PS) = 15750.000 TEMP(K) = 301.75 PRESS = 159.1 Etot = -37854.0510 EKtot = 6208.3950 EPtot = -44062.4461 BOND = 140.9046 ANGLE = 274.1452 DIHED = 449.5800 1-4 NB = 119.8191 1-4 EEL = -1351.0462 VDWAALS = 5521.3605 EELEC = -49217.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.2120 VIRIAL = 2594.9037 VOLUME = 101095.4227 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 7810000 TIME(PS) = 15770.000 TEMP(K) = 301.62 PRESS = 30.3 Etot = -37818.0496 EKtot = 6205.7432 EPtot = -44023.7928 BOND = 134.7761 ANGLE = 287.8253 DIHED = 459.5584 1-4 NB = 117.7670 1-4 EEL = -1342.0558 VDWAALS = 5484.9107 EELEC = -49166.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.6192 VIRIAL = 2817.9290 VOLUME = 100497.9686 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 7820000 TIME(PS) = 15790.000 TEMP(K) = 297.80 PRESS = -14.1 Etot = -37871.8894 EKtot = 6127.0444 EPtot = -43998.9339 BOND = 130.7316 ANGLE = 268.4988 DIHED = 454.1664 1-4 NB = 118.5002 1-4 EEL = -1346.9518 VDWAALS = 5464.5788 EELEC = -49088.4579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2836.0084 VIRIAL = 2866.8969 VOLUME = 101187.8749 Density = 1.0373 ------------------------------------------------------------------------------ NSTEP = 7830000 TIME(PS) = 15810.000 TEMP(K) = 299.54 PRESS = -15.9 Etot = -37741.8312 EKtot = 6162.8223 EPtot = -43904.6535 BOND = 134.4111 ANGLE = 258.5007 DIHED = 460.3722 1-4 NB = 118.2279 1-4 EEL = -1361.3869 VDWAALS = 5418.9244 EELEC = -48933.7028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.0531 VIRIAL = 2932.6232 VOLUME = 100848.2773 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 7840000 TIME(PS) = 15830.000 TEMP(K) = 295.18 PRESS = -75.9 Etot = -37944.4204 EKtot = 6073.2295 EPtot = -44017.6499 BOND = 132.6991 ANGLE = 262.5136 DIHED = 451.1643 1-4 NB = 120.6347 1-4 EEL = -1344.9984 VDWAALS = 5401.1280 EELEC = -49040.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2796.6073 VIRIAL = 2962.3909 VOLUME = 101106.5229 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 7850000 TIME(PS) = 15850.000 TEMP(K) = 297.26 PRESS = -320.2 Etot = -37948.5505 EKtot = 6115.9561 EPtot = -44064.5066 BOND = 150.5663 ANGLE = 268.9984 DIHED = 443.2196 1-4 NB = 126.1773 1-4 EEL = -1373.9735 VDWAALS = 5234.7074 EELEC = -48914.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.3964 VIRIAL = 3597.8907 VOLUME = 100874.1662 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 7860000 TIME(PS) = 15870.000 TEMP(K) = 304.36 PRESS = -226.1 Etot = -37803.1673 EKtot = 6262.0322 EPtot = -44065.1995 BOND = 115.7346 ANGLE = 238.1102 DIHED = 432.8733 1-4 NB = 128.4594 1-4 EEL = -1344.4583 VDWAALS = 5315.0858 EELEC = -48951.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.3215 VIRIAL = 3422.1335 VOLUME = 100738.1872 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 7870000 TIME(PS) = 15890.000 TEMP(K) = 302.68 PRESS = -207.7 Etot = -37859.9895 EKtot = 6227.5283 EPtot = -44087.5178 BOND = 132.2791 ANGLE = 268.1242 DIHED = 441.0246 1-4 NB = 119.0952 1-4 EEL = -1355.2256 VDWAALS = 5396.1611 EELEC = -49088.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.1378 VIRIAL = 3371.9144 VOLUME = 100986.2179 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 7880000 TIME(PS) = 15910.000 TEMP(K) = 303.73 PRESS = -56.7 Etot = -37945.8108 EKtot = 6248.9858 EPtot = -44194.7967 BOND = 124.5911 ANGLE = 262.5724 DIHED = 446.4177 1-4 NB = 121.0209 1-4 EEL = -1328.5652 VDWAALS = 5504.9249 EELEC = -49325.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2988.2655 VIRIAL = 3112.2151 VOLUME = 101219.2956 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 7890000 TIME(PS) = 15930.000 TEMP(K) = 301.66 PRESS = -306.7 Etot = -37785.2665 EKtot = 6206.4023 EPtot = -43991.6688 BOND = 136.4517 ANGLE = 250.4989 DIHED = 443.2174 1-4 NB = 126.3724 1-4 EEL = -1341.3261 VDWAALS = 5306.2906 EELEC = -48913.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.6477 VIRIAL = 3614.5624 VOLUME = 101012.0823 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 7900000 TIME(PS) = 15950.000 TEMP(K) = 297.26 PRESS = 316.7 Etot = -37854.2549 EKtot = 6115.9688 EPtot = -43970.2236 BOND = 129.3293 ANGLE = 245.9881 DIHED = 453.3053 1-4 NB = 116.7679 1-4 EEL = -1350.3587 VDWAALS = 5485.6272 EELEC = -49050.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.8098 VIRIAL = 2169.5047 VOLUME = 100816.1937 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 7910000 TIME(PS) = 15970.000 TEMP(K) = 299.40 PRESS = -55.4 Etot = -38012.6830 EKtot = 6159.9004 EPtot = -44172.5834 BOND = 133.6225 ANGLE = 232.6026 DIHED = 449.7208 1-4 NB = 120.2862 1-4 EEL = -1339.2447 VDWAALS = 5421.6577 EELEC = -49191.2285 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.9302 VIRIAL = 3018.5567 VOLUME = 100764.4980 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 7920000 TIME(PS) = 15990.000 TEMP(K) = 304.34 PRESS = -76.3 Etot = -37714.3685 EKtot = 6261.5547 EPtot = -43975.9232 BOND = 128.1547 ANGLE = 262.0007 DIHED = 459.2309 1-4 NB = 124.2819 1-4 EEL = -1356.6847 VDWAALS = 5361.2746 EELEC = -48954.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.7256 VIRIAL = 3092.2583 VOLUME = 101056.3136 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 7930000 TIME(PS) = 16010.000 TEMP(K) = 301.98 PRESS = -19.7 Etot = -37987.9065 EKtot = 6213.0845 EPtot = -44200.9910 BOND = 124.8415 ANGLE = 261.2695 DIHED = 466.8733 1-4 NB = 126.7018 1-4 EEL = -1358.6489 VDWAALS = 5450.9156 EELEC = -49272.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2964.4112 VIRIAL = 3007.1881 VOLUME = 100611.3365 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 7940000 TIME(PS) = 16030.000 TEMP(K) = 299.11 PRESS = -187.3 Etot = -37879.4038 EKtot = 6153.9038 EPtot = -44033.3076 BOND = 135.2803 ANGLE = 263.2623 DIHED = 444.5939 1-4 NB = 117.8827 1-4 EEL = -1360.1986 VDWAALS = 5310.2841 EELEC = -48944.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.1468 VIRIAL = 3292.5907 VOLUME = 100756.2622 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 7950000 TIME(PS) = 16050.000 TEMP(K) = 303.33 PRESS = -154.0 Etot = -37760.6054 EKtot = 6240.8311 EPtot = -44001.4364 BOND = 147.9466 ANGLE = 247.8202 DIHED = 440.2700 1-4 NB = 118.3830 1-4 EEL = -1346.6047 VDWAALS = 5424.0767 EELEC = -49033.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.0320 VIRIAL = 3288.7218 VOLUME = 101288.5729 Density = 1.0363 ------------------------------------------------------------------------------ NSTEP = 7960000 TIME(PS) = 16070.000 TEMP(K) = 301.54 PRESS = 402.8 Etot = -37851.0876 EKtot = 6204.0063 EPtot = -44055.0939 BOND = 111.1275 ANGLE = 242.9737 DIHED = 453.5211 1-4 NB = 121.6421 1-4 EEL = -1352.2543 VDWAALS = 5533.9426 EELEC = -49166.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.3239 VIRIAL = 2052.7556 VOLUME = 100667.7819 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 7970000 TIME(PS) = 16090.000 TEMP(K) = 303.44 PRESS = -40.2 Etot = -37938.7329 EKtot = 6243.0503 EPtot = -44181.7832 BOND = 126.5456 ANGLE = 256.4505 DIHED = 458.9014 1-4 NB = 118.0581 1-4 EEL = -1344.9323 VDWAALS = 5482.1921 EELEC = -49278.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2975.9394 VIRIAL = 3063.4527 VOLUME = 100950.8497 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 7980000 TIME(PS) = 16110.000 TEMP(K) = 299.76 PRESS = 150.9 Etot = -37957.9988 EKtot = 6167.3135 EPtot = -44125.3123 BOND = 114.6420 ANGLE = 274.5839 DIHED = 449.3475 1-4 NB = 123.0282 1-4 EEL = -1345.6169 VDWAALS = 5439.7484 EELEC = -49181.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.3098 VIRIAL = 2604.4790 VOLUME = 101230.1510 Density = 1.0368 ------------------------------------------------------------------------------ NSTEP = 7990000 TIME(PS) = 16130.000 TEMP(K) = 305.71 PRESS = -332.2 Etot = -37785.6732 EKtot = 6289.8047 EPtot = -44075.4779 BOND = 128.1820 ANGLE = 262.4169 DIHED = 437.7361 1-4 NB = 113.2094 1-4 EEL = -1361.3112 VDWAALS = 5260.8403 EELEC = -48916.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3003.5067 VIRIAL = 3726.7420 VOLUME = 100827.9234 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 8000000 TIME(PS) = 16150.000 TEMP(K) = 291.92 PRESS = -18.8 Etot = -38015.4521 EKtot = 6006.1240 EPtot = -44021.5761 BOND = 133.1090 ANGLE = 268.2855 DIHED = 441.5640 1-4 NB = 122.9890 1-4 EEL = -1341.9251 VDWAALS = 5453.7505 EELEC = -49099.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2823.2138 VIRIAL = 2864.3488 VOLUME = 101137.4196 Density = 1.0378 ------------------------------------------------------------------------------ NSTEP = 8010000 TIME(PS) = 16170.000 TEMP(K) = 303.90 PRESS = 121.1 Etot = -37874.1866 EKtot = 6252.5400 EPtot = -44126.7267 BOND = 121.2363 ANGLE = 258.2166 DIHED = 433.3518 1-4 NB = 122.0909 1-4 EEL = -1348.0463 VDWAALS = 5505.2874 EELEC = -49218.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.3350 VIRIAL = 2700.9816 VOLUME = 101115.8312 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 8020000 TIME(PS) = 16190.000 TEMP(K) = 302.39 PRESS = -388.8 Etot = -37775.0365 EKtot = 6221.5361 EPtot = -43996.5726 BOND = 114.5946 ANGLE = 262.1888 DIHED = 453.9870 1-4 NB = 124.1685 1-4 EEL = -1338.9257 VDWAALS = 5344.8504 EELEC = -48957.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.2722 VIRIAL = 3752.1688 VOLUME = 101252.9977 Density = 1.0366 ------------------------------------------------------------------------------ NSTEP = 8030000 TIME(PS) = 16210.000 TEMP(K) = 299.05 PRESS = -78.5 Etot = -38087.3445 EKtot = 6152.7578 EPtot = -44240.1023 BOND = 120.6363 ANGLE = 269.6470 DIHED = 445.7342 1-4 NB = 122.9054 1-4 EEL = -1325.4124 VDWAALS = 5430.9092 EELEC = -49304.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.9372 VIRIAL = 3045.2153 VOLUME = 101025.5401 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 8040000 TIME(PS) = 16230.000 TEMP(K) = 294.82 PRESS = -244.3 Etot = -37949.5833 EKtot = 6065.7051 EPtot = -44015.2884 BOND = 133.3217 ANGLE = 253.8105 DIHED = 442.7192 1-4 NB = 123.4579 1-4 EEL = -1338.0925 VDWAALS = 5319.0598 EELEC = -48949.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.2827 VIRIAL = 3437.9904 VOLUME = 100988.9651 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 8050000 TIME(PS) = 16250.000 TEMP(K) = 300.91 PRESS = 350.1 Etot = -37854.1148 EKtot = 6191.0132 EPtot = -44045.1280 BOND = 129.6237 ANGLE = 259.1695 DIHED = 439.0702 1-4 NB = 125.5722 1-4 EEL = -1344.1230 VDWAALS = 5473.6377 EELEC = -49128.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.5668 VIRIAL = 2178.6152 VOLUME = 100655.4809 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 8060000 TIME(PS) = 16270.000 TEMP(K) = 301.99 PRESS = 104.5 Etot = -37926.0838 EKtot = 6213.2031 EPtot = -44139.2869 BOND = 122.2298 ANGLE = 260.6419 DIHED = 445.0568 1-4 NB = 124.9438 1-4 EEL = -1360.3893 VDWAALS = 5387.7761 EELEC = -49119.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.9883 VIRIAL = 2706.8114 VOLUME = 100683.1439 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 8070000 TIME(PS) = 16290.000 TEMP(K) = 299.94 PRESS = 202.7 Etot = -37868.2444 EKtot = 6171.0752 EPtot = -44039.3196 BOND = 144.9910 ANGLE = 262.2057 DIHED = 432.4925 1-4 NB = 115.5621 1-4 EEL = -1342.2449 VDWAALS = 5559.2808 EELEC = -49211.6068 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2946.0548 VIRIAL = 2502.3430 VOLUME = 101383.1458 Density = 1.0353 ------------------------------------------------------------------------------ NSTEP = 8080000 TIME(PS) = 16310.000 TEMP(K) = 298.32 PRESS = 348.8 Etot = -37904.1019 EKtot = 6137.7080 EPtot = -44041.8099 BOND = 137.2209 ANGLE = 242.2177 DIHED = 453.0419 1-4 NB = 120.8621 1-4 EEL = -1358.4358 VDWAALS = 5582.1408 EELEC = -49218.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.4187 VIRIAL = 2158.5864 VOLUME = 101038.4063 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 8090000 TIME(PS) = 16330.000 TEMP(K) = 293.54 PRESS = -159.9 Etot = -37913.3437 EKtot = 6039.3271 EPtot = -43952.6708 BOND = 119.9138 ANGLE = 242.3146 DIHED = 452.2617 1-4 NB = 123.0783 1-4 EEL = -1355.2299 VDWAALS = 5335.4480 EELEC = -48870.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2848.2253 VIRIAL = 3196.4853 VOLUME = 100881.6216 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 8100000 TIME(PS) = 16350.000 TEMP(K) = 300.22 PRESS = 149.4 Etot = -37889.1794 EKtot = 6176.9170 EPtot = -44066.0964 BOND = 130.2478 ANGLE = 259.4500 DIHED = 458.2588 1-4 NB = 124.2468 1-4 EEL = -1328.6852 VDWAALS = 5492.3360 EELEC = -49201.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.4789 VIRIAL = 2595.8959 VOLUME = 100634.4431 Density = 1.0430 ------------------------------------------------------------------------------ NSTEP = 8110000 TIME(PS) = 16370.000 TEMP(K) = 299.21 PRESS = -461.7 Etot = -37694.8496 EKtot = 6156.0986 EPtot = -43850.9482 BOND = 131.8475 ANGLE = 247.2026 DIHED = 455.0744 1-4 NB = 121.2384 1-4 EEL = -1349.7072 VDWAALS = 5228.5708 EELEC = -48685.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.2004 VIRIAL = 3907.0812 VOLUME = 100905.8680 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 8120000 TIME(PS) = 16390.000 TEMP(K) = 301.50 PRESS = 101.0 Etot = -37835.1795 EKtot = 6203.0957 EPtot = -44038.2752 BOND = 138.3705 ANGLE = 267.8996 DIHED = 465.5443 1-4 NB = 115.3049 1-4 EEL = -1361.8224 VDWAALS = 5448.6829 EELEC = -49112.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.6753 VIRIAL = 2737.5575 VOLUME = 100476.9940 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 8130000 TIME(PS) = 16410.000 TEMP(K) = 297.34 PRESS = -127.7 Etot = -38150.3637 EKtot = 6117.6279 EPtot = -44267.9916 BOND = 122.7132 ANGLE = 256.2686 DIHED = 439.9937 1-4 NB = 124.0367 1-4 EEL = -1327.4063 VDWAALS = 5354.8891 EELEC = -49238.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2831.2899 VIRIAL = 3108.1631 VOLUME = 100453.8312 Density = 1.0449 ------------------------------------------------------------------------------ NSTEP = 8140000 TIME(PS) = 16430.000 TEMP(K) = 303.96 PRESS = -15.5 Etot = -37770.5991 EKtot = 6253.8462 EPtot = -44024.4453 BOND = 123.2789 ANGLE = 270.5799 DIHED = 440.7942 1-4 NB = 119.8190 1-4 EEL = -1330.1634 VDWAALS = 5462.8940 EELEC = -49111.6479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.3382 VIRIAL = 2975.1691 VOLUME = 100929.3916 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 8150000 TIME(PS) = 16450.000 TEMP(K) = 303.40 PRESS = -413.4 Etot = -37913.5543 EKtot = 6242.2188 EPtot = -44155.7731 BOND = 123.5511 ANGLE = 254.4279 DIHED = 452.9981 1-4 NB = 115.0526 1-4 EEL = -1345.3879 VDWAALS = 5302.3777 EELEC = -49058.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.8580 VIRIAL = 3820.5476 VOLUME = 101021.9337 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 8160000 TIME(PS) = 16470.000 TEMP(K) = 302.01 PRESS = 267.9 Etot = -37860.4040 EKtot = 6213.6382 EPtot = -44074.0422 BOND = 126.7506 ANGLE = 258.6277 DIHED = 452.4845 1-4 NB = 119.4853 1-4 EEL = -1350.9994 VDWAALS = 5506.0103 EELEC = -49186.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.1844 VIRIAL = 2372.3891 VOLUME = 100946.3606 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 8170000 TIME(PS) = 16490.000 TEMP(K) = 303.65 PRESS = 73.5 Etot = -37957.0812 EKtot = 6247.4053 EPtot = -44204.4865 BOND = 131.9871 ANGLE = 251.4910 DIHED = 465.4452 1-4 NB = 122.5874 1-4 EEL = -1333.9029 VDWAALS = 5518.4338 EELEC = -49360.5281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.1353 VIRIAL = 2728.9069 VOLUME = 100942.1356 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 8180000 TIME(PS) = 16510.000 TEMP(K) = 300.03 PRESS = 212.5 Etot = -37927.2823 EKtot = 6173.0073 EPtot = -44100.2896 BOND = 146.8354 ANGLE = 250.4240 DIHED = 454.2538 1-4 NB = 121.9832 1-4 EEL = -1341.3788 VDWAALS = 5529.8999 EELEC = -49262.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.7167 VIRIAL = 2491.4451 VOLUME = 100976.1635 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 8190000 TIME(PS) = 16530.000 TEMP(K) = 301.33 PRESS = -51.5 Etot = -37938.0103 EKtot = 6199.6177 EPtot = -44137.6280 BOND = 139.2330 ANGLE = 237.4760 DIHED = 452.3176 1-4 NB = 116.7773 1-4 EEL = -1337.5859 VDWAALS = 5446.2905 EELEC = -49192.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2979.9110 VIRIAL = 3091.9331 VOLUME = 100771.2355 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 8200000 TIME(PS) = 16550.000 TEMP(K) = 299.35 PRESS = -289.0 Etot = -37703.9963 EKtot = 6158.9570 EPtot = -43862.9533 BOND = 122.9636 ANGLE = 260.2027 DIHED = 461.3585 1-4 NB = 123.3365 1-4 EEL = -1339.1967 VDWAALS = 5285.1313 EELEC = -48776.7491 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.1065 VIRIAL = 3563.1204 VOLUME = 100977.3781 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 8210000 TIME(PS) = 16570.000 TEMP(K) = 296.28 PRESS = -26.7 Etot = -38077.3386 EKtot = 6095.7637 EPtot = -44173.1023 BOND = 119.6493 ANGLE = 260.2300 DIHED = 456.7865 1-4 NB = 111.0883 1-4 EEL = -1335.6916 VDWAALS = 5401.6448 EELEC = -49186.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.0539 VIRIAL = 2969.2722 VOLUME = 100975.8401 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 8220000 TIME(PS) = 16590.000 TEMP(K) = 296.91 PRESS = 165.7 Etot = -37925.1739 EKtot = 6108.7231 EPtot = -44033.8970 BOND = 139.7184 ANGLE = 257.7704 DIHED = 449.2142 1-4 NB = 128.4200 1-4 EEL = -1344.6230 VDWAALS = 5469.9834 EELEC = -49134.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.9885 VIRIAL = 2539.5710 VOLUME = 100487.3617 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 8230000 TIME(PS) = 16610.000 TEMP(K) = 299.30 PRESS = -164.2 Etot = -37939.6681 EKtot = 6157.8228 EPtot = -44097.4908 BOND = 122.6094 ANGLE = 245.3325 DIHED = 440.1063 1-4 NB = 124.4503 1-4 EEL = -1325.6436 VDWAALS = 5385.4167 EELEC = -49089.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.8187 VIRIAL = 3247.1378 VOLUME = 100762.4428 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 8240000 TIME(PS) = 16630.000 TEMP(K) = 304.78 PRESS = 71.9 Etot = -37796.9018 EKtot = 6270.6572 EPtot = -44067.5590 BOND = 113.1378 ANGLE = 258.8365 DIHED = 445.4268 1-4 NB = 122.2846 1-4 EEL = -1340.2233 VDWAALS = 5450.3209 EELEC = -49117.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.6052 VIRIAL = 2775.2265 VOLUME = 100682.1704 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 8250000 TIME(PS) = 16650.000 TEMP(K) = 302.35 PRESS = 35.4 Etot = -37811.5526 EKtot = 6220.7485 EPtot = -44032.3012 BOND = 126.7382 ANGLE = 239.0857 DIHED = 454.0723 1-4 NB = 117.2487 1-4 EEL = -1329.5127 VDWAALS = 5382.9191 EELEC = -49022.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.4657 VIRIAL = 2815.6116 VOLUME = 100527.7295 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 8260000 TIME(PS) = 16670.000 TEMP(K) = 303.44 PRESS = 40.5 Etot = -37919.5263 EKtot = 6243.1387 EPtot = -44162.6650 BOND = 121.8707 ANGLE = 260.8800 DIHED = 444.3959 1-4 NB = 121.9962 1-4 EEL = -1350.9297 VDWAALS = 5416.5911 EELEC = -49177.4692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.7698 VIRIAL = 2890.6542 VOLUME = 100726.0510 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 8270000 TIME(PS) = 16690.000 TEMP(K) = 295.26 PRESS = 388.9 Etot = -38076.2878 EKtot = 6074.8667 EPtot = -44151.1545 BOND = 136.7404 ANGLE = 252.8719 DIHED = 445.9265 1-4 NB = 119.3104 1-4 EEL = -1354.7141 VDWAALS = 5429.9161 EELEC = -49181.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.2692 VIRIAL = 2105.4405 VOLUME = 100259.8412 Density = 1.0469 ------------------------------------------------------------------------------ NSTEP = 8280000 TIME(PS) = 16710.000 TEMP(K) = 298.79 PRESS = -207.4 Etot = -38204.8233 EKtot = 6147.3994 EPtot = -44352.2227 BOND = 114.6174 ANGLE = 240.1778 DIHED = 438.7290 1-4 NB = 121.9404 1-4 EEL = -1334.2511 VDWAALS = 5449.2131 EELEC = -49382.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.2086 VIRIAL = 3324.3165 VOLUME = 100729.4327 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 8290000 TIME(PS) = 16730.000 TEMP(K) = 299.37 PRESS = -255.5 Etot = -37824.8472 EKtot = 6159.2749 EPtot = -43984.1221 BOND = 137.4497 ANGLE = 247.8411 DIHED = 435.3217 1-4 NB = 122.3040 1-4 EEL = -1354.7802 VDWAALS = 5251.4647 EELEC = -48823.7231 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.9938 VIRIAL = 3411.8811 VOLUME = 100754.6496 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 8300000 TIME(PS) = 16750.000 TEMP(K) = 296.30 PRESS = -522.3 Etot = -37937.6036 EKtot = 6096.1797 EPtot = -44033.7833 BOND = 140.4191 ANGLE = 245.2553 DIHED = 435.4151 1-4 NB = 123.5949 1-4 EEL = -1350.7421 VDWAALS = 5161.3115 EELEC = -48789.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.1452 VIRIAL = 4014.9574 VOLUME = 100797.5657 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 8310000 TIME(PS) = 16770.000 TEMP(K) = 299.08 PRESS = -152.3 Etot = -37926.2705 EKtot = 6153.3926 EPtot = -44079.6631 BOND = 117.1203 ANGLE = 252.1594 DIHED = 437.5702 1-4 NB = 115.0099 1-4 EEL = -1339.4248 VDWAALS = 5264.5186 EELEC = -48926.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.0494 VIRIAL = 3274.3726 VOLUME = 101060.5308 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 8320000 TIME(PS) = 16790.000 TEMP(K) = 294.53 PRESS = -81.1 Etot = -38128.9953 EKtot = 6059.7100 EPtot = -44188.7053 BOND = 141.4043 ANGLE = 261.4091 DIHED = 454.7997 1-4 NB = 120.3915 1-4 EEL = -1335.9428 VDWAALS = 5515.7688 EELEC = -49346.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2853.7989 VIRIAL = 3030.5588 VOLUME = 101003.8610 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 8330000 TIME(PS) = 16810.000 TEMP(K) = 301.30 PRESS = 191.7 Etot = -37882.4938 EKtot = 6199.0098 EPtot = -44081.5035 BOND = 145.7556 ANGLE = 257.9611 DIHED = 450.0467 1-4 NB = 121.6728 1-4 EEL = -1347.9740 VDWAALS = 5485.0787 EELEC = -49194.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.7964 VIRIAL = 2537.9104 VOLUME = 100698.0349 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 8340000 TIME(PS) = 16830.000 TEMP(K) = 302.47 PRESS = 2.2 Etot = -37749.9556 EKtot = 6223.2207 EPtot = -43973.1763 BOND = 148.0084 ANGLE = 245.3100 DIHED = 443.1525 1-4 NB = 123.0461 1-4 EEL = -1357.2732 VDWAALS = 5374.0764 EELEC = -48949.4965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.6653 VIRIAL = 2938.7868 VOLUME = 100741.7293 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 8350000 TIME(PS) = 16850.000 TEMP(K) = 304.21 PRESS = 204.0 Etot = -37703.2007 EKtot = 6259.0312 EPtot = -43962.2319 BOND = 136.7565 ANGLE = 265.3684 DIHED = 453.2554 1-4 NB = 117.5960 1-4 EEL = -1351.5134 VDWAALS = 5457.0042 EELEC = -49040.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.7694 VIRIAL = 2478.9647 VOLUME = 100973.5189 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 8360000 TIME(PS) = 16870.000 TEMP(K) = 302.12 PRESS = -36.9 Etot = -37839.8769 EKtot = 6215.9312 EPtot = -44055.8080 BOND = 147.7990 ANGLE = 256.1129 DIHED = 441.9157 1-4 NB = 116.8431 1-4 EEL = -1342.4734 VDWAALS = 5375.2210 EELEC = -49051.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.3217 VIRIAL = 3025.5515 VOLUME = 100686.8895 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 8370000 TIME(PS) = 16890.000 TEMP(K) = 298.99 PRESS = 124.7 Etot = -37925.6990 EKtot = 6151.6162 EPtot = -44077.3152 BOND = 125.7562 ANGLE = 262.9743 DIHED = 453.6042 1-4 NB = 122.5022 1-4 EEL = -1338.5062 VDWAALS = 5457.4394 EELEC = -49161.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.4543 VIRIAL = 2685.0257 VOLUME = 100834.4889 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 8380000 TIME(PS) = 16910.000 TEMP(K) = 301.54 PRESS = -121.3 Etot = -37856.9631 EKtot = 6204.0864 EPtot = -44061.0495 BOND = 124.2630 ANGLE = 283.9204 DIHED = 458.4997 1-4 NB = 122.2157 1-4 EEL = -1330.8271 VDWAALS = 5427.6787 EELEC = -49146.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.4665 VIRIAL = 3177.1028 VOLUME = 100646.1834 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 8390000 TIME(PS) = 16930.000 TEMP(K) = 296.46 PRESS = 43.1 Etot = -37972.3761 EKtot = 6099.4399 EPtot = -44071.8160 BOND = 138.6504 ANGLE = 282.4709 DIHED = 437.9721 1-4 NB = 115.3732 1-4 EEL = -1347.5083 VDWAALS = 5400.1391 EELEC = -49098.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.3052 VIRIAL = 2847.4612 VOLUME = 100838.8371 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 8400000 TIME(PS) = 16950.000 TEMP(K) = 300.65 PRESS = 255.5 Etot = -37945.2409 EKtot = 6185.6509 EPtot = -44130.8918 BOND = 126.6033 ANGLE = 263.9877 DIHED = 455.9498 1-4 NB = 122.5414 1-4 EEL = -1341.7955 VDWAALS = 5482.1847 EELEC = -49240.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.7923 VIRIAL = 2387.7533 VOLUME = 100788.7168 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 8410000 TIME(PS) = 16970.000 TEMP(K) = 305.37 PRESS = -423.0 Etot = -37757.1592 EKtot = 6282.8423 EPtot = -44040.0015 BOND = 119.0533 ANGLE = 254.0558 DIHED = 457.1951 1-4 NB = 117.9631 1-4 EEL = -1341.3813 VDWAALS = 5276.8254 EELEC = -48923.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2921.0252 VIRIAL = 3840.6275 VOLUME = 100686.9305 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 8420000 TIME(PS) = 16990.000 TEMP(K) = 299.75 PRESS = 376.6 Etot = -38139.3487 EKtot = 6167.1089 EPtot = -44306.4576 BOND = 130.5183 ANGLE = 249.6772 DIHED = 450.9951 1-4 NB = 118.4431 1-4 EEL = -1347.1336 VDWAALS = 5557.4650 EELEC = -49466.4228 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.5841 VIRIAL = 2068.8259 VOLUME = 100683.3560 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 8430000 TIME(PS) = 17010.000 TEMP(K) = 298.90 PRESS = 16.3 Etot = -37889.2540 EKtot = 6149.6963 EPtot = -44038.9503 BOND = 119.1118 ANGLE = 263.6071 DIHED = 452.8141 1-4 NB = 121.8793 1-4 EEL = -1350.0556 VDWAALS = 5444.9932 EELEC = -49091.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.9445 VIRIAL = 2901.2499 VOLUME = 101350.9890 Density = 1.0356 ------------------------------------------------------------------------------ NSTEP = 8440000 TIME(PS) = 17030.000 TEMP(K) = 306.72 PRESS = -80.7 Etot = -37839.1175 EKtot = 6310.6582 EPtot = -44149.7757 BOND = 123.2609 ANGLE = 249.1964 DIHED = 461.0783 1-4 NB = 126.0860 1-4 EEL = -1348.6755 VDWAALS = 5323.7214 EELEC = -49084.4431 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3005.6532 VIRIAL = 3181.1508 VOLUME = 100768.5155 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 8450000 TIME(PS) = 17050.000 TEMP(K) = 299.24 PRESS = 82.6 Etot = -38051.6640 EKtot = 6156.7061 EPtot = -44208.3701 BOND = 131.6125 ANGLE = 248.7906 DIHED = 452.7009 1-4 NB = 115.4832 1-4 EEL = -1347.6925 VDWAALS = 5600.6274 EELEC = -49409.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.1623 VIRIAL = 2727.2441 VOLUME = 100904.1964 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 8460000 TIME(PS) = 17070.000 TEMP(K) = 301.24 PRESS = -506.8 Etot = -37997.3578 EKtot = 6197.7466 EPtot = -44195.1044 BOND = 122.4315 ANGLE = 258.2984 DIHED = 448.2237 1-4 NB = 122.5712 1-4 EEL = -1342.0911 VDWAALS = 5351.8701 EELEC = -49156.4082 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.6311 VIRIAL = 4005.4932 VOLUME = 101148.1684 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 8470000 TIME(PS) = 17090.000 TEMP(K) = 302.03 PRESS = -183.8 Etot = -37847.5887 EKtot = 6214.1792 EPtot = -44061.7679 BOND = 125.3590 ANGLE = 238.9456 DIHED = 461.7312 1-4 NB = 119.5069 1-4 EEL = -1323.1731 VDWAALS = 5353.3880 EELEC = -49037.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.3361 VIRIAL = 3345.1291 VOLUME = 100747.6934 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 8480000 TIME(PS) = 17110.000 TEMP(K) = 302.74 PRESS = -300.4 Etot = -37842.1529 EKtot = 6228.7368 EPtot = -44070.8897 BOND = 132.4864 ANGLE = 249.6707 DIHED = 454.2791 1-4 NB = 123.3382 1-4 EEL = -1335.4273 VDWAALS = 5387.0720 EELEC = -49082.3089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2953.8643 VIRIAL = 3609.0224 VOLUME = 101001.8148 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 8490000 TIME(PS) = 17130.000 TEMP(K) = 299.97 PRESS = 136.8 Etot = -37810.2358 EKtot = 6171.6787 EPtot = -43981.9145 BOND = 134.1207 ANGLE = 266.9764 DIHED = 444.2643 1-4 NB = 112.6936 1-4 EEL = -1341.8251 VDWAALS = 5473.0864 EELEC = -49071.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2960.7047 VIRIAL = 2662.5052 VOLUME = 100955.4282 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 8500000 TIME(PS) = 17150.000 TEMP(K) = 296.47 PRESS = -175.4 Etot = -38099.2863 EKtot = 6099.6069 EPtot = -44198.8932 BOND = 129.7981 ANGLE = 257.8580 DIHED = 463.0645 1-4 NB = 120.5187 1-4 EEL = -1353.9733 VDWAALS = 5474.5338 EELEC = -49290.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.6648 VIRIAL = 3280.0889 VOLUME = 100724.7042 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 8510000 TIME(PS) = 17170.000 TEMP(K) = 299.11 PRESS = 188.6 Etot = -37771.7223 EKtot = 6153.9805 EPtot = -43925.7028 BOND = 121.2115 ANGLE = 260.9972 DIHED = 437.0910 1-4 NB = 120.5356 1-4 EEL = -1345.6479 VDWAALS = 5420.3209 EELEC = -48940.2111 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.3716 VIRIAL = 2472.6807 VOLUME = 100856.6059 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 8520000 TIME(PS) = 17190.000 TEMP(K) = 303.50 PRESS = -210.8 Etot = -37817.9917 EKtot = 6244.3110 EPtot = -44062.3027 BOND = 127.3450 ANGLE = 258.9601 DIHED = 449.5416 1-4 NB = 121.9442 1-4 EEL = -1340.7502 VDWAALS = 5421.7120 EELEC = -49101.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2962.8098 VIRIAL = 3421.6908 VOLUME = 100810.2602 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 8530000 TIME(PS) = 17210.000 TEMP(K) = 296.48 PRESS = 52.2 Etot = -38108.5603 EKtot = 6099.8740 EPtot = -44208.4343 BOND = 126.4714 ANGLE = 281.6402 DIHED = 440.2018 1-4 NB = 119.1205 1-4 EEL = -1348.4679 VDWAALS = 5442.2958 EELEC = -49269.6962 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2868.4962 VIRIAL = 2755.1864 VOLUME = 100543.2940 Density = 1.0439 ------------------------------------------------------------------------------ NSTEP = 8540000 TIME(PS) = 17230.000 TEMP(K) = 301.26 PRESS = -363.2 Etot = -37815.0016 EKtot = 6198.1514 EPtot = -44013.1530 BOND = 114.8058 ANGLE = 286.8146 DIHED = 435.9550 1-4 NB = 122.5300 1-4 EEL = -1344.4925 VDWAALS = 5237.5798 EELEC = -48866.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.1234 VIRIAL = 3708.5919 VOLUME = 100806.1074 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 8550000 TIME(PS) = 17250.000 TEMP(K) = 297.52 PRESS = 57.3 Etot = -37929.8943 EKtot = 6121.2056 EPtot = -44051.0999 BOND = 126.5105 ANGLE = 273.4388 DIHED = 452.6595 1-4 NB = 125.0721 1-4 EEL = -1343.2148 VDWAALS = 5394.7147 EELEC = -49080.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.5003 VIRIAL = 2780.7571 VOLUME = 100916.1024 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 8560000 TIME(PS) = 17270.000 TEMP(K) = 300.96 PRESS = 356.6 Etot = -37746.3516 EKtot = 6191.9858 EPtot = -43938.3374 BOND = 122.0170 ANGLE = 262.8603 DIHED = 441.3732 1-4 NB = 127.4410 1-4 EEL = -1343.7817 VDWAALS = 5416.5388 EELEC = -48964.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.3754 VIRIAL = 2152.3646 VOLUME = 100782.5025 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 8570000 TIME(PS) = 17290.000 TEMP(K) = 301.12 PRESS = 84.1 Etot = -37955.9068 EKtot = 6195.3569 EPtot = -44151.2637 BOND = 127.6374 ANGLE = 245.3416 DIHED = 441.2354 1-4 NB = 123.9672 1-4 EEL = -1328.7627 VDWAALS = 5498.9994 EELEC = -49259.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.5151 VIRIAL = 2762.2480 VOLUME = 100397.1815 Density = 1.0455 ------------------------------------------------------------------------------ NSTEP = 8580000 TIME(PS) = 17310.000 TEMP(K) = 299.41 PRESS = -168.9 Etot = -37755.7476 EKtot = 6160.0908 EPtot = -43915.8384 BOND = 150.8002 ANGLE = 267.1227 DIHED = 439.5266 1-4 NB = 119.9615 1-4 EEL = -1344.4322 VDWAALS = 5223.8904 EELEC = -48772.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.0878 VIRIAL = 3299.6441 VOLUME = 100785.5015 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 8590000 TIME(PS) = 17330.000 TEMP(K) = 301.53 PRESS = 11.6 Etot = -37859.4353 EKtot = 6203.8726 EPtot = -44063.3078 BOND = 130.5724 ANGLE = 252.7315 DIHED = 453.1757 1-4 NB = 121.5563 1-4 EEL = -1327.3298 VDWAALS = 5371.0638 EELEC = -49065.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2946.0462 VIRIAL = 2920.8891 VOLUME = 100629.3148 Density = 1.0430 ------------------------------------------------------------------------------ NSTEP = 8600000 TIME(PS) = 17350.000 TEMP(K) = 305.66 PRESS = -129.0 Etot = -37702.7990 EKtot = 6288.7817 EPtot = -43991.5808 BOND = 126.0577 ANGLE = 265.6922 DIHED = 440.9361 1-4 NB = 127.8126 1-4 EEL = -1344.9676 VDWAALS = 5289.4185 EELEC = -48896.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2974.6695 VIRIAL = 3255.0134 VOLUME = 100657.1186 Density = 1.0428 ------------------------------------------------------------------------------ NSTEP = 8610000 TIME(PS) = 17370.000 TEMP(K) = 305.24 PRESS = 58.6 Etot = -37618.4501 EKtot = 6280.1045 EPtot = -43898.5546 BOND = 127.6866 ANGLE = 263.7363 DIHED = 446.8156 1-4 NB = 121.8107 1-4 EEL = -1358.8635 VDWAALS = 5349.3825 EELEC = -48849.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.3672 VIRIAL = 2842.0246 VOLUME = 100613.1429 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 8620000 TIME(PS) = 17390.000 TEMP(K) = 303.05 PRESS = 186.5 Etot = -37689.5595 EKtot = 6234.9717 EPtot = -43924.5312 BOND = 127.9007 ANGLE = 277.3392 DIHED = 440.0911 1-4 NB = 118.4909 1-4 EEL = -1358.0544 VDWAALS = 5450.4282 EELEC = -48980.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.5614 VIRIAL = 2508.6631 VOLUME = 101045.5731 Density = 1.0387 ------------------------------------------------------------------------------ NSTEP = 8630000 TIME(PS) = 17410.000 TEMP(K) = 298.26 PRESS = 122.3 Etot = -37956.4889 EKtot = 6136.5273 EPtot = -44093.0162 BOND = 143.3066 ANGLE = 262.5399 DIHED = 435.7694 1-4 NB = 116.7389 1-4 EEL = -1345.8315 VDWAALS = 5524.9073 EELEC = -49230.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2957.0196 VIRIAL = 2691.1401 VOLUME = 100684.0456 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 8640000 TIME(PS) = 17430.000 TEMP(K) = 299.11 PRESS = 274.1 Etot = -38004.4156 EKtot = 6153.9609 EPtot = -44158.3765 BOND = 147.9238 ANGLE = 243.4728 DIHED = 445.6751 1-4 NB = 125.8485 1-4 EEL = -1369.6182 VDWAALS = 5478.3512 EELEC = -49230.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.5615 VIRIAL = 2346.5584 VOLUME = 100528.4433 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 8650000 TIME(PS) = 17450.000 TEMP(K) = 302.30 PRESS = 193.0 Etot = -37864.6252 EKtot = 6219.7275 EPtot = -44084.3528 BOND = 125.1838 ANGLE = 274.2673 DIHED = 449.9329 1-4 NB = 114.3389 1-4 EEL = -1336.5116 VDWAALS = 5515.5930 EELEC = -49227.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.6571 VIRIAL = 2499.6347 VOLUME = 101055.0097 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 8660000 TIME(PS) = 17470.000 TEMP(K) = 294.77 PRESS = -161.0 Etot = -37998.7242 EKtot = 6064.7554 EPtot = -44063.4795 BOND = 128.5874 ANGLE = 246.6907 DIHED = 454.7651 1-4 NB = 125.6942 1-4 EEL = -1350.0809 VDWAALS = 5345.8573 EELEC = -49014.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.0046 VIRIAL = 3213.6992 VOLUME = 100625.3501 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 8670000 TIME(PS) = 17490.000 TEMP(K) = 298.74 PRESS = -197.8 Etot = -37894.5500 EKtot = 6146.3345 EPtot = -44040.8845 BOND = 152.0205 ANGLE = 264.0203 DIHED = 440.9836 1-4 NB = 116.4525 1-4 EEL = -1343.5226 VDWAALS = 5287.3247 EELEC = -48958.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.3187 VIRIAL = 3354.4897 VOLUME = 100953.7634 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 8680000 TIME(PS) = 17510.000 TEMP(K) = 302.45 PRESS = -231.3 Etot = -38003.9593 EKtot = 6222.7349 EPtot = -44226.6941 BOND = 126.6472 ANGLE = 250.5560 DIHED = 444.0623 1-4 NB = 121.9096 1-4 EEL = -1349.8031 VDWAALS = 5519.3897 EELEC = -49339.4557 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.7422 VIRIAL = 3381.8800 VOLUME = 100756.1818 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 8690000 TIME(PS) = 17530.000 TEMP(K) = 297.66 PRESS = -282.2 Etot = -38021.9798 EKtot = 6124.1128 EPtot = -44146.0926 BOND = 133.6219 ANGLE = 275.6930 DIHED = 449.2939 1-4 NB = 117.5908 1-4 EEL = -1347.5300 VDWAALS = 5366.2770 EELEC = -49141.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.6314 VIRIAL = 3503.1609 VOLUME = 100698.4481 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 8700000 TIME(PS) = 17550.000 TEMP(K) = 297.98 PRESS = 246.2 Etot = -37778.3037 EKtot = 6130.7100 EPtot = -43909.0136 BOND = 131.7637 ANGLE = 260.2952 DIHED = 437.0302 1-4 NB = 121.0969 1-4 EEL = -1333.0596 VDWAALS = 5442.5870 EELEC = -48968.7271 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.1516 VIRIAL = 2342.0073 VOLUME = 100666.9098 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 8710000 TIME(PS) = 17570.000 TEMP(K) = 295.26 PRESS = -17.8 Etot = -37999.3668 EKtot = 6074.8252 EPtot = -44074.1920 BOND = 121.3727 ANGLE = 247.4274 DIHED = 429.8251 1-4 NB = 112.0189 1-4 EEL = -1325.3924 VDWAALS = 5346.1021 EELEC = -49005.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2876.4019 VIRIAL = 2915.1519 VOLUME = 100722.6489 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 8720000 TIME(PS) = 17590.000 TEMP(K) = 294.73 PRESS = 46.7 Etot = -37971.5735 EKtot = 6063.8755 EPtot = -44035.4490 BOND = 120.8009 ANGLE = 279.7852 DIHED = 447.6860 1-4 NB = 124.3986 1-4 EEL = -1333.0921 VDWAALS = 5400.9763 EELEC = -49076.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2816.8918 VIRIAL = 2715.3748 VOLUME = 100736.6026 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 8730000 TIME(PS) = 17610.000 TEMP(K) = 299.75 PRESS = -176.3 Etot = -37744.8544 EKtot = 6167.2476 EPtot = -43912.1020 BOND = 150.4908 ANGLE = 268.8112 DIHED = 451.3945 1-4 NB = 114.7840 1-4 EEL = -1348.7949 VDWAALS = 5259.6982 EELEC = -48808.4859 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.8415 VIRIAL = 3328.0790 VOLUME = 100949.9776 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 8740000 TIME(PS) = 17630.000 TEMP(K) = 302.73 PRESS = 171.3 Etot = -37837.9337 EKtot = 6228.4697 EPtot = -44066.4034 BOND = 132.0507 ANGLE = 292.2502 DIHED = 445.8379 1-4 NB = 122.2670 1-4 EEL = -1371.5382 VDWAALS = 5422.2904 EELEC = -49109.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.8182 VIRIAL = 2587.7801 VOLUME = 100617.2962 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 8750000 TIME(PS) = 17650.000 TEMP(K) = 294.01 PRESS = -169.7 Etot = -38109.1619 EKtot = 6049.1099 EPtot = -44158.2718 BOND = 134.5743 ANGLE = 255.3299 DIHED = 444.3432 1-4 NB = 121.5077 1-4 EEL = -1366.5721 VDWAALS = 5363.1374 EELEC = -49110.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2804.5850 VIRIAL = 3174.2480 VOLUME = 100904.8756 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 8760000 TIME(PS) = 17670.000 TEMP(K) = 297.10 PRESS = -167.6 Etot = -38104.2347 EKtot = 6112.6489 EPtot = -44216.8837 BOND = 126.3124 ANGLE = 274.9127 DIHED = 440.6990 1-4 NB = 119.0496 1-4 EEL = -1352.3830 VDWAALS = 5371.6573 EELEC = -49197.1317 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2869.5073 VIRIAL = 3235.2669 VOLUME = 101103.5924 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 8770000 TIME(PS) = 17690.000 TEMP(K) = 300.50 PRESS = -265.6 Etot = -38004.2661 EKtot = 6182.6289 EPtot = -44186.8950 BOND = 118.5314 ANGLE = 268.7662 DIHED = 437.8405 1-4 NB = 122.3529 1-4 EEL = -1348.7961 VDWAALS = 5351.4164 EELEC = -49137.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.5333 VIRIAL = 3507.4912 VOLUME = 100770.1149 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 8780000 TIME(PS) = 17710.000 TEMP(K) = 294.83 PRESS = 4.2 Etot = -38130.1693 EKtot = 6065.9961 EPtot = -44196.1654 BOND = 117.3032 ANGLE = 277.9940 DIHED = 446.0403 1-4 NB = 124.2561 1-4 EEL = -1354.3263 VDWAALS = 5530.1204 EELEC = -49337.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.1355 VIRIAL = 2881.9603 VOLUME = 100511.8873 Density = 1.0443 ------------------------------------------------------------------------------ NSTEP = 8790000 TIME(PS) = 17730.000 TEMP(K) = 299.21 PRESS = -358.1 Etot = -37919.8295 EKtot = 6155.9917 EPtot = -44075.8212 BOND = 129.2450 ANGLE = 258.1117 DIHED = 446.5602 1-4 NB = 121.3247 1-4 EEL = -1350.1257 VDWAALS = 5266.9133 EELEC = -48947.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.8133 VIRIAL = 3670.9903 VOLUME = 100788.8046 Density = 1.0414 ------------------------------------------------------------------------------ NSTEP = 8800000 TIME(PS) = 17750.000 TEMP(K) = 301.00 PRESS = -277.0 Etot = -37916.0062 EKtot = 6192.8438 EPtot = -44108.8499 BOND = 104.5972 ANGLE = 272.5873 DIHED = 441.6160 1-4 NB = 117.2783 1-4 EEL = -1331.7427 VDWAALS = 5402.0103 EELEC = -49115.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.8922 VIRIAL = 3493.4313 VOLUME = 100561.4696 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 8810000 TIME(PS) = 17770.000 TEMP(K) = 299.21 PRESS = -390.7 Etot = -38062.2040 EKtot = 6156.0884 EPtot = -44218.2924 BOND = 129.9883 ANGLE = 249.5874 DIHED = 447.1459 1-4 NB = 123.0644 1-4 EEL = -1348.5940 VDWAALS = 5382.6309 EELEC = -49202.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.8996 VIRIAL = 3774.6569 VOLUME = 100972.8936 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 8820000 TIME(PS) = 17790.000 TEMP(K) = 298.48 PRESS = -591.5 Etot = -37955.9878 EKtot = 6141.1079 EPtot = -44097.0957 BOND = 147.3890 ANGLE = 247.1586 DIHED = 446.7037 1-4 NB = 114.3012 1-4 EEL = -1359.1534 VDWAALS = 5224.2937 EELEC = -48917.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.8733 VIRIAL = 4199.8596 VOLUME = 101156.0738 Density = 1.0376 ------------------------------------------------------------------------------ NSTEP = 8830000 TIME(PS) = 17810.000 TEMP(K) = 300.86 PRESS = -11.6 Etot = -37969.7820 EKtot = 6190.0034 EPtot = -44159.7854 BOND = 134.6199 ANGLE = 252.0848 DIHED = 435.7020 1-4 NB = 118.8946 1-4 EEL = -1327.6672 VDWAALS = 5419.4516 EELEC = -49192.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2948.1619 VIRIAL = 2973.5404 VOLUME = 100909.0034 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 8840000 TIME(PS) = 17830.000 TEMP(K) = 298.92 PRESS = 6.3 Etot = -37848.0918 EKtot = 6150.0107 EPtot = -43998.1025 BOND = 154.2023 ANGLE = 254.4881 DIHED = 444.2974 1-4 NB = 116.3803 1-4 EEL = -1347.3458 VDWAALS = 5427.1831 EELEC = -49047.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.2783 VIRIAL = 2859.5849 VOLUME = 101172.7221 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 8850000 TIME(PS) = 17850.000 TEMP(K) = 300.96 PRESS = -324.6 Etot = -37831.9957 EKtot = 6192.0259 EPtot = -44024.0215 BOND = 125.0214 ANGLE = 272.9701 DIHED = 447.8956 1-4 NB = 127.1960 1-4 EEL = -1351.4614 VDWAALS = 5292.1559 EELEC = -48937.7991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.0629 VIRIAL = 3616.5739 VOLUME = 100953.7762 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 8860000 TIME(PS) = 17870.000 TEMP(K) = 300.65 PRESS = -353.7 Etot = -37988.9093 EKtot = 6185.7314 EPtot = -44174.6408 BOND = 126.9678 ANGLE = 253.3763 DIHED = 437.8236 1-4 NB = 127.8223 1-4 EEL = -1338.1108 VDWAALS = 5301.9268 EELEC = -49084.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.2379 VIRIAL = 3674.3136 VOLUME = 100713.1104 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 8870000 TIME(PS) = 17890.000 TEMP(K) = 298.44 PRESS = -393.6 Etot = -37975.2935 EKtot = 6140.1187 EPtot = -44115.4121 BOND = 138.9516 ANGLE = 267.8352 DIHED = 449.5062 1-4 NB = 121.9739 1-4 EEL = -1334.9667 VDWAALS = 5347.5995 EELEC = -49106.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.9063 VIRIAL = 3725.4974 VOLUME = 100910.1115 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 8880000 TIME(PS) = 17910.000 TEMP(K) = 295.64 PRESS = 40.9 Etot = -37937.3787 EKtot = 6082.6489 EPtot = -44020.0277 BOND = 130.2724 ANGLE = 257.9650 DIHED = 446.5955 1-4 NB = 121.3870 1-4 EEL = -1313.7963 VDWAALS = 5436.9003 EELEC = -49099.3514 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2872.2304 VIRIAL = 2783.4579 VOLUME = 100552.2754 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 8890000 TIME(PS) = 17930.000 TEMP(K) = 301.43 PRESS = 23.3 Etot = -37874.6745 EKtot = 6201.6782 EPtot = -44076.3528 BOND = 127.3148 ANGLE = 273.4481 DIHED = 452.2192 1-4 NB = 121.2492 1-4 EEL = -1341.1317 VDWAALS = 5466.1134 EELEC = -49175.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.0366 VIRIAL = 2894.2418 VOLUME = 100986.4264 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 8900000 TIME(PS) = 17950.000 TEMP(K) = 301.32 PRESS = -420.7 Etot = -37949.7975 EKtot = 6199.5537 EPtot = -44149.3512 BOND = 140.4671 ANGLE = 269.2700 DIHED = 441.3236 1-4 NB = 115.3495 1-4 EEL = -1353.4708 VDWAALS = 5216.4306 EELEC = -48978.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.4335 VIRIAL = 3807.8878 VOLUME = 100551.9985 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 8910000 TIME(PS) = 17970.000 TEMP(K) = 297.78 PRESS = 236.5 Etot = -37757.7445 EKtot = 6126.7334 EPtot = -43884.4779 BOND = 114.8059 ANGLE = 257.3733 DIHED = 453.6202 1-4 NB = 124.7658 1-4 EEL = -1345.2588 VDWAALS = 5380.9537 EELEC = -48870.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.2984 VIRIAL = 2395.0592 VOLUME = 100914.3315 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 8920000 TIME(PS) = 17990.000 TEMP(K) = 296.46 PRESS = -42.1 Etot = -38006.1267 EKtot = 6099.5513 EPtot = -44105.6780 BOND = 129.7902 ANGLE = 256.2561 DIHED = 440.2506 1-4 NB = 116.6468 1-4 EEL = -1343.8871 VDWAALS = 5452.5482 EELEC = -49157.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.5890 VIRIAL = 3017.0385 VOLUME = 100689.2136 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 8930000 TIME(PS) = 18010.000 TEMP(K) = 299.60 PRESS = -321.0 Etot = -37819.1232 EKtot = 6164.0522 EPtot = -43983.1754 BOND = 142.6204 ANGLE = 269.4867 DIHED = 446.8478 1-4 NB = 119.2255 1-4 EEL = -1368.4246 VDWAALS = 5326.1212 EELEC = -48919.0523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.3630 VIRIAL = 3644.2170 VOLUME = 101280.3402 Density = 1.0363 ------------------------------------------------------------------------------ NSTEP = 8940000 TIME(PS) = 18030.000 TEMP(K) = 300.95 PRESS = 224.2 Etot = -37745.4673 EKtot = 6191.8105 EPtot = -43937.2778 BOND = 136.8687 ANGLE = 265.1640 DIHED = 447.6273 1-4 NB = 124.8920 1-4 EEL = -1340.5510 VDWAALS = 5371.9025 EELEC = -48943.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2876.5576 VIRIAL = 2390.7040 VOLUME = 100381.2284 Density = 1.0456 ------------------------------------------------------------------------------ NSTEP = 8950000 TIME(PS) = 18050.000 TEMP(K) = 299.10 PRESS = 39.8 Etot = -38060.6933 EKtot = 6153.7832 EPtot = -44214.4765 BOND = 116.8370 ANGLE = 229.3869 DIHED = 456.1851 1-4 NB = 120.7707 1-4 EEL = -1341.9489 VDWAALS = 5365.1705 EELEC = -49160.8779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2852.2209 VIRIAL = 2766.0495 VOLUME = 100214.4693 Density = 1.0474 ------------------------------------------------------------------------------ NSTEP = 8960000 TIME(PS) = 18070.000 TEMP(K) = 302.83 PRESS = 404.7 Etot = -37906.4068 EKtot = 6230.4595 EPtot = -44136.8662 BOND = 119.2893 ANGLE = 257.1755 DIHED = 457.2379 1-4 NB = 113.3939 1-4 EEL = -1337.4035 VDWAALS = 5611.0615 EELEC = -49357.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.4652 VIRIAL = 2058.9989 VOLUME = 101210.2281 Density = 1.0371 ------------------------------------------------------------------------------ NSTEP = 8970000 TIME(PS) = 18090.000 TEMP(K) = 297.44 PRESS = -246.4 Etot = -38006.6264 EKtot = 6119.6123 EPtot = -44126.2387 BOND = 116.8190 ANGLE = 264.4785 DIHED = 450.2433 1-4 NB = 123.6847 1-4 EEL = -1334.8838 VDWAALS = 5410.2637 EELEC = -49156.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.2507 VIRIAL = 3431.4978 VOLUME = 101003.2043 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 8980000 TIME(PS) = 18110.000 TEMP(K) = 297.88 PRESS = -335.8 Etot = -38115.4928 EKtot = 6128.7754 EPtot = -44244.2682 BOND = 113.4811 ANGLE = 252.9117 DIHED = 454.2412 1-4 NB = 123.1000 1-4 EEL = -1345.4855 VDWAALS = 5362.1572 EELEC = -49204.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.2405 VIRIAL = 3654.1416 VOLUME = 100661.4232 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 8990000 TIME(PS) = 18130.000 TEMP(K) = 293.73 PRESS = -520.9 Etot = -37950.6487 EKtot = 6043.2622 EPtot = -43993.9109 BOND = 137.1678 ANGLE = 260.3953 DIHED = 446.7447 1-4 NB = 119.7292 1-4 EEL = -1336.2617 VDWAALS = 5220.2336 EELEC = -48841.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2836.6319 VIRIAL = 3970.4016 VOLUME = 100805.3618 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 9000000 TIME(PS) = 18150.000 TEMP(K) = 299.99 PRESS = 387.9 Etot = -37924.0285 EKtot = 6172.1875 EPtot = -44096.2160 BOND = 138.0755 ANGLE = 257.7521 DIHED = 450.6794 1-4 NB = 117.6467 1-4 EEL = -1344.4423 VDWAALS = 5538.0388 EELEC = -49253.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.0193 VIRIAL = 2059.5358 VOLUME = 100706.4434 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 9010000 TIME(PS) = 18170.000 TEMP(K) = 301.36 PRESS = 258.9 Etot = -37921.1210 EKtot = 6200.3335 EPtot = -44121.4545 BOND = 122.8208 ANGLE = 258.0322 DIHED = 448.6542 1-4 NB = 119.4001 1-4 EEL = -1347.1695 VDWAALS = 5604.0434 EELEC = -49327.2356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.7273 VIRIAL = 2345.2365 VOLUME = 100992.3844 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 9020000 TIME(PS) = 18190.000 TEMP(K) = 298.15 PRESS = -33.1 Etot = -37794.1322 EKtot = 6134.3247 EPtot = -43928.4569 BOND = 129.7772 ANGLE = 249.2827 DIHED = 442.2825 1-4 NB = 124.6388 1-4 EEL = -1364.6807 VDWAALS = 5326.0177 EELEC = -48835.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.9089 VIRIAL = 2972.0217 VOLUME = 100905.6737 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 9030000 TIME(PS) = 18210.000 TEMP(K) = 295.05 PRESS = -202.8 Etot = -38122.3670 EKtot = 6070.4995 EPtot = -44192.8665 BOND = 130.1819 ANGLE = 252.3916 DIHED = 443.6178 1-4 NB = 114.7044 1-4 EEL = -1349.4908 VDWAALS = 5368.9190 EELEC = -49153.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2842.9353 VIRIAL = 3283.5576 VOLUME = 100638.4707 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 9040000 TIME(PS) = 18230.000 TEMP(K) = 300.23 PRESS = 21.7 Etot = -37740.5793 EKtot = 6177.1162 EPtot = -43917.6955 BOND = 134.0626 ANGLE = 260.5620 DIHED = 446.5192 1-4 NB = 115.8364 1-4 EEL = -1359.5323 VDWAALS = 5302.4355 EELEC = -48817.5788 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.8093 VIRIAL = 2857.8502 VOLUME = 100405.7460 Density = 1.0454 ------------------------------------------------------------------------------ NSTEP = 9050000 TIME(PS) = 18250.000 TEMP(K) = 303.11 PRESS = 157.8 Etot = -37692.5506 EKtot = 6236.3687 EPtot = -43928.9193 BOND = 123.9059 ANGLE = 258.6818 DIHED = 451.0332 1-4 NB = 122.0350 1-4 EEL = -1340.6971 VDWAALS = 5364.5738 EELEC = -48908.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2957.1163 VIRIAL = 2613.8990 VOLUME = 100735.1403 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 9060000 TIME(PS) = 18270.000 TEMP(K) = 299.12 PRESS = -132.3 Etot = -37850.9371 EKtot = 6154.1421 EPtot = -44005.0792 BOND = 142.3598 ANGLE = 246.0920 DIHED = 454.4278 1-4 NB = 122.4569 1-4 EEL = -1361.3972 VDWAALS = 5202.7955 EELEC = -48811.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.3137 VIRIAL = 3208.0711 VOLUME = 100722.7378 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 9070000 TIME(PS) = 18290.000 TEMP(K) = 305.23 PRESS = -105.8 Etot = -37758.3471 EKtot = 6279.8569 EPtot = -44038.2041 BOND = 135.5343 ANGLE = 273.2164 DIHED = 453.7267 1-4 NB = 110.1471 1-4 EEL = -1349.5856 VDWAALS = 5474.5346 EELEC = -49135.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3002.9459 VIRIAL = 3234.2104 VOLUME = 101207.4099 Density = 1.0371 ------------------------------------------------------------------------------ NSTEP = 9080000 TIME(PS) = 18310.000 TEMP(K) = 301.81 PRESS = 142.1 Etot = -37902.7819 EKtot = 6209.5859 EPtot = -44112.3678 BOND = 132.3247 ANGLE = 259.6596 DIHED = 437.7387 1-4 NB = 122.0550 1-4 EEL = -1358.2854 VDWAALS = 5475.7656 EELEC = -49181.6261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.4196 VIRIAL = 2641.0026 VOLUME = 100816.5339 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 9090000 TIME(PS) = 18330.000 TEMP(K) = 298.52 PRESS = 121.4 Etot = -37770.3817 EKtot = 6141.8457 EPtot = -43912.2274 BOND = 130.1827 ANGLE = 255.2881 DIHED = 451.7818 1-4 NB = 119.7780 1-4 EEL = -1340.2691 VDWAALS = 5497.9558 EELEC = -49026.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2824.1264 VIRIAL = 2559.7581 VOLUME = 100834.0985 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 9100000 TIME(PS) = 18350.000 TEMP(K) = 302.74 PRESS = -284.9 Etot = -37705.2351 EKtot = 6228.6606 EPtot = -43933.8957 BOND = 132.9035 ANGLE = 271.9502 DIHED = 454.6222 1-4 NB = 124.3075 1-4 EEL = -1363.4129 VDWAALS = 5266.7422 EELEC = -48821.0085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.2215 VIRIAL = 3548.3022 VOLUME = 100478.8065 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 9110000 TIME(PS) = 18370.000 TEMP(K) = 292.40 PRESS = 154.2 Etot = -38015.4618 EKtot = 6015.8936 EPtot = -44031.3553 BOND = 125.0407 ANGLE = 262.8593 DIHED = 451.4625 1-4 NB = 118.9584 1-4 EEL = -1353.0101 VDWAALS = 5475.6486 EELEC = -49112.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2847.7506 VIRIAL = 2511.2668 VOLUME = 101072.4118 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 9120000 TIME(PS) = 18390.000 TEMP(K) = 294.71 PRESS = 67.0 Etot = -38042.1594 EKtot = 6063.3813 EPtot = -44105.5407 BOND = 132.0299 ANGLE = 254.5041 DIHED = 442.6545 1-4 NB = 121.7591 1-4 EEL = -1358.0983 VDWAALS = 5454.8952 EELEC = -49153.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2842.8412 VIRIAL = 2696.6999 VOLUME = 101077.4577 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 9130000 TIME(PS) = 18410.000 TEMP(K) = 299.44 PRESS = 331.3 Etot = -37753.7306 EKtot = 6160.8232 EPtot = -43914.5539 BOND = 121.9556 ANGLE = 262.3379 DIHED = 443.0643 1-4 NB = 118.4204 1-4 EEL = -1353.6479 VDWAALS = 5428.4893 EELEC = -48935.1735 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2847.4467 VIRIAL = 2125.1640 VOLUME = 100978.5403 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 9140000 TIME(PS) = 18430.000 TEMP(K) = 296.70 PRESS = -494.3 Etot = -37855.6542 EKtot = 6104.3818 EPtot = -43960.0360 BOND = 121.7860 ANGLE = 261.4530 DIHED = 451.6332 1-4 NB = 123.4856 1-4 EEL = -1346.5165 VDWAALS = 5165.7487 EELEC = -48737.6260 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.2221 VIRIAL = 3937.7308 VOLUME = 100862.3428 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 9150000 TIME(PS) = 18450.000 TEMP(K) = 296.09 PRESS = 6.3 Etot = -37872.1190 EKtot = 6091.8877 EPtot = -43964.0067 BOND = 137.9818 ANGLE = 260.9699 DIHED = 450.6702 1-4 NB = 124.7232 1-4 EEL = -1345.5092 VDWAALS = 5369.2074 EELEC = -48962.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2833.1504 VIRIAL = 2819.4146 VOLUME = 100598.9898 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 9160000 TIME(PS) = 18470.000 TEMP(K) = 297.58 PRESS = -322.7 Etot = -38077.9284 EKtot = 6122.5815 EPtot = -44200.5100 BOND = 114.7988 ANGLE = 241.4181 DIHED = 448.1504 1-4 NB = 119.2520 1-4 EEL = -1335.6270 VDWAALS = 5277.1778 EELEC = -49065.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2829.0912 VIRIAL = 3531.8348 VOLUME = 100855.6185 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 9170000 TIME(PS) = 18490.000 TEMP(K) = 307.22 PRESS = 389.0 Etot = -37649.9100 EKtot = 6320.8911 EPtot = -43970.8011 BOND = 146.6682 ANGLE = 271.2698 DIHED = 446.8440 1-4 NB = 116.7230 1-4 EEL = -1379.2366 VDWAALS = 5391.5217 EELEC = -48964.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3031.1790 VIRIAL = 2187.3367 VOLUME = 100474.4235 Density = 1.0446 ------------------------------------------------------------------------------ NSTEP = 9180000 TIME(PS) = 18510.000 TEMP(K) = 298.92 PRESS = 49.0 Etot = -38135.3176 EKtot = 6150.0464 EPtot = -44285.3640 BOND = 121.3989 ANGLE = 276.7941 DIHED = 441.7443 1-4 NB = 116.3145 1-4 EEL = -1352.3161 VDWAALS = 5534.9836 EELEC = -49424.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.4565 VIRIAL = 2840.6873 VOLUME = 100861.7039 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 9190000 TIME(PS) = 18530.000 TEMP(K) = 299.24 PRESS = -110.5 Etot = -37849.2752 EKtot = 6156.6187 EPtot = -44005.8939 BOND = 134.5366 ANGLE = 281.8222 DIHED = 438.6180 1-4 NB = 127.3279 1-4 EEL = -1344.8578 VDWAALS = 5336.7606 EELEC = -48980.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.3232 VIRIAL = 3170.2935 VOLUME = 100979.0426 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 9200000 TIME(PS) = 18550.000 TEMP(K) = 303.08 PRESS = 359.6 Etot = -37969.8221 EKtot = 6235.6392 EPtot = -44205.4613 BOND = 138.5812 ANGLE = 258.5304 DIHED = 446.5557 1-4 NB = 123.5394 1-4 EEL = -1352.1169 VDWAALS = 5573.9046 EELEC = -49394.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.1584 VIRIAL = 2142.5483 VOLUME = 100920.1545 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 9210000 TIME(PS) = 18570.000 TEMP(K) = 297.82 PRESS = 550.6 Etot = -37891.3776 EKtot = 6127.3682 EPtot = -44018.7458 BOND = 122.7964 ANGLE = 259.4651 DIHED = 462.0678 1-4 NB = 121.0541 1-4 EEL = -1336.2892 VDWAALS = 5637.5402 EELEC = -49285.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.3479 VIRIAL = 1686.0799 VOLUME = 100960.5199 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 9220000 TIME(PS) = 18590.000 TEMP(K) = 296.01 PRESS = 16.7 Etot = -38071.0192 EKtot = 6090.2920 EPtot = -44161.3112 BOND = 115.6986 ANGLE = 242.3006 DIHED = 448.1991 1-4 NB = 119.4936 1-4 EEL = -1335.9036 VDWAALS = 5451.2602 EELEC = -49202.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.9198 VIRIAL = 2841.5382 VOLUME = 100810.0212 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 9230000 TIME(PS) = 18610.000 TEMP(K) = 298.59 PRESS = -155.8 Etot = -37893.0527 EKtot = 6143.3057 EPtot = -44036.3584 BOND = 131.5879 ANGLE = 250.1689 DIHED = 452.9020 1-4 NB = 113.5367 1-4 EEL = -1349.3527 VDWAALS = 5342.1510 EELEC = -48977.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2876.0366 VIRIAL = 3215.4202 VOLUME = 100868.2589 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 9240000 TIME(PS) = 18630.000 TEMP(K) = 300.00 PRESS = -38.2 Etot = -37974.2840 EKtot = 6172.3428 EPtot = -44146.6268 BOND = 131.1606 ANGLE = 248.4533 DIHED = 438.2263 1-4 NB = 128.3268 1-4 EEL = -1347.9425 VDWAALS = 5478.2260 EELEC = -49223.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.3399 VIRIAL = 2990.6143 VOLUME = 100934.6218 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 9250000 TIME(PS) = 18650.000 TEMP(K) = 297.86 PRESS = -120.3 Etot = -38021.5973 EKtot = 6128.3345 EPtot = -44149.9318 BOND = 136.3264 ANGLE = 271.4284 DIHED = 439.9389 1-4 NB = 118.9576 1-4 EEL = -1348.4741 VDWAALS = 5394.1994 EELEC = -49162.3083 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.5738 VIRIAL = 3173.3735 VOLUME = 100816.6350 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 9260000 TIME(PS) = 18670.000 TEMP(K) = 301.91 PRESS = 74.6 Etot = -37930.5286 EKtot = 6211.6904 EPtot = -44142.2191 BOND = 129.4287 ANGLE = 259.8619 DIHED = 451.5469 1-4 NB = 111.7769 1-4 EEL = -1339.2878 VDWAALS = 5390.4100 EELEC = -49145.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2963.5678 VIRIAL = 2801.0858 VOLUME = 100813.0230 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 9270000 TIME(PS) = 18690.000 TEMP(K) = 294.49 PRESS = 79.1 Etot = -37893.8623 EKtot = 6059.0186 EPtot = -43952.8809 BOND = 115.6733 ANGLE = 250.5538 DIHED = 443.7525 1-4 NB = 120.4866 1-4 EEL = -1341.8172 VDWAALS = 5436.0744 EELEC = -48977.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2843.6622 VIRIAL = 2671.8727 VOLUME = 100564.6758 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 9280000 TIME(PS) = 18710.000 TEMP(K) = 296.84 PRESS = 254.0 Etot = -37740.6971 EKtot = 6107.3560 EPtot = -43848.0530 BOND = 112.4194 ANGLE = 257.3787 DIHED = 444.8720 1-4 NB = 128.3861 1-4 EEL = -1341.6203 VDWAALS = 5438.2822 EELEC = -48887.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.2627 VIRIAL = 2357.6637 VOLUME = 101125.2953 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 9290000 TIME(PS) = 18730.000 TEMP(K) = 301.85 PRESS = -65.6 Etot = -37823.1328 EKtot = 6210.3481 EPtot = -44033.4809 BOND = 128.1315 ANGLE = 255.7391 DIHED = 451.8943 1-4 NB = 122.5380 1-4 EEL = -1346.1599 VDWAALS = 5382.4047 EELEC = -49028.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.4222 VIRIAL = 3028.3213 VOLUME = 100818.5997 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 9300000 TIME(PS) = 18750.000 TEMP(K) = 299.63 PRESS = 321.3 Etot = -37862.8625 EKtot = 6164.6309 EPtot = -44027.4933 BOND = 119.0432 ANGLE = 256.8238 DIHED = 442.7036 1-4 NB = 124.6467 1-4 EEL = -1364.2500 VDWAALS = 5614.6521 EELEC = -49221.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2872.5207 VIRIAL = 2170.8394 VOLUME = 101141.9269 Density = 1.0378 ------------------------------------------------------------------------------ NSTEP = 9310000 TIME(PS) = 18770.000 TEMP(K) = 303.40 PRESS = -234.3 Etot = -37741.9831 EKtot = 6242.2700 EPtot = -43984.2532 BOND = 139.2464 ANGLE = 271.3962 DIHED = 445.2737 1-4 NB = 115.3342 1-4 EEL = -1348.3100 VDWAALS = 5285.5074 EELEC = -48892.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.5235 VIRIAL = 3406.3748 VOLUME = 100975.8139 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 9320000 TIME(PS) = 18790.000 TEMP(K) = 300.17 PRESS = 139.0 Etot = -37906.3955 EKtot = 6175.7852 EPtot = -44082.1807 BOND = 122.8883 ANGLE = 243.2855 DIHED = 452.8078 1-4 NB = 120.1705 1-4 EEL = -1337.5903 VDWAALS = 5465.1318 EELEC = -49148.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2937.7727 VIRIAL = 2635.0762 VOLUME = 100873.1486 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 9330000 TIME(PS) = 18810.000 TEMP(K) = 300.05 PRESS = -122.8 Etot = -37792.1592 EKtot = 6173.4087 EPtot = -43965.5679 BOND = 126.1523 ANGLE = 240.3338 DIHED = 445.8680 1-4 NB = 122.2244 1-4 EEL = -1345.6778 VDWAALS = 5379.5226 EELEC = -48933.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.1393 VIRIAL = 3161.6028 VOLUME = 101267.2262 Density = 1.0365 ------------------------------------------------------------------------------ NSTEP = 9340000 TIME(PS) = 18830.000 TEMP(K) = 305.99 PRESS = 130.0 Etot = -37892.8718 EKtot = 6295.4858 EPtot = -44188.3577 BOND = 118.4175 ANGLE = 262.1878 DIHED = 444.6053 1-4 NB = 118.2994 1-4 EEL = -1337.1942 VDWAALS = 5504.2471 EELEC = -49298.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3006.9247 VIRIAL = 2723.7155 VOLUME = 100896.2318 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 9350000 TIME(PS) = 18850.000 TEMP(K) = 302.42 PRESS = 286.6 Etot = -37806.5156 EKtot = 6222.0586 EPtot = -44028.5742 BOND = 143.6497 ANGLE = 275.0328 DIHED = 451.7087 1-4 NB = 114.5880 1-4 EEL = -1338.8710 VDWAALS = 5540.3081 EELEC = -49214.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.7293 VIRIAL = 2311.6116 VOLUME = 101026.6597 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 9360000 TIME(PS) = 18870.000 TEMP(K) = 296.62 PRESS = -32.7 Etot = -37849.2612 EKtot = 6102.8213 EPtot = -43952.0825 BOND = 127.0854 ANGLE = 270.8126 DIHED = 461.7278 1-4 NB = 117.3302 1-4 EEL = -1346.2440 VDWAALS = 5388.3136 EELEC = -48971.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2847.3188 VIRIAL = 2918.4497 VOLUME = 100682.9351 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 9370000 TIME(PS) = 18890.000 TEMP(K) = 297.68 PRESS = 58.1 Etot = -38012.1815 EKtot = 6124.5859 EPtot = -44136.7674 BOND = 128.7674 ANGLE = 276.5785 DIHED = 439.2581 1-4 NB = 120.5656 1-4 EEL = -1361.8334 VDWAALS = 5428.0518 EELEC = -49168.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2887.1441 VIRIAL = 2760.9796 VOLUME = 100530.2158 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 9380000 TIME(PS) = 18910.000 TEMP(K) = 295.42 PRESS = -452.6 Etot = -37928.3736 EKtot = 6078.0415 EPtot = -44006.4151 BOND = 115.5589 ANGLE = 253.3588 DIHED = 447.8300 1-4 NB = 117.0413 1-4 EEL = -1357.1750 VDWAALS = 5185.4688 EELEC = -48768.4979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.3543 VIRIAL = 3876.0980 VOLUME = 100355.2070 Density = 1.0459 ------------------------------------------------------------------------------ NSTEP = 9390000 TIME(PS) = 18930.000 TEMP(K) = 298.64 PRESS = 1.5 Etot = -37880.9781 EKtot = 6144.4277 EPtot = -44025.4058 BOND = 120.4908 ANGLE = 245.4329 DIHED = 449.5385 1-4 NB = 123.9608 1-4 EEL = -1341.5005 VDWAALS = 5409.7638 EELEC = -49033.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.0861 VIRIAL = 2919.7132 VOLUME = 101184.9246 Density = 1.0373 ------------------------------------------------------------------------------ NSTEP = 9400000 TIME(PS) = 18950.000 TEMP(K) = 297.98 PRESS = 236.1 Etot = -37995.7523 EKtot = 6130.7178 EPtot = -44126.4701 BOND = 138.3931 ANGLE = 265.9382 DIHED = 449.5484 1-4 NB = 124.9308 1-4 EEL = -1341.3282 VDWAALS = 5536.8515 EELEC = -49300.8038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.1347 VIRIAL = 2372.6640 VOLUME = 100705.4631 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 9410000 TIME(PS) = 18970.000 TEMP(K) = 299.37 PRESS = 294.1 Etot = -38058.1563 EKtot = 6159.4497 EPtot = -44217.6060 BOND = 143.5504 ANGLE = 253.3117 DIHED = 435.0658 1-4 NB = 117.5323 1-4 EEL = -1347.4659 VDWAALS = 5524.8429 EELEC = -49344.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.4628 VIRIAL = 2256.5035 VOLUME = 100452.2527 Density = 1.0449 ------------------------------------------------------------------------------ NSTEP = 9420000 TIME(PS) = 18990.000 TEMP(K) = 300.63 PRESS = -157.7 Etot = -37788.7016 EKtot = 6185.3286 EPtot = -43974.0303 BOND = 137.7167 ANGLE = 267.1839 DIHED = 444.1318 1-4 NB = 119.6324 1-4 EEL = -1347.6865 VDWAALS = 5293.1352 EELEC = -48888.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.7736 VIRIAL = 3253.9967 VOLUME = 101067.0525 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 9430000 TIME(PS) = 19010.000 TEMP(K) = 301.44 PRESS = 299.6 Etot = -37876.6899 EKtot = 6201.9341 EPtot = -44078.6239 BOND = 134.9733 ANGLE = 246.5925 DIHED = 449.7709 1-4 NB = 118.4753 1-4 EEL = -1348.9015 VDWAALS = 5573.7037 EELEC = -49253.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2855.4560 VIRIAL = 2201.9503 VOLUME = 101014.6659 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 9440000 TIME(PS) = 19030.000 TEMP(K) = 298.51 PRESS = -44.9 Etot = -38007.6506 EKtot = 6141.6860 EPtot = -44149.3366 BOND = 134.8519 ANGLE = 262.6227 DIHED = 444.9935 1-4 NB = 117.9723 1-4 EEL = -1353.9196 VDWAALS = 5442.1049 EELEC = -49197.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.7782 VIRIAL = 2959.9047 VOLUME = 101212.9636 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 9450000 TIME(PS) = 19050.000 TEMP(K) = 304.92 PRESS = 288.7 Etot = -37760.4285 EKtot = 6273.5205 EPtot = -44033.9490 BOND = 133.2787 ANGLE = 267.6107 DIHED = 445.1913 1-4 NB = 117.8066 1-4 EEL = -1343.2496 VDWAALS = 5421.6399 EELEC = -49076.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.0092 VIRIAL = 2350.9270 VOLUME = 100600.7312 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 9460000 TIME(PS) = 19070.000 TEMP(K) = 302.22 PRESS = 2.2 Etot = -37900.1334 EKtot = 6218.0503 EPtot = -44118.1837 BOND = 134.1710 ANGLE = 247.5711 DIHED = 443.5565 1-4 NB = 117.1432 1-4 EEL = -1353.2546 VDWAALS = 5316.6903 EELEC = -49024.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2962.1353 VIRIAL = 2957.2764 VOLUME = 100753.5785 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 9470000 TIME(PS) = 19090.000 TEMP(K) = 299.90 PRESS = 172.9 Etot = -37719.6548 EKtot = 6170.1865 EPtot = -43889.8413 BOND = 140.6526 ANGLE = 266.3689 DIHED = 457.2954 1-4 NB = 126.2820 1-4 EEL = -1354.4854 VDWAALS = 5545.6364 EELEC = -49071.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.8516 VIRIAL = 2531.3268 VOLUME = 100837.6650 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 9480000 TIME(PS) = 19110.000 TEMP(K) = 302.73 PRESS = 319.8 Etot = -37730.2392 EKtot = 6228.4565 EPtot = -43958.6957 BOND = 136.7307 ANGLE = 257.7741 DIHED = 439.4524 1-4 NB = 117.6713 1-4 EEL = -1362.6839 VDWAALS = 5468.8397 EELEC = -49016.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2961.7014 VIRIAL = 2265.4509 VOLUME = 100828.8656 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 9490000 TIME(PS) = 19130.000 TEMP(K) = 304.94 PRESS = 39.5 Etot = -37698.9558 EKtot = 6273.8618 EPtot = -43972.8177 BOND = 129.4815 ANGLE = 257.9203 DIHED = 464.0850 1-4 NB = 119.4426 1-4 EEL = -1350.9892 VDWAALS = 5436.4358 EELEC = -49029.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3039.3372 VIRIAL = 2952.8523 VOLUME = 101346.0446 Density = 1.0357 ------------------------------------------------------------------------------ NSTEP = 9500000 TIME(PS) = 19150.000 TEMP(K) = 298.00 PRESS = 394.5 Etot = -37955.5787 EKtot = 6131.1733 EPtot = -44086.7521 BOND = 148.3280 ANGLE = 263.1063 DIHED = 431.7928 1-4 NB = 120.9982 1-4 EEL = -1361.8992 VDWAALS = 5548.8610 EELEC = -49237.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.7787 VIRIAL = 2069.0843 VOLUME = 100804.1914 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 9510000 TIME(PS) = 19170.000 TEMP(K) = 299.87 PRESS = 382.3 Etot = -37958.4070 EKtot = 6169.6899 EPtot = -44128.0969 BOND = 118.5123 ANGLE = 268.9944 DIHED = 450.1424 1-4 NB = 113.5856 1-4 EEL = -1375.6582 VDWAALS = 5526.9667 EELEC = -49230.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.1930 VIRIAL = 2067.3544 VOLUME = 101013.5601 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 9520000 TIME(PS) = 19190.000 TEMP(K) = 293.06 PRESS = -7.2 Etot = -37937.8365 EKtot = 6029.4297 EPtot = -43967.2662 BOND = 128.6897 ANGLE = 286.8186 DIHED = 436.9454 1-4 NB = 120.9451 1-4 EEL = -1352.2381 VDWAALS = 5397.3662 EELEC = -48985.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2829.3509 VIRIAL = 2844.9385 VOLUME = 100813.2397 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 9530000 TIME(PS) = 19210.000 TEMP(K) = 303.52 PRESS = -212.1 Etot = -37915.2672 EKtot = 6244.8149 EPtot = -44160.0822 BOND = 129.5111 ANGLE = 250.4891 DIHED = 439.5859 1-4 NB = 122.2290 1-4 EEL = -1352.4728 VDWAALS = 5405.1758 EELEC = -49154.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.0857 VIRIAL = 3396.8943 VOLUME = 101073.2666 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 9540000 TIME(PS) = 19230.000 TEMP(K) = 301.64 PRESS = -81.8 Etot = -37967.7099 EKtot = 6205.9595 EPtot = -44173.6694 BOND = 98.5125 ANGLE = 267.7054 DIHED = 455.3046 1-4 NB = 122.9083 1-4 EEL = -1334.8188 VDWAALS = 5386.8634 EELEC = -49170.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.4359 VIRIAL = 3110.8689 VOLUME = 100987.6761 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 9550000 TIME(PS) = 19250.000 TEMP(K) = 297.95 PRESS = 352.7 Etot = -37873.1574 EKtot = 6130.1338 EPtot = -44003.2912 BOND = 125.8235 ANGLE = 276.7457 DIHED = 434.7393 1-4 NB = 112.8166 1-4 EEL = -1361.5645 VDWAALS = 5468.7951 EELEC = -49060.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.2915 VIRIAL = 2130.9219 VOLUME = 100774.3480 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 9560000 TIME(PS) = 19270.000 TEMP(K) = 297.72 PRESS = 121.7 Etot = -37933.4687 EKtot = 6125.3818 EPtot = -44058.8506 BOND = 136.8264 ANGLE = 272.4512 DIHED = 448.2645 1-4 NB = 118.0068 1-4 EEL = -1356.5790 VDWAALS = 5435.1014 EELEC = -49112.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.8893 VIRIAL = 2642.5789 VOLUME = 100932.5571 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 9570000 TIME(PS) = 19290.000 TEMP(K) = 300.85 PRESS = -52.0 Etot = -38089.5209 EKtot = 6189.8330 EPtot = -44279.3539 BOND = 119.2054 ANGLE = 272.2883 DIHED = 441.1673 1-4 NB = 119.4008 1-4 EEL = -1355.1523 VDWAALS = 5476.7296 EELEC = -49352.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.2089 VIRIAL = 3035.3991 VOLUME = 100812.6409 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 9580000 TIME(PS) = 19310.000 TEMP(K) = 298.19 PRESS = -162.9 Etot = -37929.6030 EKtot = 6135.0977 EPtot = -44064.7006 BOND = 144.7995 ANGLE = 257.2546 DIHED = 434.9994 1-4 NB = 111.5264 1-4 EEL = -1356.9485 VDWAALS = 5319.3791 EELEC = -48975.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.4342 VIRIAL = 3255.0173 VOLUME = 101080.8936 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 9590000 TIME(PS) = 19330.000 TEMP(K) = 297.99 PRESS = 175.8 Etot = -37979.3235 EKtot = 6130.8882 EPtot = -44110.2117 BOND = 134.9231 ANGLE = 249.7879 DIHED = 445.7110 1-4 NB = 121.8245 1-4 EEL = -1349.2344 VDWAALS = 5512.2516 EELEC = -49225.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.4617 VIRIAL = 2504.6850 VOLUME = 101102.1757 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 9600000 TIME(PS) = 19350.000 TEMP(K) = 295.07 PRESS = 429.1 Etot = -38038.3408 EKtot = 6070.9458 EPtot = -44109.2866 BOND = 138.1018 ANGLE = 255.8391 DIHED = 448.7915 1-4 NB = 122.0923 1-4 EEL = -1362.8318 VDWAALS = 5533.1986 EELEC = -49244.4780 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2844.8131 VIRIAL = 1908.1551 VOLUME = 101101.0150 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 9610000 TIME(PS) = 19370.000 TEMP(K) = 304.22 PRESS = 36.7 Etot = -37736.2295 EKtot = 6259.0596 EPtot = -43995.2890 BOND = 139.4774 ANGLE = 230.5081 DIHED = 448.8324 1-4 NB = 125.0271 1-4 EEL = -1332.0353 VDWAALS = 5484.8017 EELEC = -49091.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2978.9045 VIRIAL = 2898.6075 VOLUME = 101407.7797 Density = 1.0350 ------------------------------------------------------------------------------ NSTEP = 9620000 TIME(PS) = 19390.000 TEMP(K) = 303.82 PRESS = -116.6 Etot = -37720.2016 EKtot = 6250.9946 EPtot = -43971.1962 BOND = 108.3067 ANGLE = 272.4472 DIHED = 447.2638 1-4 NB = 127.4532 1-4 EEL = -1325.3885 VDWAALS = 5415.9075 EELEC = -49017.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.6049 VIRIAL = 3199.6482 VOLUME = 100907.5015 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 9630000 TIME(PS) = 19410.000 TEMP(K) = 300.84 PRESS = 214.0 Etot = -37975.8138 EKtot = 6189.5591 EPtot = -44165.3729 BOND = 135.3084 ANGLE = 266.1082 DIHED = 445.7160 1-4 NB = 112.9970 1-4 EEL = -1353.9757 VDWAALS = 5484.5834 EELEC = -49256.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2999.4458 VIRIAL = 2533.3101 VOLUME = 100889.8296 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 9640000 TIME(PS) = 19430.000 TEMP(K) = 300.97 PRESS = 45.1 Etot = -37891.2263 EKtot = 6192.3521 EPtot = -44083.5784 BOND = 136.9290 ANGLE = 267.0663 DIHED = 452.4673 1-4 NB = 125.6425 1-4 EEL = -1330.8379 VDWAALS = 5403.0729 EELEC = -49137.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.6310 VIRIAL = 2800.5559 VOLUME = 100625.8429 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 9650000 TIME(PS) = 19450.000 TEMP(K) = 298.50 PRESS = -68.4 Etot = -37886.0666 EKtot = 6141.5410 EPtot = -44027.6076 BOND = 133.3769 ANGLE = 280.3692 DIHED = 454.4132 1-4 NB = 119.4664 1-4 EEL = -1346.2791 VDWAALS = 5401.8750 EELEC = -49070.8292 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.1524 VIRIAL = 3081.5866 VOLUME = 100543.1645 Density = 1.0439 ------------------------------------------------------------------------------ NSTEP = 9660000 TIME(PS) = 19470.000 TEMP(K) = 297.14 PRESS = -375.7 Etot = -37912.8516 EKtot = 6113.4746 EPtot = -44026.3262 BOND = 129.6581 ANGLE = 257.0368 DIHED = 460.5060 1-4 NB = 120.6681 1-4 EEL = -1335.1499 VDWAALS = 5289.1675 EELEC = -48948.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.1199 VIRIAL = 3705.9555 VOLUME = 100832.5150 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 9670000 TIME(PS) = 19490.000 TEMP(K) = 298.26 PRESS = 72.8 Etot = -37953.9926 EKtot = 6136.5308 EPtot = -44090.5234 BOND = 122.5480 ANGLE = 268.9983 DIHED = 460.0054 1-4 NB = 116.6494 1-4 EEL = -1339.1531 VDWAALS = 5552.7467 EELEC = -49272.3181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2856.2207 VIRIAL = 2697.6841 VOLUME = 100898.2742 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 9680000 TIME(PS) = 19510.000 TEMP(K) = 300.91 PRESS = -42.3 Etot = -37890.4944 EKtot = 6191.0493 EPtot = -44081.5437 BOND = 126.7352 ANGLE = 259.5037 DIHED = 448.5001 1-4 NB = 118.0337 1-4 EEL = -1328.1106 VDWAALS = 5343.3621 EELEC = -49049.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.4873 VIRIAL = 3036.4218 VOLUME = 100698.8228 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 9690000 TIME(PS) = 19530.000 TEMP(K) = 297.18 PRESS = 349.3 Etot = -37886.0591 EKtot = 6114.3813 EPtot = -44000.4404 BOND = 132.5810 ANGLE = 260.4411 DIHED = 447.9212 1-4 NB = 120.3206 1-4 EEL = -1343.7128 VDWAALS = 5485.3192 EELEC = -49103.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.3760 VIRIAL = 2128.6862 VOLUME = 100862.3411 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 9700000 TIME(PS) = 19550.000 TEMP(K) = 304.42 PRESS = 91.3 Etot = -37760.2015 EKtot = 6263.1821 EPtot = -44023.3836 BOND = 120.1602 ANGLE = 257.5753 DIHED = 457.3796 1-4 NB = 122.5009 1-4 EEL = -1344.1050 VDWAALS = 5376.3216 EELEC = -49013.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.8913 VIRIAL = 2761.5746 VOLUME = 100635.4382 Density = 1.0430 ------------------------------------------------------------------------------ NSTEP = 9710000 TIME(PS) = 19570.000 TEMP(K) = 306.73 PRESS = 26.6 Etot = -37688.7057 EKtot = 6310.7280 EPtot = -43999.4337 BOND = 132.4556 ANGLE = 265.2460 DIHED = 443.8995 1-4 NB = 129.3446 1-4 EEL = -1339.7261 VDWAALS = 5422.6665 EELEC = -49053.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2999.6114 VIRIAL = 2941.4959 VOLUME = 101071.9274 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 9720000 TIME(PS) = 19590.000 TEMP(K) = 303.22 PRESS = 230.5 Etot = -37898.0689 EKtot = 6238.5732 EPtot = -44136.6422 BOND = 125.3619 ANGLE = 276.7969 DIHED = 461.9100 1-4 NB = 125.5064 1-4 EEL = -1362.3530 VDWAALS = 5415.3104 EELEC = -49179.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.9092 VIRIAL = 2417.9402 VOLUME = 100267.4911 Density = 1.0468 ------------------------------------------------------------------------------ NSTEP = 9730000 TIME(PS) = 19610.000 TEMP(K) = 301.09 PRESS = -166.8 Etot = -37827.4524 EKtot = 6194.7070 EPtot = -44022.1594 BOND = 128.2500 ANGLE = 261.6908 DIHED = 450.1104 1-4 NB = 117.6732 1-4 EEL = -1326.6014 VDWAALS = 5336.7613 EELEC = -48990.0437 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2991.8366 VIRIAL = 3355.4004 VOLUME = 100936.7222 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 9740000 TIME(PS) = 19630.000 TEMP(K) = 304.03 PRESS = -276.6 Etot = -37932.0977 EKtot = 6255.2759 EPtot = -44187.3736 BOND = 125.6801 ANGLE = 251.3617 DIHED = 459.0280 1-4 NB = 121.2342 1-4 EEL = -1342.9304 VDWAALS = 5398.1650 EELEC = -49199.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2936.5441 VIRIAL = 3538.5817 VOLUME = 100792.9845 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 9750000 TIME(PS) = 19650.000 TEMP(K) = 300.84 PRESS = 318.6 Etot = -37869.9587 EKtot = 6189.5186 EPtot = -44059.4773 BOND = 130.3896 ANGLE = 281.3484 DIHED = 450.9345 1-4 NB = 117.6673 1-4 EEL = -1348.2882 VDWAALS = 5534.7745 EELEC = -49226.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2896.0087 VIRIAL = 2203.8988 VOLUME = 100620.1860 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 9760000 TIME(PS) = 19670.000 TEMP(K) = 305.88 PRESS = -126.4 Etot = -37901.5798 EKtot = 6293.3960 EPtot = -44194.9758 BOND = 142.5608 ANGLE = 285.1587 DIHED = 452.4924 1-4 NB = 123.7505 1-4 EEL = -1337.5719 VDWAALS = 5486.1632 EELEC = -49347.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.3828 VIRIAL = 3201.7318 VOLUME = 100930.7763 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 9770000 TIME(PS) = 19690.000 TEMP(K) = 300.58 PRESS = 40.1 Etot = -37917.6440 EKtot = 6184.2900 EPtot = -44101.9341 BOND = 128.3693 ANGLE = 240.7300 DIHED = 451.6045 1-4 NB = 127.4465 1-4 EEL = -1337.4414 VDWAALS = 5468.0166 EELEC = -49180.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2919.3593 VIRIAL = 2832.0571 VOLUME = 100755.9897 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 9780000 TIME(PS) = 19710.000 TEMP(K) = 301.11 PRESS = -85.6 Etot = -37854.2364 EKtot = 6195.0981 EPtot = -44049.3345 BOND = 127.4156 ANGLE = 269.7358 DIHED = 441.0794 1-4 NB = 120.8703 1-4 EEL = -1349.8772 VDWAALS = 5475.7600 EELEC = -49134.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.5787 VIRIAL = 3138.4325 VOLUME = 101080.2432 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 9790000 TIME(PS) = 19730.000 TEMP(K) = 298.63 PRESS = -309.8 Etot = -38015.5141 EKtot = 6144.2012 EPtot = -44159.7153 BOND = 141.2260 ANGLE = 279.8899 DIHED = 464.4269 1-4 NB = 119.2235 1-4 EEL = -1356.5474 VDWAALS = 5349.8840 EELEC = -49157.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2874.4873 VIRIAL = 3548.9026 VOLUME = 100835.8596 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 9800000 TIME(PS) = 19750.000 TEMP(K) = 304.60 PRESS = -101.0 Etot = -37736.2348 EKtot = 6267.0229 EPtot = -44003.2578 BOND = 127.7402 ANGLE = 251.2793 DIHED = 443.6808 1-4 NB = 128.2457 1-4 EEL = -1340.7592 VDWAALS = 5415.8530 EELEC = -49029.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.2690 VIRIAL = 3140.1872 VOLUME = 100835.3869 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 9810000 TIME(PS) = 19770.000 TEMP(K) = 300.19 PRESS = -178.1 Etot = -37920.0604 EKtot = 6176.1582 EPtot = -44096.2186 BOND = 133.3680 ANGLE = 289.1654 DIHED = 447.7987 1-4 NB = 115.5095 1-4 EEL = -1342.8125 VDWAALS = 5354.9069 EELEC = -49094.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2938.3515 VIRIAL = 3325.2116 VOLUME = 100599.2604 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 9820000 TIME(PS) = 19790.000 TEMP(K) = 299.98 PRESS = -92.8 Etot = -37891.5196 EKtot = 6171.8232 EPtot = -44063.3428 BOND = 121.2717 ANGLE = 236.9392 DIHED = 450.5539 1-4 NB = 116.4673 1-4 EEL = -1321.2859 VDWAALS = 5359.6032 EELEC = -49026.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.0089 VIRIAL = 3103.8017 VOLUME = 100723.9149 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 9830000 TIME(PS) = 19810.000 TEMP(K) = 299.87 PRESS = 29.1 Etot = -37943.0058 EKtot = 6169.7031 EPtot = -44112.7089 BOND = 138.2395 ANGLE = 254.4325 DIHED = 443.6878 1-4 NB = 121.8139 1-4 EEL = -1347.7148 VDWAALS = 5436.4822 EELEC = -49159.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2980.7951 VIRIAL = 2917.4078 VOLUME = 100984.9956 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 9840000 TIME(PS) = 19830.000 TEMP(K) = 297.10 PRESS = 169.9 Etot = -37975.1369 EKtot = 6112.7314 EPtot = -44087.8683 BOND = 128.6797 ANGLE = 268.7997 DIHED = 450.3300 1-4 NB = 126.7139 1-4 EEL = -1329.2339 VDWAALS = 5547.9660 EELEC = -49281.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2955.2131 VIRIAL = 2584.9985 VOLUME = 100894.0202 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 9850000 TIME(PS) = 19850.000 TEMP(K) = 300.84 PRESS = -20.4 Etot = -37806.8883 EKtot = 6189.6699 EPtot = -43996.5582 BOND = 146.5426 ANGLE = 256.3143 DIHED = 468.3027 1-4 NB = 113.2945 1-4 EEL = -1361.5283 VDWAALS = 5418.9752 EELEC = -49038.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.9122 VIRIAL = 2967.2537 VOLUME = 100881.6498 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 9860000 TIME(PS) = 19870.000 TEMP(K) = 306.94 PRESS = -9.6 Etot = -37837.7389 EKtot = 6315.1343 EPtot = -44152.8732 BOND = 124.1898 ANGLE = 257.1173 DIHED = 439.7524 1-4 NB = 120.6789 1-4 EEL = -1363.4994 VDWAALS = 5495.8603 EELEC = -49226.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2984.6991 VIRIAL = 3005.5590 VOLUME = 101028.8432 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 9870000 TIME(PS) = 19890.000 TEMP(K) = 302.01 PRESS = 99.2 Etot = -37810.9372 EKtot = 6213.7402 EPtot = -44024.6774 BOND = 131.9799 ANGLE = 264.1357 DIHED = 442.2100 1-4 NB = 116.7478 1-4 EEL = -1358.0116 VDWAALS = 5406.6867 EELEC = -49028.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2961.8353 VIRIAL = 2746.3134 VOLUME = 100573.8091 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 9880000 TIME(PS) = 19910.000 TEMP(K) = 305.90 PRESS = 54.5 Etot = -37707.2914 EKtot = 6293.7280 EPtot = -44001.0194 BOND = 134.2766 ANGLE = 254.9967 DIHED = 450.5951 1-4 NB = 117.1530 1-4 EEL = -1336.9629 VDWAALS = 5347.7090 EELEC = -48968.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2971.0979 VIRIAL = 2852.0650 VOLUME = 101076.2924 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 9890000 TIME(PS) = 19930.000 TEMP(K) = 302.42 PRESS = 219.5 Etot = -37853.9374 EKtot = 6222.0952 EPtot = -44076.0326 BOND = 129.2430 ANGLE = 247.6567 DIHED = 452.8174 1-4 NB = 120.3972 1-4 EEL = -1325.7433 VDWAALS = 5461.1608 EELEC = -49161.5644 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.9986 VIRIAL = 2472.9203 VOLUME = 101068.6868 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 9900000 TIME(PS) = 19950.000 TEMP(K) = 301.58 PRESS = 347.4 Etot = -37763.8081 EKtot = 6204.8506 EPtot = -43968.6587 BOND = 121.5068 ANGLE = 265.5083 DIHED = 436.8126 1-4 NB = 120.4332 1-4 EEL = -1341.0259 VDWAALS = 5558.8067 EELEC = -49130.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2953.0637 VIRIAL = 2196.0430 VOLUME = 100924.4274 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 9910000 TIME(PS) = 19970.000 TEMP(K) = 296.22 PRESS = -82.4 Etot = -37932.8426 EKtot = 6094.5835 EPtot = -44027.4261 BOND = 120.5336 ANGLE = 260.2195 DIHED = 448.6608 1-4 NB = 118.1826 1-4 EEL = -1351.2371 VDWAALS = 5319.6080 EELEC = -48943.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2814.8426 VIRIAL = 2993.3696 VOLUME = 100358.9833 Density = 1.0458 ------------------------------------------------------------------------------ NSTEP = 9920000 TIME(PS) = 19990.000 TEMP(K) = 303.64 PRESS = -40.9 Etot = -37899.5136 EKtot = 6247.2793 EPtot = -44146.7929 BOND = 120.2075 ANGLE = 258.8833 DIHED = 449.0383 1-4 NB = 124.3740 1-4 EEL = -1360.3752 VDWAALS = 5601.7464 EELEC = -49340.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.7426 VIRIAL = 3043.9387 VOLUME = 100953.0826 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 9930000 TIME(PS) = 20010.000 TEMP(K) = 299.92 PRESS = -159.3 Etot = -37770.7252 EKtot = 6170.6338 EPtot = -43941.3590 BOND = 113.2765 ANGLE = 250.5321 DIHED = 461.9895 1-4 NB = 121.5775 1-4 EEL = -1340.1234 VDWAALS = 5357.8678 EELEC = -48906.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.6092 VIRIAL = 3245.8421 VOLUME = 100930.1949 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 9940000 TIME(PS) = 20030.000 TEMP(K) = 291.35 PRESS = 324.5 Etot = -38170.0384 EKtot = 5994.4292 EPtot = -44164.4676 BOND = 124.4249 ANGLE = 261.9311 DIHED = 445.1705 1-4 NB = 113.9945 1-4 EEL = -1341.3596 VDWAALS = 5626.3059 EELEC = -49394.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2835.2775 VIRIAL = 2128.1524 VOLUME = 100922.8054 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 9950000 TIME(PS) = 20050.000 TEMP(K) = 297.56 PRESS = -483.6 Etot = -37950.4335 EKtot = 6122.0532 EPtot = -44072.4867 BOND = 104.8176 ANGLE = 262.2701 DIHED = 455.1665 1-4 NB = 107.3212 1-4 EEL = -1354.0573 VDWAALS = 5241.2796 EELEC = -48889.2845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2852.7287 VIRIAL = 3905.5057 VOLUME = 100822.1390 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 9960000 TIME(PS) = 20070.000 TEMP(K) = 299.36 PRESS = -198.3 Etot = -37872.2723 EKtot = 6159.0557 EPtot = -44031.3280 BOND = 110.4354 ANGLE = 249.4125 DIHED = 451.3454 1-4 NB = 121.9122 1-4 EEL = -1352.0461 VDWAALS = 5301.5279 EELEC = -48913.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.2394 VIRIAL = 3364.9461 VOLUME = 101060.6345 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 9970000 TIME(PS) = 20090.000 TEMP(K) = 297.58 PRESS = 277.9 Etot = -37829.9449 EKtot = 6122.6289 EPtot = -43952.5738 BOND = 130.8584 ANGLE = 262.7558 DIHED = 450.6726 1-4 NB = 117.8330 1-4 EEL = -1358.0813 VDWAALS = 5445.6074 EELEC = -49002.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.9610 VIRIAL = 2266.3607 VOLUME = 101272.5040 Density = 1.0364 ------------------------------------------------------------------------------ NSTEP = 9980000 TIME(PS) = 20110.000 TEMP(K) = 302.61 PRESS = -140.5 Etot = -37983.0331 EKtot = 6225.9399 EPtot = -44208.9731 BOND = 129.0020 ANGLE = 244.2475 DIHED = 455.8436 1-4 NB = 118.1350 1-4 EEL = -1333.7326 VDWAALS = 5517.3348 EELEC = -49339.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.7753 VIRIAL = 3252.2014 VOLUME = 101022.0348 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 9990000 TIME(PS) = 20130.000 TEMP(K) = 301.17 PRESS = 116.3 Etot = -37722.7357 EKtot = 6196.4536 EPtot = -43919.1894 BOND = 150.4017 ANGLE = 278.6819 DIHED = 444.4739 1-4 NB = 121.7273 1-4 EEL = -1366.5924 VDWAALS = 5353.1978 EELEC = -48901.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2955.0934 VIRIAL = 2702.7614 VOLUME = 100490.0534 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 10000000 TIME(PS) = 20150.000 TEMP(K) = 301.72 PRESS = -145.1 Etot = -37800.6348 EKtot = 6207.7109 EPtot = -44008.3457 BOND = 125.9783 ANGLE = 252.1746 DIHED = 453.9032 1-4 NB = 122.1329 1-4 EEL = -1356.0808 VDWAALS = 5321.1470 EELEC = -48927.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2910.3614 VIRIAL = 3227.0512 VOLUME = 101087.3130 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 10010000 TIME(PS) = 20170.000 TEMP(K) = 299.48 PRESS = -364.2 Etot = -37961.9784 EKtot = 6161.6465 EPtot = -44123.6249 BOND = 129.6368 ANGLE = 258.6788 DIHED = 452.5158 1-4 NB = 123.5862 1-4 EEL = -1354.1635 VDWAALS = 5245.4779 EELEC = -48979.3569 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2883.8622 VIRIAL = 3674.2481 VOLUME = 100525.3229 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 10020000 TIME(PS) = 20190.000 TEMP(K) = 300.82 PRESS = -169.0 Etot = -37884.1607 EKtot = 6189.1045 EPtot = -44073.2652 BOND = 132.6844 ANGLE = 254.7348 DIHED = 455.5041 1-4 NB = 119.4913 1-4 EEL = -1341.1729 VDWAALS = 5388.4159 EELEC = -49082.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.9442 VIRIAL = 3281.3863 VOLUME = 100708.6261 Density = 1.0422 ------------------------------------------------------------------------------ NSTEP = 10030000 TIME(PS) = 20210.000 TEMP(K) = 300.60 PRESS = -374.1 Etot = -37959.5315 EKtot = 6184.7578 EPtot = -44144.2893 BOND = 128.2661 ANGLE = 254.3600 DIHED = 447.7263 1-4 NB = 115.1888 1-4 EEL = -1343.3934 VDWAALS = 5232.2118 EELEC = -48978.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.0077 VIRIAL = 3728.3749 VOLUME = 100949.8409 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 10040000 TIME(PS) = 20230.000 TEMP(K) = 303.91 PRESS = -129.9 Etot = -37823.8368 EKtot = 6252.8623 EPtot = -44076.6991 BOND = 138.2350 ANGLE = 270.5724 DIHED = 440.8539 1-4 NB = 118.3229 1-4 EEL = -1360.8837 VDWAALS = 5464.1849 EELEC = -49147.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.4095 VIRIAL = 3212.1801 VOLUME = 101178.6269 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 10050000 TIME(PS) = 20250.000 TEMP(K) = 305.52 PRESS = -95.2 Etot = -37711.8607 EKtot = 6285.8311 EPtot = -43997.6918 BOND = 121.6686 ANGLE = 285.1608 DIHED = 447.8009 1-4 NB = 116.9578 1-4 EEL = -1340.4907 VDWAALS = 5360.4617 EELEC = -48989.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2962.5757 VIRIAL = 3169.6544 VOLUME = 100793.3221 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 10060000 TIME(PS) = 20270.000 TEMP(K) = 300.01 PRESS = -84.1 Etot = -37879.5244 EKtot = 6172.4707 EPtot = -44051.9951 BOND = 111.3804 ANGLE = 244.3765 DIHED = 460.2258 1-4 NB = 118.4297 1-4 EEL = -1331.7848 VDWAALS = 5346.1853 EELEC = -49000.8081 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2880.6468 VIRIAL = 3063.6535 VOLUME = 100839.4865 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 10070000 TIME(PS) = 20290.000 TEMP(K) = 302.62 PRESS = 185.3 Etot = -38030.9718 EKtot = 6226.1328 EPtot = -44257.1046 BOND = 124.1463 ANGLE = 232.2226 DIHED = 450.0761 1-4 NB = 121.8997 1-4 EEL = -1328.2963 VDWAALS = 5570.7632 EELEC = -49427.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2953.6446 VIRIAL = 2547.8740 VOLUME = 101434.4414 Density = 1.0348 ------------------------------------------------------------------------------ NSTEP = 10080000 TIME(PS) = 20310.000 TEMP(K) = 300.39 PRESS = -143.7 Etot = -37791.1049 EKtot = 6180.4336 EPtot = -43971.5385 BOND = 140.7145 ANGLE = 267.0587 DIHED = 427.7740 1-4 NB = 120.1103 1-4 EEL = -1357.8088 VDWAALS = 5341.8259 EELEC = -48911.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2980.9319 VIRIAL = 3294.7223 VOLUME = 101133.5897 Density = 1.0378 ------------------------------------------------------------------------------ NSTEP = 10090000 TIME(PS) = 20330.000 TEMP(K) = 301.73 PRESS = 113.7 Etot = -37871.8477 EKtot = 6207.9346 EPtot = -44079.7823 BOND = 106.4826 ANGLE = 265.0694 DIHED = 453.8018 1-4 NB = 126.3032 1-4 EEL = -1354.5436 VDWAALS = 5453.6190 EELEC = -49130.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.8008 VIRIAL = 2660.8650 VOLUME = 100580.1199 Density = 1.0435 ------------------------------------------------------------------------------ NSTEP = 10100000 TIME(PS) = 20350.000 TEMP(K) = 298.56 PRESS = 104.5 Etot = -37856.6179 EKtot = 6142.6147 EPtot = -43999.2326 BOND = 125.0023 ANGLE = 250.4326 DIHED = 457.1355 1-4 NB = 122.8864 1-4 EEL = -1339.9057 VDWAALS = 5429.2239 EELEC = -49044.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.5616 VIRIAL = 2695.8323 VOLUME = 100895.3498 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 10110000 TIME(PS) = 20370.000 TEMP(K) = 300.62 PRESS = 377.3 Etot = -37929.3141 EKtot = 6185.0532 EPtot = -44114.3673 BOND = 118.2318 ANGLE = 266.8392 DIHED = 440.6774 1-4 NB = 118.9233 1-4 EEL = -1339.2000 VDWAALS = 5499.7243 EELEC = -49219.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.9006 VIRIAL = 2122.3498 VOLUME = 100596.4932 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 10120000 TIME(PS) = 20390.000 TEMP(K) = 300.66 PRESS = 71.5 Etot = -37727.3178 EKtot = 6185.9927 EPtot = -43913.3105 BOND = 143.4726 ANGLE = 266.3586 DIHED = 449.9518 1-4 NB = 126.0667 1-4 EEL = -1334.8015 VDWAALS = 5334.3383 EELEC = -48898.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.1179 VIRIAL = 2743.2776 VOLUME = 100915.9891 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 10130000 TIME(PS) = 20410.000 TEMP(K) = 300.09 PRESS = 292.2 Etot = -37818.5089 EKtot = 6174.1484 EPtot = -43992.6573 BOND = 116.4533 ANGLE = 283.5948 DIHED = 449.5579 1-4 NB = 118.9945 1-4 EEL = -1327.2511 VDWAALS = 5461.4430 EELEC = -49095.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.7440 VIRIAL = 2253.2535 VOLUME = 100421.7861 Density = 1.0452 ------------------------------------------------------------------------------ NSTEP = 10140000 TIME(PS) = 20430.000 TEMP(K) = 298.57 PRESS = -203.4 Etot = -38091.7107 EKtot = 6142.9888 EPtot = -44234.6994 BOND = 136.3258 ANGLE = 271.0139 DIHED = 439.5889 1-4 NB = 118.7365 1-4 EEL = -1342.1816 VDWAALS = 5339.9678 EELEC = -49198.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.2879 VIRIAL = 3357.4498 VOLUME = 100904.5930 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 10150000 TIME(PS) = 20450.000 TEMP(K) = 299.25 PRESS = 239.8 Etot = -37899.9548 EKtot = 6156.9814 EPtot = -44056.9363 BOND = 147.0375 ANGLE = 244.4129 DIHED = 446.6754 1-4 NB = 117.6587 1-4 EEL = -1343.6937 VDWAALS = 5469.6929 EELEC = -49138.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.8015 VIRIAL = 2421.8715 VOLUME = 101211.5795 Density = 1.0370 ------------------------------------------------------------------------------ NSTEP = 10160000 TIME(PS) = 20470.000 TEMP(K) = 299.71 PRESS = 71.3 Etot = -37872.7506 EKtot = 6166.3530 EPtot = -44039.1037 BOND = 125.2514 ANGLE = 276.4135 DIHED = 439.5778 1-4 NB = 120.2560 1-4 EEL = -1337.8496 VDWAALS = 5393.7612 EELEC = -49056.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.9980 VIRIAL = 2749.3810 VOLUME = 101096.7690 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 10170000 TIME(PS) = 20490.000 TEMP(K) = 296.27 PRESS = -41.3 Etot = -37947.8945 EKtot = 6095.6270 EPtot = -44043.5215 BOND = 129.9967 ANGLE = 274.3559 DIHED = 445.0155 1-4 NB = 117.9522 1-4 EEL = -1324.9600 VDWAALS = 5490.8547 EELEC = -49176.7363 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2849.7440 VIRIAL = 2939.7339 VOLUME = 100872.9294 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 10180000 TIME(PS) = 20510.000 TEMP(K) = 300.35 PRESS = 123.2 Etot = -37883.8684 EKtot = 6179.5435 EPtot = -44063.4119 BOND = 147.9076 ANGLE = 280.1123 DIHED = 443.6079 1-4 NB = 116.2681 1-4 EEL = -1372.3460 VDWAALS = 5512.2406 EELEC = -49191.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2960.0590 VIRIAL = 2692.2784 VOLUME = 100700.2114 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 10190000 TIME(PS) = 20530.000 TEMP(K) = 297.77 PRESS = 238.8 Etot = -37878.7032 EKtot = 6126.4077 EPtot = -44005.1110 BOND = 135.8477 ANGLE = 264.2098 DIHED = 444.1005 1-4 NB = 119.2071 1-4 EEL = -1351.7958 VDWAALS = 5449.6515 EELEC = -49066.3318 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.9950 VIRIAL = 2412.4311 VOLUME = 100556.3811 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 10200000 TIME(PS) = 20550.000 TEMP(K) = 297.72 PRESS = 140.7 Etot = -37785.2630 EKtot = 6125.4805 EPtot = -43910.7435 BOND = 136.8056 ANGLE = 261.9860 DIHED = 453.7059 1-4 NB = 127.6155 1-4 EEL = -1373.6810 VDWAALS = 5449.7369 EELEC = -48966.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.9632 VIRIAL = 2611.7875 VOLUME = 101150.2525 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 10210000 TIME(PS) = 20570.000 TEMP(K) = 295.19 PRESS = 168.7 Etot = -37850.0980 EKtot = 6073.3809 EPtot = -43923.4788 BOND = 127.6572 ANGLE = 267.9014 DIHED = 444.8213 1-4 NB = 123.4404 1-4 EEL = -1369.7483 VDWAALS = 5425.6758 EELEC = -48943.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2835.9187 VIRIAL = 2467.8324 VOLUME = 101056.0174 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 10220000 TIME(PS) = 20590.000 TEMP(K) = 302.77 PRESS = -8.7 Etot = -37808.8005 EKtot = 6229.2300 EPtot = -44038.0305 BOND = 124.2303 ANGLE = 268.5841 DIHED = 450.1415 1-4 NB = 114.9452 1-4 EEL = -1331.3585 VDWAALS = 5347.3773 EELEC = -49011.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2996.2196 VIRIAL = 3015.1533 VOLUME = 100921.8833 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 10230000 TIME(PS) = 20610.000 TEMP(K) = 301.59 PRESS = 628.2 Etot = -37705.3766 EKtot = 6205.0425 EPtot = -43910.4191 BOND = 132.8558 ANGLE = 273.1035 DIHED = 443.0151 1-4 NB = 114.1744 1-4 EEL = -1355.5322 VDWAALS = 5541.0616 EELEC = -49059.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2913.1933 VIRIAL = 1544.6636 VOLUME = 100893.4607 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 10240000 TIME(PS) = 20630.000 TEMP(K) = 298.63 PRESS = 83.1 Etot = -37890.7603 EKtot = 6144.0537 EPtot = -44034.8140 BOND = 131.0137 ANGLE = 261.0996 DIHED = 452.9005 1-4 NB = 118.8012 1-4 EEL = -1355.6203 VDWAALS = 5372.9461 EELEC = -49015.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.2495 VIRIAL = 2683.6732 VOLUME = 101148.3207 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 10250000 TIME(PS) = 20650.000 TEMP(K) = 298.33 PRESS = -175.9 Etot = -37943.8869 EKtot = 6137.9395 EPtot = -44081.8264 BOND = 121.1815 ANGLE = 248.6741 DIHED = 460.7798 1-4 NB = 123.5154 1-4 EEL = -1348.3162 VDWAALS = 5281.9671 EELEC = -48969.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2854.7870 VIRIAL = 3237.8147 VOLUME = 100841.2747 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 10260000 TIME(PS) = 20670.000 TEMP(K) = 301.47 PRESS = -8.3 Etot = -37800.1986 EKtot = 6202.5518 EPtot = -44002.7504 BOND = 126.4571 ANGLE = 262.5756 DIHED = 449.5645 1-4 NB = 123.4308 1-4 EEL = -1318.9413 VDWAALS = 5319.7193 EELEC = -48965.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2924.0142 VIRIAL = 2942.0922 VOLUME = 101041.1704 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 10270000 TIME(PS) = 20690.000 TEMP(K) = 300.57 PRESS = -296.4 Etot = -37847.6936 EKtot = 6184.0801 EPtot = -44031.7737 BOND = 139.3563 ANGLE = 247.9229 DIHED = 456.2858 1-4 NB = 116.8129 1-4 EEL = -1358.8870 VDWAALS = 5330.5324 EELEC = -48963.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.3216 VIRIAL = 3523.5664 VOLUME = 100669.8702 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 10280000 TIME(PS) = 20710.000 TEMP(K) = 301.50 PRESS = 133.4 Etot = -37815.3546 EKtot = 6203.1729 EPtot = -44018.5275 BOND = 119.1324 ANGLE = 272.3690 DIHED = 443.4841 1-4 NB = 119.1054 1-4 EEL = -1349.9481 VDWAALS = 5513.1040 EELEC = -49135.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.7239 VIRIAL = 2614.3974 VOLUME = 101109.4715 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 10290000 TIME(PS) = 20730.000 TEMP(K) = 298.34 PRESS = 325.5 Etot = -37900.5368 EKtot = 6138.1094 EPtot = -44038.6462 BOND = 125.9301 ANGLE = 281.5710 DIHED = 454.0287 1-4 NB = 112.3172 1-4 EEL = -1349.0475 VDWAALS = 5596.3880 EELEC = -49259.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2875.9225 VIRIAL = 2165.3684 VOLUME = 101111.7938 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 10300000 TIME(PS) = 20750.000 TEMP(K) = 295.02 PRESS = -241.9 Etot = -38015.9213 EKtot = 6069.9561 EPtot = -44085.8774 BOND = 132.6419 ANGLE = 262.4639 DIHED = 447.6879 1-4 NB = 116.9895 1-4 EEL = -1341.0685 VDWAALS = 5416.6250 EELEC = -49121.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.3456 VIRIAL = 3430.5718 VOLUME = 100944.3715 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 10310000 TIME(PS) = 20770.000 TEMP(K) = 296.92 PRESS = -67.0 Etot = -37968.0219 EKtot = 6108.8647 EPtot = -44076.8866 BOND = 134.1345 ANGLE = 245.3020 DIHED = 442.8931 1-4 NB = 117.0023 1-4 EEL = -1337.5113 VDWAALS = 5431.7075 EELEC = -49110.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.6391 VIRIAL = 3024.4966 VOLUME = 100867.9479 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 10320000 TIME(PS) = 20790.000 TEMP(K) = 294.81 PRESS = -56.7 Etot = -38162.9974 EKtot = 6065.4409 EPtot = -44228.4383 BOND = 130.6209 ANGLE = 271.0107 DIHED = 442.7206 1-4 NB = 117.4358 1-4 EEL = -1331.1020 VDWAALS = 5474.8584 EELEC = -49333.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.0329 VIRIAL = 3017.7716 VOLUME = 101026.3148 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 10330000 TIME(PS) = 20810.000 TEMP(K) = 295.87 PRESS = 151.9 Etot = -38066.0647 EKtot = 6087.2983 EPtot = -44153.3631 BOND = 133.6534 ANGLE = 265.8016 DIHED = 437.3759 1-4 NB = 122.7993 1-4 EEL = -1355.7112 VDWAALS = 5508.6701 EELEC = -49265.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.9711 VIRIAL = 2576.7755 VOLUME = 100352.9482 Density = 1.0459 ------------------------------------------------------------------------------ NSTEP = 10340000 TIME(PS) = 20830.000 TEMP(K) = 299.45 PRESS = -76.2 Etot = -37900.0854 EKtot = 6161.0776 EPtot = -44061.1630 BOND = 130.6299 ANGLE = 253.5354 DIHED = 447.6810 1-4 NB = 104.6800 1-4 EEL = -1345.1901 VDWAALS = 5393.1202 EELEC = -49045.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.3986 VIRIAL = 3081.2389 VOLUME = 100805.7702 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 10350000 TIME(PS) = 20850.000 TEMP(K) = 302.16 PRESS = -48.0 Etot = -37899.1849 EKtot = 6216.7744 EPtot = -44115.9593 BOND = 117.7762 ANGLE = 245.2055 DIHED = 456.1051 1-4 NB = 117.4171 1-4 EEL = -1336.7075 VDWAALS = 5401.2937 EELEC = -49117.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2977.2598 VIRIAL = 3082.0117 VOLUME = 101147.1668 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 10360000 TIME(PS) = 20870.000 TEMP(K) = 301.40 PRESS = -126.6 Etot = -37941.4498 EKtot = 6201.0581 EPtot = -44142.5079 BOND = 134.4864 ANGLE = 242.6974 DIHED = 470.9617 1-4 NB = 118.5258 1-4 EEL = -1359.3615 VDWAALS = 5371.1539 EELEC = -49120.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2981.2349 VIRIAL = 3256.9428 VOLUME = 100893.3370 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 10370000 TIME(PS) = 20890.000 TEMP(K) = 303.43 PRESS = 309.4 Etot = -37813.3269 EKtot = 6242.9199 EPtot = -44056.2468 BOND = 127.6897 ANGLE = 264.5514 DIHED = 447.6941 1-4 NB = 124.0423 1-4 EEL = -1370.8656 VDWAALS = 5550.2087 EELEC = -49199.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2962.7016 VIRIAL = 2286.8548 VOLUME = 101174.0163 Density = 1.0374 ------------------------------------------------------------------------------ NSTEP = 10380000 TIME(PS) = 20910.000 TEMP(K) = 302.79 PRESS = 179.3 Etot = -37821.2633 EKtot = 6229.7036 EPtot = -44050.9669 BOND = 126.7743 ANGLE = 245.2704 DIHED = 451.3859 1-4 NB = 119.3476 1-4 EEL = -1331.3637 VDWAALS = 5471.8832 EELEC = -49134.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.7300 VIRIAL = 2508.6215 VOLUME = 101030.2641 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 10390000 TIME(PS) = 20930.000 TEMP(K) = 299.59 PRESS = -166.6 Etot = -37977.0224 EKtot = 6163.8486 EPtot = -44140.8710 BOND = 121.2958 ANGLE = 251.7948 DIHED = 454.6919 1-4 NB = 121.1585 1-4 EEL = -1348.2076 VDWAALS = 5419.9028 EELEC = -49161.5071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.7384 VIRIAL = 3272.0716 VOLUME = 101004.8390 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 10400000 TIME(PS) = 20950.000 TEMP(K) = 302.13 PRESS = 304.5 Etot = -37831.2368 EKtot = 6216.1318 EPtot = -44047.3686 BOND = 150.0453 ANGLE = 274.1306 DIHED = 466.4297 1-4 NB = 115.1474 1-4 EEL = -1358.4981 VDWAALS = 5503.9801 EELEC = -49198.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.9108 VIRIAL = 2272.7282 VOLUME = 100554.1586 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 10410000 TIME(PS) = 20970.000 TEMP(K) = 303.17 PRESS = -56.4 Etot = -37905.3833 EKtot = 6237.4468 EPtot = -44142.8301 BOND = 141.5354 ANGLE = 257.4477 DIHED = 459.9511 1-4 NB = 121.7281 1-4 EEL = -1354.9318 VDWAALS = 5494.7080 EELEC = -49263.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2975.2519 VIRIAL = 3098.0103 VOLUME = 100863.7507 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 10420000 TIME(PS) = 20990.000 TEMP(K) = 294.66 PRESS = 20.4 Etot = -38037.4014 EKtot = 6062.5303 EPtot = -44099.9317 BOND = 133.2301 ANGLE = 274.5138 DIHED = 447.5002 1-4 NB = 117.3428 1-4 EEL = -1375.6526 VDWAALS = 5563.5599 EELEC = -49260.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.7344 VIRIAL = 2867.1763 VOLUME = 101151.1036 Density = 1.0377 ------------------------------------------------------------------------------ NSTEP = 10430000 TIME(PS) = 21010.000 TEMP(K) = 304.88 PRESS = 379.6 Etot = -37773.9086 EKtot = 6272.7373 EPtot = -44046.6459 BOND = 143.7280 ANGLE = 252.0759 DIHED = 459.0758 1-4 NB = 116.0401 1-4 EEL = -1357.0165 VDWAALS = 5504.1167 EELEC = -49164.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2971.5547 VIRIAL = 2147.0257 VOLUME = 100607.8457 Density = 1.0433 ------------------------------------------------------------------------------ NSTEP = 10440000 TIME(PS) = 21030.000 TEMP(K) = 302.08 PRESS = 248.1 Etot = -37855.8369 EKtot = 6215.0840 EPtot = -44070.9209 BOND = 121.7789 ANGLE = 251.5648 DIHED = 446.9147 1-4 NB = 124.6889 1-4 EEL = -1350.5567 VDWAALS = 5448.9847 EELEC = -49114.2961 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.4704 VIRIAL = 2392.5287 VOLUME = 100811.7376 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 10450000 TIME(PS) = 21050.000 TEMP(K) = 301.19 PRESS = -153.8 Etot = -37792.7710 EKtot = 6196.8306 EPtot = -43989.6016 BOND = 105.8670 ANGLE = 262.1134 DIHED = 451.4156 1-4 NB = 117.6436 1-4 EEL = -1348.9700 VDWAALS = 5442.1678 EELEC = -49019.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2890.3604 VIRIAL = 3226.8432 VOLUME = 101321.5698 Density = 1.0359 ------------------------------------------------------------------------------ NSTEP = 10460000 TIME(PS) = 21070.000 TEMP(K) = 303.41 PRESS = -375.0 Etot = -37865.5941 EKtot = 6242.4917 EPtot = -44108.0858 BOND = 126.4380 ANGLE = 250.0827 DIHED = 447.2517 1-4 NB = 124.4389 1-4 EEL = -1355.1840 VDWAALS = 5309.0579 EELEC = -49010.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.2139 VIRIAL = 3716.9402 VOLUME = 100746.2367 Density = 1.0418 ------------------------------------------------------------------------------ NSTEP = 10470000 TIME(PS) = 21090.000 TEMP(K) = 298.38 PRESS = 85.5 Etot = -37764.6517 EKtot = 6139.0571 EPtot = -43903.7089 BOND = 122.6960 ANGLE = 260.1438 DIHED = 434.5695 1-4 NB = 129.5804 1-4 EEL = -1375.1235 VDWAALS = 5465.3619 EELEC = -48940.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2870.5072 VIRIAL = 2684.2355 VOLUME = 100881.7151 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 10480000 TIME(PS) = 21110.000 TEMP(K) = 297.68 PRESS = -256.8 Etot = -38016.5335 EKtot = 6124.5869 EPtot = -44141.1204 BOND = 131.1698 ANGLE = 261.7132 DIHED = 446.2937 1-4 NB = 122.5294 1-4 EEL = -1353.4874 VDWAALS = 5327.3166 EELEC = -49076.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.1630 VIRIAL = 3487.7226 VOLUME = 101111.4816 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 10490000 TIME(PS) = 21130.000 TEMP(K) = 297.92 PRESS = 168.2 Etot = -37820.2752 EKtot = 6129.4355 EPtot = -43949.7108 BOND = 128.2409 ANGLE = 267.6545 DIHED = 449.4509 1-4 NB = 118.4916 1-4 EEL = -1371.6893 VDWAALS = 5320.8306 EELEC = -48862.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2948.6975 VIRIAL = 2582.7133 VOLUME = 100774.7933 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 10500000 TIME(PS) = 21150.000 TEMP(K) = 299.82 PRESS = 60.1 Etot = -37893.0500 EKtot = 6168.6470 EPtot = -44061.6970 BOND = 120.4673 ANGLE = 270.4195 DIHED = 437.6684 1-4 NB = 113.3880 1-4 EEL = -1356.3612 VDWAALS = 5317.9325 EELEC = -48965.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2869.0494 VIRIAL = 2738.5453 VOLUME = 100592.2218 Density = 1.0434 ------------------------------------------------------------------------------ NSTEP = 10510000 TIME(PS) = 21170.000 TEMP(K) = 293.63 PRESS = 110.4 Etot = -37958.0101 EKtot = 6041.1636 EPtot = -43999.1737 BOND = 126.6591 ANGLE = 254.9274 DIHED = 450.0757 1-4 NB = 119.5376 1-4 EEL = -1361.2562 VDWAALS = 5433.5529 EELEC = -49022.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2886.6817 VIRIAL = 2646.0647 VOLUME = 100959.4507 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 10520000 TIME(PS) = 21190.000 TEMP(K) = 298.21 PRESS = 129.1 Etot = -37940.7718 EKtot = 6135.5586 EPtot = -44076.3304 BOND = 117.2249 ANGLE = 274.4929 DIHED = 446.6836 1-4 NB = 111.5587 1-4 EEL = -1374.2009 VDWAALS = 5538.1522 EELEC = -49190.2417 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.5333 VIRIAL = 2638.9031 VOLUME = 101071.9147 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 10530000 TIME(PS) = 21210.000 TEMP(K) = 293.77 PRESS = -301.1 Etot = -38009.9367 EKtot = 6044.1519 EPtot = -44054.0886 BOND = 120.3829 ANGLE = 267.9205 DIHED = 456.9940 1-4 NB = 120.7662 1-4 EEL = -1357.1977 VDWAALS = 5314.2484 EELEC = -48977.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2820.4474 VIRIAL = 3473.5765 VOLUME = 100471.8421 Density = 1.0447 ------------------------------------------------------------------------------ NSTEP = 10540000 TIME(PS) = 21230.000 TEMP(K) = 300.25 PRESS = 259.5 Etot = -37889.5314 EKtot = 6177.4624 EPtot = -44066.9938 BOND = 119.4436 ANGLE = 266.4360 DIHED = 450.4982 1-4 NB = 122.9304 1-4 EEL = -1378.6535 VDWAALS = 5582.4770 EELEC = -49230.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.0479 VIRIAL = 2335.6451 VOLUME = 100725.8735 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 10550000 TIME(PS) = 21250.000 TEMP(K) = 303.31 PRESS = -5.9 Etot = -37871.1203 EKtot = 6240.3213 EPtot = -44111.4416 BOND = 140.3500 ANGLE = 248.1423 DIHED = 426.1657 1-4 NB = 115.8832 1-4 EEL = -1358.8331 VDWAALS = 5442.5620 EELEC = -49125.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.8622 VIRIAL = 2905.8111 VOLUME = 101167.9290 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 10560000 TIME(PS) = 21270.000 TEMP(K) = 304.24 PRESS = 263.6 Etot = -37820.4892 EKtot = 6259.4863 EPtot = -44079.9755 BOND = 147.6859 ANGLE = 273.6395 DIHED = 442.1279 1-4 NB = 122.9090 1-4 EEL = -1359.1819 VDWAALS = 5547.5417 EELEC = -49254.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.9053 VIRIAL = 2371.3548 VOLUME = 100947.7184 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 10570000 TIME(PS) = 21290.000 TEMP(K) = 298.15 PRESS = -64.5 Etot = -37713.5045 EKtot = 6134.1719 EPtot = -43847.6764 BOND = 149.2624 ANGLE = 264.6686 DIHED = 437.7095 1-4 NB = 119.1718 1-4 EEL = -1367.4701 VDWAALS = 5308.4352 EELEC = -48759.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2847.8226 VIRIAL = 2988.6054 VOLUME = 101078.8285 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 10580000 TIME(PS) = 21310.000 TEMP(K) = 298.70 PRESS = -124.3 Etot = -37889.9713 EKtot = 6145.5801 EPtot = -44035.5513 BOND = 128.1226 ANGLE = 265.5744 DIHED = 438.6065 1-4 NB = 112.3465 1-4 EEL = -1353.8193 VDWAALS = 5326.8354 EELEC = -48953.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.0643 VIRIAL = 3193.4408 VOLUME = 100731.0568 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 10590000 TIME(PS) = 21330.000 TEMP(K) = 295.66 PRESS = -287.5 Etot = -37994.6467 EKtot = 6083.0654 EPtot = -44077.7121 BOND = 127.5394 ANGLE = 277.8310 DIHED = 431.7085 1-4 NB = 117.7211 1-4 EEL = -1342.3384 VDWAALS = 5335.7300 EELEC = -49025.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2836.8529 VIRIAL = 3462.6038 VOLUME = 100801.9809 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 10600000 TIME(PS) = 21350.000 TEMP(K) = 302.96 PRESS = -494.6 Etot = -37830.8634 EKtot = 6233.1875 EPtot = -44064.0509 BOND = 143.4556 ANGLE = 266.2886 DIHED = 429.3502 1-4 NB = 119.0113 1-4 EEL = -1348.8403 VDWAALS = 5213.1715 EELEC = -48886.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.9785 VIRIAL = 4022.2880 VOLUME = 100794.3265 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 10610000 TIME(PS) = 21370.000 TEMP(K) = 295.50 PRESS = -270.4 Etot = -37885.5017 EKtot = 6079.8330 EPtot = -43965.3347 BOND = 117.8158 ANGLE = 264.3571 DIHED = 447.1408 1-4 NB = 120.0753 1-4 EEL = -1349.8700 VDWAALS = 5245.1653 EELEC = -48810.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.4065 VIRIAL = 3467.7783 VOLUME = 101123.3878 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 10620000 TIME(PS) = 21390.000 TEMP(K) = 296.20 PRESS = -78.6 Etot = -38004.6665 EKtot = 6094.2236 EPtot = -44098.8901 BOND = 120.2130 ANGLE = 237.4307 DIHED = 450.2674 1-4 NB = 118.8075 1-4 EEL = -1362.0883 VDWAALS = 5403.8853 EELEC = -49067.4058 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2868.2229 VIRIAL = 3039.1835 VOLUME = 100701.8340 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 10630000 TIME(PS) = 21410.000 TEMP(K) = 300.92 PRESS = -247.4 Etot = -37938.0817 EKtot = 6191.3252 EPtot = -44129.4069 BOND = 129.5991 ANGLE = 266.2733 DIHED = 434.2195 1-4 NB = 119.4137 1-4 EEL = -1349.5475 VDWAALS = 5236.6718 EELEC = -48966.0368 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.2959 VIRIAL = 3443.3911 VOLUME = 100538.5845 Density = 1.0440 ------------------------------------------------------------------------------ NSTEP = 10640000 TIME(PS) = 21430.000 TEMP(K) = 300.82 PRESS = -221.1 Etot = -37870.3624 EKtot = 6189.1865 EPtot = -44059.5489 BOND = 123.6406 ANGLE = 242.3674 DIHED = 454.7119 1-4 NB = 123.1692 1-4 EEL = -1346.5349 VDWAALS = 5302.0755 EELEC = -48958.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.7261 VIRIAL = 3424.0692 VOLUME = 101035.1605 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 10650000 TIME(PS) = 21450.000 TEMP(K) = 300.86 PRESS = 29.7 Etot = -37790.4547 EKtot = 6190.1133 EPtot = -43980.5680 BOND = 132.5676 ANGLE = 260.9657 DIHED = 428.9279 1-4 NB = 112.1819 1-4 EEL = -1349.5344 VDWAALS = 5418.1887 EELEC = -48983.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2961.4602 VIRIAL = 2896.5455 VOLUME = 101164.9325 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 10660000 TIME(PS) = 21470.000 TEMP(K) = 301.31 PRESS = 49.6 Etot = -37849.2074 EKtot = 6199.2227 EPtot = -44048.4301 BOND = 124.3075 ANGLE = 260.3875 DIHED = 437.2240 1-4 NB = 120.9970 1-4 EEL = -1350.1897 VDWAALS = 5363.9964 EELEC = -49005.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.8556 VIRIAL = 2811.0471 VOLUME = 100610.6676 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 10670000 TIME(PS) = 21490.000 TEMP(K) = 302.79 PRESS = -434.3 Etot = -37770.1787 EKtot = 6229.6284 EPtot = -43999.8071 BOND = 119.8053 ANGLE = 261.2661 DIHED = 464.4006 1-4 NB = 119.6275 1-4 EEL = -1353.3499 VDWAALS = 5253.2422 EELEC = -48864.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.2572 VIRIAL = 3852.8051 VOLUME = 100622.1022 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 10680000 TIME(PS) = 21510.000 TEMP(K) = 298.13 PRESS = 263.8 Etot = -37815.4365 EKtot = 6133.8906 EPtot = -43949.3271 BOND = 135.2518 ANGLE = 252.7537 DIHED = 447.1539 1-4 NB = 123.1484 1-4 EEL = -1341.7505 VDWAALS = 5486.2604 EELEC = -49052.1449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.2584 VIRIAL = 2323.9761 VOLUME = 101163.7337 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 10690000 TIME(PS) = 21530.000 TEMP(K) = 296.12 PRESS = -7.2 Etot = -38024.5877 EKtot = 6092.4395 EPtot = -44117.0271 BOND = 141.9680 ANGLE = 248.9748 DIHED = 440.7417 1-4 NB = 125.6071 1-4 EEL = -1340.2514 VDWAALS = 5534.5421 EELEC = -49268.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2834.4947 VIRIAL = 2850.2472 VOLUME = 100881.2987 Density = 1.0404 ------------------------------------------------------------------------------ NSTEP = 10700000 TIME(PS) = 21550.000 TEMP(K) = 300.71 PRESS = 465.4 Etot = -38003.1710 EKtot = 6186.9272 EPtot = -44190.0983 BOND = 127.9458 ANGLE = 260.0641 DIHED = 447.4928 1-4 NB = 122.4609 1-4 EEL = -1368.1050 VDWAALS = 5656.1613 EELEC = -49436.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.0030 VIRIAL = 1921.6134 VOLUME = 100844.4408 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 10710000 TIME(PS) = 21570.000 TEMP(K) = 300.89 PRESS = -123.5 Etot = -37939.8479 EKtot = 6190.7197 EPtot = -44130.5676 BOND = 119.1249 ANGLE = 265.5086 DIHED = 445.3996 1-4 NB = 121.6243 1-4 EEL = -1359.8050 VDWAALS = 5354.6948 EELEC = -49077.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.1714 VIRIAL = 3178.9699 VOLUME = 100448.7742 Density = 1.0449 ------------------------------------------------------------------------------ NSTEP = 10720000 TIME(PS) = 21590.000 TEMP(K) = 300.19 PRESS = 262.6 Etot = -37795.8323 EKtot = 6176.2646 EPtot = -43972.0970 BOND = 122.4166 ANGLE = 241.7630 DIHED = 439.4686 1-4 NB = 120.4774 1-4 EEL = -1356.9652 VDWAALS = 5347.6409 EELEC = -48886.8982 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2906.6337 VIRIAL = 2337.0485 VOLUME = 100452.6430 Density = 1.0449 ------------------------------------------------------------------------------ NSTEP = 10730000 TIME(PS) = 21610.000 TEMP(K) = 302.16 PRESS = -77.9 Etot = -37842.4009 EKtot = 6216.7573 EPtot = -44059.1582 BOND = 137.6221 ANGLE = 252.2911 DIHED = 440.9668 1-4 NB = 124.3114 1-4 EEL = -1332.7785 VDWAALS = 5452.4891 EELEC = -49134.0602 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2869.2353 VIRIAL = 3038.5819 VOLUME = 100622.3407 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 10740000 TIME(PS) = 21630.000 TEMP(K) = 299.60 PRESS = -102.8 Etot = -38012.2555 EKtot = 6164.1074 EPtot = -44176.3630 BOND = 117.3159 ANGLE = 276.8004 DIHED = 435.3354 1-4 NB = 122.5493 1-4 EEL = -1352.5130 VDWAALS = 5424.3523 EELEC = -49200.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2953.5771 VIRIAL = 3177.5657 VOLUME = 100870.9773 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 10750000 TIME(PS) = 21650.000 TEMP(K) = 300.04 PRESS = -303.3 Etot = -37877.9991 EKtot = 6173.2329 EPtot = -44051.2320 BOND = 142.8657 ANGLE = 253.3259 DIHED = 427.2619 1-4 NB = 119.6379 1-4 EEL = -1363.8450 VDWAALS = 5322.1734 EELEC = -48952.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.9037 VIRIAL = 3570.1882 VOLUME = 100842.3587 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 10760000 TIME(PS) = 21670.000 TEMP(K) = 298.08 PRESS = -24.0 Etot = -37785.6927 EKtot = 6132.8809 EPtot = -43918.5736 BOND = 119.7738 ANGLE = 269.3622 DIHED = 436.3568 1-4 NB = 121.0799 1-4 EEL = -1359.2723 VDWAALS = 5353.6047 EELEC = -48859.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.9923 VIRIAL = 2945.2536 VOLUME = 100692.1289 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 10770000 TIME(PS) = 21690.000 TEMP(K) = 296.70 PRESS = -55.6 Etot = -37963.9446 EKtot = 6104.3589 EPtot = -44068.3035 BOND = 146.3944 ANGLE = 268.9421 DIHED = 440.9991 1-4 NB = 123.5193 1-4 EEL = -1359.4198 VDWAALS = 5375.5133 EELEC = -49064.2519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2861.4972 VIRIAL = 2982.1699 VOLUME = 100498.1776 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 10780000 TIME(PS) = 21710.000 TEMP(K) = 301.25 PRESS = 53.6 Etot = -37957.3291 EKtot = 6197.9849 EPtot = -44155.3139 BOND = 128.1175 ANGLE = 254.1572 DIHED = 444.8939 1-4 NB = 121.4030 1-4 EEL = -1337.6941 VDWAALS = 5446.5257 EELEC = -49212.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2872.8041 VIRIAL = 2755.8550 VOLUME = 100990.0622 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 10790000 TIME(PS) = 21730.000 TEMP(K) = 299.25 PRESS = -1.3 Etot = -37906.7654 EKtot = 6156.9395 EPtot = -44063.7048 BOND = 124.2958 ANGLE = 267.6858 DIHED = 445.4060 1-4 NB = 115.5372 1-4 EEL = -1340.3675 VDWAALS = 5349.9104 EELEC = -49026.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.7322 VIRIAL = 2932.4690 VOLUME = 100737.9244 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 10800000 TIME(PS) = 21750.000 TEMP(K) = 299.13 PRESS = 119.0 Etot = -37820.9688 EKtot = 6154.3169 EPtot = -43975.2857 BOND = 127.9175 ANGLE = 276.8242 DIHED = 442.3979 1-4 NB = 121.6608 1-4 EEL = -1348.7304 VDWAALS = 5405.4181 EELEC = -49000.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.5279 VIRIAL = 2654.6489 VOLUME = 101544.9328 Density = 1.0336 ------------------------------------------------------------------------------ NSTEP = 10810000 TIME(PS) = 21770.000 TEMP(K) = 298.65 PRESS = 251.5 Etot = -37943.8185 EKtot = 6144.6382 EPtot = -44088.4566 BOND = 132.3505 ANGLE = 272.8150 DIHED = 442.8169 1-4 NB = 121.7725 1-4 EEL = -1337.0257 VDWAALS = 5505.9883 EELEC = -49227.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2858.5049 VIRIAL = 2310.0282 VOLUME = 101015.9270 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 10820000 TIME(PS) = 21790.000 TEMP(K) = 299.42 PRESS = -234.3 Etot = -37957.4723 EKtot = 6160.3867 EPtot = -44117.8590 BOND = 137.9141 ANGLE = 269.8772 DIHED = 439.3565 1-4 NB = 115.5036 1-4 EEL = -1361.8099 VDWAALS = 5328.3865 EELEC = -49047.0871 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.5449 VIRIAL = 3452.0489 VOLUME = 100719.9675 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 10830000 TIME(PS) = 21810.000 TEMP(K) = 299.78 PRESS = -199.3 Etot = -37833.2692 EKtot = 6167.8770 EPtot = -44001.1461 BOND = 126.5700 ANGLE = 272.2903 DIHED = 448.8703 1-4 NB = 119.0486 1-4 EEL = -1363.4917 VDWAALS = 5322.7176 EELEC = -48927.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.2466 VIRIAL = 3349.1716 VOLUME = 100858.8655 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 10840000 TIME(PS) = 21830.000 TEMP(K) = 296.05 PRESS = -15.1 Etot = -38016.3261 EKtot = 6090.9678 EPtot = -44107.2939 BOND = 125.7919 ANGLE = 237.8657 DIHED = 436.7569 1-4 NB = 122.1302 1-4 EEL = -1350.4026 VDWAALS = 5372.1655 EELEC = -49051.6016 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.8184 VIRIAL = 2898.5102 VOLUME = 100417.9122 Density = 1.0452 ------------------------------------------------------------------------------ NSTEP = 10850000 TIME(PS) = 21850.000 TEMP(K) = 298.50 PRESS = -174.9 Etot = -37855.3744 EKtot = 6141.4995 EPtot = -43996.8739 BOND = 132.9281 ANGLE = 270.3332 DIHED = 445.5523 1-4 NB = 118.3014 1-4 EEL = -1351.3787 VDWAALS = 5321.6584 EELEC = -48934.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2945.4463 VIRIAL = 3326.7182 VOLUME = 100974.4742 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 10860000 TIME(PS) = 21870.000 TEMP(K) = 298.90 PRESS = -34.3 Etot = -37932.5270 EKtot = 6149.6372 EPtot = -44082.1642 BOND = 121.1263 ANGLE = 273.1810 DIHED = 442.5138 1-4 NB = 115.3074 1-4 EEL = -1357.6970 VDWAALS = 5418.0333 EELEC = -49094.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.8707 VIRIAL = 3019.9594 VOLUME = 101312.9180 Density = 1.0360 ------------------------------------------------------------------------------ NSTEP = 10870000 TIME(PS) = 21890.000 TEMP(K) = 299.90 PRESS = 153.3 Etot = -37999.2295 EKtot = 6170.3477 EPtot = -44169.5772 BOND = 144.6360 ANGLE = 262.1341 DIHED = 442.2892 1-4 NB = 122.1172 1-4 EEL = -1349.6189 VDWAALS = 5477.2278 EELEC = -49268.3626 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.6913 VIRIAL = 2583.7901 VOLUME = 100855.6700 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 10880000 TIME(PS) = 21910.000 TEMP(K) = 299.63 PRESS = -125.8 Etot = -38076.1305 EKtot = 6164.6270 EPtot = -44240.7575 BOND = 134.0452 ANGLE = 263.4359 DIHED = 433.2991 1-4 NB = 117.5312 1-4 EEL = -1368.4466 VDWAALS = 5500.7112 EELEC = -49321.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.4723 VIRIAL = 3195.0882 VOLUME = 101068.0372 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 10890000 TIME(PS) = 21930.000 TEMP(K) = 294.83 PRESS = -64.3 Etot = -38064.3680 EKtot = 6065.9355 EPtot = -44130.3036 BOND = 137.0099 ANGLE = 257.7278 DIHED = 443.9084 1-4 NB = 122.6519 1-4 EEL = -1368.9766 VDWAALS = 5475.3391 EELEC = -49197.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2852.4415 VIRIAL = 2992.3545 VOLUME = 100795.1998 Density = 1.0413 ------------------------------------------------------------------------------ NSTEP = 10900000 TIME(PS) = 21950.000 TEMP(K) = 299.49 PRESS = 70.8 Etot = -37767.1598 EKtot = 6161.9092 EPtot = -43929.0690 BOND = 139.1172 ANGLE = 251.1710 DIHED = 445.3638 1-4 NB = 120.4042 1-4 EEL = -1355.3637 VDWAALS = 5292.5508 EELEC = -48822.3123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.4901 VIRIAL = 2800.6963 VOLUME = 100581.6130 Density = 1.0435 ------------------------------------------------------------------------------ NSTEP = 10910000 TIME(PS) = 21970.000 TEMP(K) = 298.98 PRESS = 387.9 Etot = -37878.2555 EKtot = 6151.2803 EPtot = -44029.5358 BOND = 117.9607 ANGLE = 264.5020 DIHED = 449.1662 1-4 NB = 121.6772 1-4 EEL = -1321.2058 VDWAALS = 5560.5798 EELEC = -49222.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2889.5178 VIRIAL = 2046.3725 VOLUME = 100674.2253 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 10920000 TIME(PS) = 21990.000 TEMP(K) = 294.04 PRESS = 345.9 Etot = -38073.2570 EKtot = 6049.6001 EPtot = -44122.8571 BOND = 116.8003 ANGLE = 255.4596 DIHED = 438.0367 1-4 NB = 123.5690 1-4 EEL = -1366.9423 VDWAALS = 5494.5536 EELEC = -49184.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2841.3703 VIRIAL = 2089.9898 VOLUME = 100611.5071 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 10930000 TIME(PS) = 22010.000 TEMP(K) = 303.96 PRESS = 421.3 Etot = -37776.9902 EKtot = 6253.8286 EPtot = -44030.8188 BOND = 145.7918 ANGLE = 255.9267 DIHED = 439.1375 1-4 NB = 117.3467 1-4 EEL = -1346.8366 VDWAALS = 5484.4815 EELEC = -49126.6664 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2932.6469 VIRIAL = 2015.9747 VOLUME = 100778.8142 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 10940000 TIME(PS) = 22030.000 TEMP(K) = 301.75 PRESS = -55.1 Etot = -37760.8687 EKtot = 6208.3511 EPtot = -43969.2198 BOND = 133.5158 ANGLE = 268.4966 DIHED = 448.0185 1-4 NB = 121.7668 1-4 EEL = -1347.0560 VDWAALS = 5377.3809 EELEC = -48971.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.1262 VIRIAL = 3052.8715 VOLUME = 100688.8936 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 10950000 TIME(PS) = 22050.000 TEMP(K) = 301.46 PRESS = 243.2 Etot = -37772.1779 EKtot = 6202.3291 EPtot = -43974.5070 BOND = 127.2817 ANGLE = 251.7529 DIHED = 441.6015 1-4 NB = 117.6422 1-4 EEL = -1341.3235 VDWAALS = 5425.9215 EELEC = -48997.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2971.3621 VIRIAL = 2441.7424 VOLUME = 100850.4452 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 10960000 TIME(PS) = 22070.000 TEMP(K) = 293.29 PRESS = -93.2 Etot = -37996.8211 EKtot = 6034.3652 EPtot = -44031.1864 BOND = 125.7964 ANGLE = 281.9375 DIHED = 437.8765 1-4 NB = 120.6353 1-4 EEL = -1334.5721 VDWAALS = 5385.1300 EELEC = -49047.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2804.3257 VIRIAL = 3007.2014 VOLUME = 100803.1130 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 10970000 TIME(PS) = 22090.000 TEMP(K) = 302.93 PRESS = -270.1 Etot = -37834.1762 EKtot = 6232.5220 EPtot = -44066.6982 BOND = 150.5225 ANGLE = 290.6628 DIHED = 429.8886 1-4 NB = 115.8090 1-4 EEL = -1358.7370 VDWAALS = 5276.2147 EELEC = -48971.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.8047 VIRIAL = 3518.4436 VOLUME = 101268.6333 Density = 1.0365 ------------------------------------------------------------------------------ NSTEP = 10980000 TIME(PS) = 22110.000 TEMP(K) = 298.92 PRESS = 479.7 Etot = -38047.4779 EKtot = 6149.9985 EPtot = -44197.4765 BOND = 157.0889 ANGLE = 265.7018 DIHED = 456.3484 1-4 NB = 120.8143 1-4 EEL = -1373.2075 VDWAALS = 5619.3537 EELEC = -49443.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2875.5584 VIRIAL = 1829.8046 VOLUME = 100977.6108 Density = 1.0394 ------------------------------------------------------------------------------ NSTEP = 10990000 TIME(PS) = 22130.000 TEMP(K) = 295.22 PRESS = -195.4 Etot = -38032.5005 EKtot = 6073.9873 EPtot = -44106.4878 BOND = 127.5107 ANGLE = 262.7201 DIHED = 441.0455 1-4 NB = 119.9035 1-4 EEL = -1360.8508 VDWAALS = 5414.1218 EELEC = -49110.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2879.8310 VIRIAL = 3304.9086 VOLUME = 100729.5407 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 11000000 TIME(PS) = 22150.000 TEMP(K) = 302.61 PRESS = 30.4 Etot = -37837.5972 EKtot = 6226.0425 EPtot = -44063.6397 BOND = 124.3436 ANGLE = 253.7728 DIHED = 441.3070 1-4 NB = 115.5663 1-4 EEL = -1345.8855 VDWAALS = 5541.5154 EELEC = -49194.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.9951 VIRIAL = 2903.7955 VOLUME = 100805.4741 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 11010000 TIME(PS) = 22170.000 TEMP(K) = 302.52 PRESS = 252.3 Etot = -37926.0705 EKtot = 6224.1914 EPtot = -44150.2619 BOND = 128.9383 ANGLE = 241.1861 DIHED = 443.1303 1-4 NB = 124.2620 1-4 EEL = -1362.0521 VDWAALS = 5482.1593 EELEC = -49207.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2934.8379 VIRIAL = 2385.7129 VOLUME = 100823.1503 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 11020000 TIME(PS) = 22190.000 TEMP(K) = 301.60 PRESS = 145.5 Etot = -37903.6362 EKtot = 6205.2607 EPtot = -44108.8969 BOND = 130.5523 ANGLE = 246.0332 DIHED = 446.2849 1-4 NB = 114.0824 1-4 EEL = -1363.5131 VDWAALS = 5474.0212 EELEC = -49156.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.3982 VIRIAL = 2605.2358 VOLUME = 100956.1418 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 11030000 TIME(PS) = 22210.000 TEMP(K) = 301.16 PRESS = 294.4 Etot = -37834.0124 EKtot = 6196.2207 EPtot = -44030.2331 BOND = 127.0855 ANGLE = 257.8027 DIHED = 453.5128 1-4 NB = 123.9159 1-4 EEL = -1350.6304 VDWAALS = 5446.8432 EELEC = -49088.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.4929 VIRIAL = 2283.8647 VOLUME = 101102.6539 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 11040000 TIME(PS) = 22230.000 TEMP(K) = 300.88 PRESS = -295.4 Etot = -37878.3459 EKtot = 6190.3770 EPtot = -44068.7228 BOND = 115.9692 ANGLE = 263.0106 DIHED = 445.1618 1-4 NB = 118.1166 1-4 EEL = -1350.2446 VDWAALS = 5283.8436 EELEC = -48944.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2931.2202 VIRIAL = 3574.3406 VOLUME = 100820.8565 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 11050000 TIME(PS) = 22250.000 TEMP(K) = 297.99 PRESS = -249.8 Etot = -38001.8508 EKtot = 6130.9766 EPtot = -44132.8274 BOND = 119.0482 ANGLE = 263.1133 DIHED = 451.7845 1-4 NB = 124.4426 1-4 EEL = -1333.4657 VDWAALS = 5398.2543 EELEC = -49156.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.2756 VIRIAL = 3410.0715 VOLUME = 100998.5645 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 11060000 TIME(PS) = 22270.000 TEMP(K) = 299.58 PRESS = -86.7 Etot = -37991.0298 EKtot = 6163.6426 EPtot = -44154.6723 BOND = 133.6112 ANGLE = 264.1518 DIHED = 435.0301 1-4 NB = 120.5448 1-4 EEL = -1352.7563 VDWAALS = 5427.1631 EELEC = -49182.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2824.6062 VIRIAL = 3013.3255 VOLUME = 100838.6092 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 11070000 TIME(PS) = 22290.000 TEMP(K) = 296.74 PRESS = -362.7 Etot = -37873.7110 EKtot = 6105.2866 EPtot = -43978.9976 BOND = 125.1591 ANGLE = 260.4009 DIHED = 432.1870 1-4 NB = 125.0279 1-4 EEL = -1340.8255 VDWAALS = 5202.6972 EELEC = -48783.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.4958 VIRIAL = 3707.3661 VOLUME = 100743.0030 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 11080000 TIME(PS) = 22310.000 TEMP(K) = 303.05 PRESS = 209.1 Etot = -37741.4299 EKtot = 6235.0249 EPtot = -43976.4548 BOND = 125.1564 ANGLE = 255.9157 DIHED = 448.0919 1-4 NB = 119.3827 1-4 EEL = -1361.7391 VDWAALS = 5448.1332 EELEC = -49011.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2950.1181 VIRIAL = 2494.6766 VOLUME = 100896.0613 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 11090000 TIME(PS) = 22330.000 TEMP(K) = 296.75 PRESS = -80.4 Etot = -37774.9727 EKtot = 6105.4404 EPtot = -43880.4131 BOND = 117.2643 ANGLE = 261.5983 DIHED = 446.4166 1-4 NB = 120.8119 1-4 EEL = -1352.5185 VDWAALS = 5355.6621 EELEC = -48829.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2824.9904 VIRIAL = 2999.3713 VOLUME = 100502.7238 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 11100000 TIME(PS) = 22350.000 TEMP(K) = 304.71 PRESS = -256.5 Etot = -37725.2028 EKtot = 6269.2012 EPtot = -43994.4040 BOND = 128.3714 ANGLE = 276.1805 DIHED = 442.4918 1-4 NB = 116.9048 1-4 EEL = -1368.1145 VDWAALS = 5266.2919 EELEC = -48856.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2968.9023 VIRIAL = 3527.4840 VOLUME = 100867.9362 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 11110000 TIME(PS) = 22370.000 TEMP(K) = 295.69 PRESS = 117.1 Etot = -37872.4059 EKtot = 6083.6758 EPtot = -43956.0817 BOND = 145.9367 ANGLE = 261.9816 DIHED = 442.8735 1-4 NB = 118.3903 1-4 EEL = -1357.4957 VDWAALS = 5544.9878 EELEC = -49112.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2845.5193 VIRIAL = 2590.3638 VOLUME = 100930.7709 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 11120000 TIME(PS) = 22390.000 TEMP(K) = 296.63 PRESS = -44.1 Etot = -38069.5362 EKtot = 6103.0029 EPtot = -44172.5391 BOND = 134.0626 ANGLE = 298.6358 DIHED = 457.5202 1-4 NB = 121.6707 1-4 EEL = -1360.4508 VDWAALS = 5500.2747 EELEC = -49324.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.4727 VIRIAL = 2961.2122 VOLUME = 100459.7217 Density = 1.0448 ------------------------------------------------------------------------------ NSTEP = 11130000 TIME(PS) = 22410.000 TEMP(K) = 302.26 PRESS = -658.6 Etot = -38077.8206 EKtot = 6218.8115 EPtot = -44296.6321 BOND = 130.2276 ANGLE = 238.4521 DIHED = 448.4120 1-4 NB = 114.0496 1-4 EEL = -1352.3528 VDWAALS = 5256.5749 EELEC = -49131.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.9113 VIRIAL = 4362.6131 VOLUME = 101039.1686 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 11140000 TIME(PS) = 22430.000 TEMP(K) = 293.37 PRESS = -328.0 Etot = -37998.4853 EKtot = 6036.0083 EPtot = -44034.4936 BOND = 137.4812 ANGLE = 273.7960 DIHED = 442.7564 1-4 NB = 117.8254 1-4 EEL = -1363.3098 VDWAALS = 5369.1159 EELEC = -49012.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2800.0301 VIRIAL = 3512.8934 VOLUME = 100670.1624 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 11150000 TIME(PS) = 22450.000 TEMP(K) = 299.87 PRESS = 37.2 Etot = -38044.8447 EKtot = 6169.7339 EPtot = -44214.5785 BOND = 136.1103 ANGLE = 276.5668 DIHED = 452.0939 1-4 NB = 121.8628 1-4 EEL = -1359.1486 VDWAALS = 5510.1812 EELEC = -49352.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2877.5441 VIRIAL = 2796.2949 VOLUME = 101022.6337 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 11160000 TIME(PS) = 22470.000 TEMP(K) = 298.85 PRESS = -99.9 Etot = -37853.0092 EKtot = 6148.5830 EPtot = -44001.5922 BOND = 125.4386 ANGLE = 289.1991 DIHED = 438.3783 1-4 NB = 118.8527 1-4 EEL = -1368.1424 VDWAALS = 5395.7508 EELEC = -49001.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2881.7511 VIRIAL = 3099.1359 VOLUME = 100830.7879 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 11170000 TIME(PS) = 22490.000 TEMP(K) = 296.71 PRESS = 249.0 Etot = -37916.8744 EKtot = 6104.6484 EPtot = -44021.5229 BOND = 146.6993 ANGLE = 295.3701 DIHED = 451.8045 1-4 NB = 118.5766 1-4 EEL = -1381.9571 VDWAALS = 5584.1431 EELEC = -49236.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2847.4133 VIRIAL = 2302.9577 VOLUME = 101253.7345 Density = 1.0366 ------------------------------------------------------------------------------ NSTEP = 11180000 TIME(PS) = 22510.000 TEMP(K) = 301.71 PRESS = -55.9 Etot = -37888.0892 EKtot = 6207.5356 EPtot = -44095.6248 BOND = 136.6128 ANGLE = 271.2317 DIHED = 449.0987 1-4 NB = 116.3432 1-4 EEL = -1370.9363 VDWAALS = 5386.3655 EELEC = -49084.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.5908 VIRIAL = 3065.7235 VOLUME = 101130.4651 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 11190000 TIME(PS) = 22530.000 TEMP(K) = 303.47 PRESS = 124.4 Etot = -37935.8886 EKtot = 6243.7217 EPtot = -44179.6103 BOND = 134.3895 ANGLE = 256.8047 DIHED = 443.3521 1-4 NB = 111.0485 1-4 EEL = -1347.2427 VDWAALS = 5598.7993 EELEC = -49376.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.9321 VIRIAL = 2688.0001 VOLUME = 101223.1042 Density = 1.0369 ------------------------------------------------------------------------------ NSTEP = 11200000 TIME(PS) = 22550.000 TEMP(K) = 299.91 PRESS = 186.5 Etot = -37818.6915 EKtot = 6170.4951 EPtot = -43989.1866 BOND = 122.5306 ANGLE = 282.3219 DIHED = 431.2000 1-4 NB = 117.0353 1-4 EEL = -1347.3486 VDWAALS = 5425.1149 EELEC = -49020.0407 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.9779 VIRIAL = 2503.4020 VOLUME = 100971.4779 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 11210000 TIME(PS) = 22570.000 TEMP(K) = 297.78 PRESS = 33.5 Etot = -37915.0837 EKtot = 6126.6777 EPtot = -44041.7615 BOND = 116.4796 ANGLE = 279.4454 DIHED = 449.5916 1-4 NB = 119.7981 1-4 EEL = -1329.9943 VDWAALS = 5362.5792 EELEC = -49039.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.7583 VIRIAL = 2791.7932 VOLUME = 100901.0777 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 11220000 TIME(PS) = 22590.000 TEMP(K) = 301.09 PRESS = 85.6 Etot = -37879.7358 EKtot = 6194.7388 EPtot = -44074.4745 BOND = 133.9912 ANGLE = 292.8073 DIHED = 434.8959 1-4 NB = 115.5913 1-4 EEL = -1363.2421 VDWAALS = 5552.5949 EELEC = -49241.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2963.5925 VIRIAL = 2777.0496 VOLUME = 100918.0704 Density = 1.0401 ------------------------------------------------------------------------------ NSTEP = 11230000 TIME(PS) = 22610.000 TEMP(K) = 302.38 PRESS = 191.9 Etot = -37631.3147 EKtot = 6221.2319 EPtot = -43852.5466 BOND = 128.9405 ANGLE = 269.1671 DIHED = 440.1172 1-4 NB = 120.5549 1-4 EEL = -1335.5011 VDWAALS = 5455.3562 EELEC = -48931.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2940.8242 VIRIAL = 2523.1235 VOLUME = 100834.4694 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 11240000 TIME(PS) = 22630.000 TEMP(K) = 299.08 PRESS = -240.3 Etot = -37878.1713 EKtot = 6153.4316 EPtot = -44031.6029 BOND = 144.4110 ANGLE = 259.7001 DIHED = 458.7032 1-4 NB = 112.9089 1-4 EEL = -1357.8388 VDWAALS = 5398.8497 EELEC = -49048.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.0559 VIRIAL = 3412.4679 VOLUME = 101073.1001 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 11250000 TIME(PS) = 22650.000 TEMP(K) = 301.87 PRESS = 154.7 Etot = -38006.5415 EKtot = 6210.7188 EPtot = -44217.2602 BOND = 126.9883 ANGLE = 259.2043 DIHED = 446.4612 1-4 NB = 114.9416 1-4 EEL = -1357.0188 VDWAALS = 5559.4989 EELEC = -49367.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2884.7325 VIRIAL = 2547.0187 VOLUME = 101137.5587 Density = 1.0378 ------------------------------------------------------------------------------ NSTEP = 11260000 TIME(PS) = 22670.000 TEMP(K) = 301.71 PRESS = -252.9 Etot = -37872.9854 EKtot = 6207.5435 EPtot = -44080.5288 BOND = 139.9802 ANGLE = 279.9873 DIHED = 452.8157 1-4 NB = 116.5036 1-4 EEL = -1364.1014 VDWAALS = 5441.4992 EELEC = -49147.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2973.8125 VIRIAL = 3526.0571 VOLUME = 101117.2540 Density = 1.0380 ------------------------------------------------------------------------------ NSTEP = 11270000 TIME(PS) = 22690.000 TEMP(K) = 299.85 PRESS = 62.7 Etot = -37907.1927 EKtot = 6169.2104 EPtot = -44076.4031 BOND = 144.3660 ANGLE = 266.1241 DIHED = 448.3660 1-4 NB = 117.1884 1-4 EEL = -1339.1283 VDWAALS = 5459.1369 EELEC = -49172.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2907.1286 VIRIAL = 2770.7699 VOLUME = 100761.8082 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 11280000 TIME(PS) = 22710.000 TEMP(K) = 293.32 PRESS = 216.9 Etot = -38008.8377 EKtot = 6034.8228 EPtot = -44043.6604 BOND = 131.0558 ANGLE = 249.6919 DIHED = 452.6413 1-4 NB = 120.2310 1-4 EEL = -1335.9659 VDWAALS = 5444.3691 EELEC = -49105.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2882.2935 VIRIAL = 2409.6014 VOLUME = 100920.9904 Density = 1.0400 ------------------------------------------------------------------------------ NSTEP = 11290000 TIME(PS) = 22730.000 TEMP(K) = 299.54 PRESS = -69.9 Etot = -37885.7013 EKtot = 6162.7520 EPtot = -44048.4533 BOND = 134.8485 ANGLE = 244.0276 DIHED = 444.1388 1-4 NB = 124.3822 1-4 EEL = -1337.1699 VDWAALS = 5299.0847 EELEC = -48957.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.0422 VIRIAL = 3015.6918 VOLUME = 100446.5073 Density = 1.0449 ------------------------------------------------------------------------------ NSTEP = 11300000 TIME(PS) = 22750.000 TEMP(K) = 301.33 PRESS = 263.5 Etot = -37822.2657 EKtot = 6199.7578 EPtot = -44022.0235 BOND = 138.8146 ANGLE = 265.0377 DIHED = 439.4360 1-4 NB = 121.5038 1-4 EEL = -1325.8279 VDWAALS = 5443.4188 EELEC = -49104.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2947.7069 VIRIAL = 2374.4995 VOLUME = 100770.5117 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 11310000 TIME(PS) = 22770.000 TEMP(K) = 305.16 PRESS = 22.8 Etot = -37668.1566 EKtot = 6278.4805 EPtot = -43946.6371 BOND = 136.4580 ANGLE = 281.1865 DIHED = 445.2754 1-4 NB = 125.2531 1-4 EEL = -1347.3269 VDWAALS = 5331.7553 EELEC = -48919.2385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.2495 VIRIAL = 2899.5784 VOLUME = 100827.1298 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 11320000 TIME(PS) = 22790.000 TEMP(K) = 301.06 PRESS = 268.7 Etot = -37777.4799 EKtot = 6194.0923 EPtot = -43971.5722 BOND = 128.8375 ANGLE = 263.8986 DIHED = 452.5629 1-4 NB = 116.9492 1-4 EEL = -1350.5620 VDWAALS = 5439.7682 EELEC = -49023.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2894.2181 VIRIAL = 2307.6402 VOLUME = 101123.2503 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 11330000 TIME(PS) = 22810.000 TEMP(K) = 302.55 PRESS = 136.4 Etot = -37999.1266 EKtot = 6224.6963 EPtot = -44223.8229 BOND = 122.1231 ANGLE = 258.8745 DIHED = 437.0935 1-4 NB = 118.9722 1-4 EEL = -1354.2885 VDWAALS = 5533.2146 EELEC = -49339.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.0925 VIRIAL = 2654.5069 VOLUME = 100694.3938 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 11340000 TIME(PS) = 22830.000 TEMP(K) = 299.45 PRESS = -130.0 Etot = -37894.9651 EKtot = 6160.9629 EPtot = -44055.9280 BOND = 138.2025 ANGLE = 249.8131 DIHED = 441.1825 1-4 NB = 114.6343 1-4 EEL = -1343.1068 VDWAALS = 5376.4962 EELEC = -49033.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.7893 VIRIAL = 3176.5650 VOLUME = 100780.2849 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 11350000 TIME(PS) = 22850.000 TEMP(K) = 299.20 PRESS = -32.4 Etot = -37981.3400 EKtot = 6155.9453 EPtot = -44137.2853 BOND = 146.4115 ANGLE = 272.5051 DIHED = 445.8476 1-4 NB = 111.1938 1-4 EEL = -1337.5362 VDWAALS = 5372.0351 EELEC = -49147.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2925.7146 VIRIAL = 2996.0613 VOLUME = 100494.5093 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 11360000 TIME(PS) = 22870.000 TEMP(K) = 299.89 PRESS = 66.1 Etot = -37914.6538 EKtot = 6170.0552 EPtot = -44084.7090 BOND = 126.2736 ANGLE = 268.6981 DIHED = 432.2493 1-4 NB = 118.7248 1-4 EEL = -1350.1784 VDWAALS = 5427.5272 EELEC = -49108.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2929.6504 VIRIAL = 2785.4622 VOLUME = 101061.2313 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 11370000 TIME(PS) = 22890.000 TEMP(K) = 300.57 PRESS = 169.0 Etot = -37842.6266 EKtot = 6184.0503 EPtot = -44026.6769 BOND = 132.4297 ANGLE = 271.6802 DIHED = 436.3214 1-4 NB = 115.3013 1-4 EEL = -1339.8683 VDWAALS = 5410.4919 EELEC = -49053.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.4029 VIRIAL = 2536.3921 VOLUME = 100286.9611 Density = 1.0466 ------------------------------------------------------------------------------ NSTEP = 11380000 TIME(PS) = 22910.000 TEMP(K) = 300.39 PRESS = -426.6 Etot = -37994.8031 EKtot = 6180.3232 EPtot = -44175.1263 BOND = 144.9488 ANGLE = 272.0063 DIHED = 446.4425 1-4 NB = 114.6626 1-4 EEL = -1361.5597 VDWAALS = 5296.2475 EELEC = -49087.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.7691 VIRIAL = 3861.8089 VOLUME = 101076.1792 Density = 1.0384 ------------------------------------------------------------------------------ NSTEP = 11390000 TIME(PS) = 22930.000 TEMP(K) = 300.86 PRESS = -102.1 Etot = -37832.5346 EKtot = 6190.0386 EPtot = -44022.5731 BOND = 131.3386 ANGLE = 249.8748 DIHED = 451.5913 1-4 NB = 119.6577 1-4 EEL = -1344.1834 VDWAALS = 5401.2446 EELEC = -49032.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2956.6600 VIRIAL = 3179.9069 VOLUME = 101230.7857 Density = 1.0368 ------------------------------------------------------------------------------ NSTEP = 11400000 TIME(PS) = 22950.000 TEMP(K) = 300.78 PRESS = -204.3 Etot = -37824.9676 EKtot = 6188.2812 EPtot = -44013.2488 BOND = 154.0003 ANGLE = 281.6581 DIHED = 436.7256 1-4 NB = 117.7876 1-4 EEL = -1362.4324 VDWAALS = 5304.3248 EELEC = -48945.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2976.6265 VIRIAL = 3420.1561 VOLUME = 100561.2845 Density = 1.0437 ------------------------------------------------------------------------------ NSTEP = 11410000 TIME(PS) = 22970.000 TEMP(K) = 300.64 PRESS = 165.8 Etot = -37595.8561 EKtot = 6185.5679 EPtot = -43781.4240 BOND = 133.0657 ANGLE = 267.1843 DIHED = 450.5993 1-4 NB = 121.2577 1-4 EEL = -1360.9335 VDWAALS = 5359.1798 EELEC = -48751.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2878.0931 VIRIAL = 2517.4078 VOLUME = 100741.3349 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 11420000 TIME(PS) = 22990.000 TEMP(K) = 300.99 PRESS = 18.5 Etot = -37729.7503 EKtot = 6192.6777 EPtot = -43922.4280 BOND = 133.4578 ANGLE = 282.2727 DIHED = 427.2563 1-4 NB = 113.8022 1-4 EEL = -1363.9092 VDWAALS = 5398.5743 EELEC = -48913.8822 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.2423 VIRIAL = 2894.7984 VOLUME = 100989.7034 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 11430000 TIME(PS) = 23010.000 TEMP(K) = 296.35 PRESS = 142.4 Etot = -38103.7060 EKtot = 6097.1650 EPtot = -44200.8710 BOND = 117.1942 ANGLE = 243.8228 DIHED = 437.8368 1-4 NB = 111.7932 1-4 EEL = -1344.1855 VDWAALS = 5577.6647 EELEC = -49344.9973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.0874 VIRIAL = 2609.6122 VOLUME = 100990.1942 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 11440000 TIME(PS) = 23030.000 TEMP(K) = 298.82 PRESS = -379.4 Etot = -37937.8177 EKtot = 6148.0518 EPtot = -44085.8695 BOND = 135.6893 ANGLE = 271.1425 DIHED = 439.7158 1-4 NB = 113.6781 1-4 EEL = -1360.9966 VDWAALS = 5320.4446 EELEC = -49005.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.3504 VIRIAL = 3722.8136 VOLUME = 101010.5166 Density = 1.0391 ------------------------------------------------------------------------------ NSTEP = 11450000 TIME(PS) = 23050.000 TEMP(K) = 297.49 PRESS = 324.5 Etot = -38026.9973 EKtot = 6120.7041 EPtot = -44147.7014 BOND = 117.1218 ANGLE = 261.0992 DIHED = 443.4430 1-4 NB = 123.4640 1-4 EEL = -1355.0075 VDWAALS = 5617.0408 EELEC = -49354.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2871.6792 VIRIAL = 2163.9437 VOLUME = 101016.6080 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 11460000 TIME(PS) = 23070.000 TEMP(K) = 301.09 PRESS = -277.6 Etot = -37706.1020 EKtot = 6194.8301 EPtot = -43900.9321 BOND = 137.9524 ANGLE = 263.3200 DIHED = 443.1929 1-4 NB = 120.5869 1-4 EEL = -1345.8109 VDWAALS = 5362.3194 EELEC = -48882.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.9804 VIRIAL = 3524.9883 VOLUME = 101269.8848 Density = 1.0364 ------------------------------------------------------------------------------ NSTEP = 11470000 TIME(PS) = 23090.000 TEMP(K) = 296.68 PRESS = 184.2 Etot = -37972.7886 EKtot = 6104.0630 EPtot = -44076.8516 BOND = 125.7747 ANGLE = 278.7137 DIHED = 434.6758 1-4 NB = 115.9459 1-4 EEL = -1358.8181 VDWAALS = 5455.8328 EELEC = -49128.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2864.3345 VIRIAL = 2463.7516 VOLUME = 100700.9497 Density = 1.0423 ------------------------------------------------------------------------------ NSTEP = 11480000 TIME(PS) = 23110.000 TEMP(K) = 296.53 PRESS = -142.0 Etot = -37973.1486 EKtot = 6100.9570 EPtot = -44074.1056 BOND = 131.9100 ANGLE = 262.9991 DIHED = 435.4025 1-4 NB = 120.1577 1-4 EEL = -1339.8756 VDWAALS = 5411.4957 EELEC = -49096.1950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2839.1728 VIRIAL = 3148.7274 VOLUME = 100935.9685 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 11490000 TIME(PS) = 23130.000 TEMP(K) = 298.50 PRESS = -150.3 Etot = -37793.7172 EKtot = 6141.3687 EPtot = -43935.0859 BOND = 140.8511 ANGLE = 254.8014 DIHED = 435.1923 1-4 NB = 120.5574 1-4 EEL = -1372.5757 VDWAALS = 5399.6642 EELEC = -48913.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.2119 VIRIAL = 3220.6355 VOLUME = 101187.8382 Density = 1.0373 ------------------------------------------------------------------------------ NSTEP = 11500000 TIME(PS) = 23150.000 TEMP(K) = 301.06 PRESS = -167.9 Etot = -37911.0847 EKtot = 6194.1055 EPtot = -44105.1901 BOND = 108.4647 ANGLE = 251.2383 DIHED = 447.1564 1-4 NB = 121.8183 1-4 EEL = -1360.2321 VDWAALS = 5354.1377 EELEC = -49027.7734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2976.3370 VIRIAL = 3341.4972 VOLUME = 100757.1447 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 11510000 TIME(PS) = 23170.000 TEMP(K) = 299.07 PRESS = 227.3 Etot = -37997.1885 EKtot = 6153.2251 EPtot = -44150.4136 BOND = 131.1978 ANGLE = 260.4540 DIHED = 439.1615 1-4 NB = 116.2204 1-4 EEL = -1357.5253 VDWAALS = 5586.1842 EELEC = -49326.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.1850 VIRIAL = 2447.2038 VOLUME = 100879.4956 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 11520000 TIME(PS) = 23190.000 TEMP(K) = 298.08 PRESS = -214.8 Etot = -37878.4116 EKtot = 6132.7324 EPtot = -44011.1440 BOND = 133.0198 ANGLE = 277.1777 DIHED = 441.2109 1-4 NB = 116.5240 1-4 EEL = -1346.3199 VDWAALS = 5273.9166 EELEC = -48906.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2918.2981 VIRIAL = 3384.5891 VOLUME = 100555.3262 Density = 1.0438 ------------------------------------------------------------------------------ NSTEP = 11530000 TIME(PS) = 23210.000 TEMP(K) = 296.95 PRESS = 363.4 Etot = -38038.3643 EKtot = 6109.4624 EPtot = -44147.8267 BOND = 120.7652 ANGLE = 263.5980 DIHED = 440.2549 1-4 NB = 116.2668 1-4 EEL = -1344.5164 VDWAALS = 5555.2478 EELEC = -49299.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.9047 VIRIAL = 2071.2124 VOLUME = 101279.4605 Density = 1.0363 ------------------------------------------------------------------------------ NSTEP = 11540000 TIME(PS) = 23230.000 TEMP(K) = 299.30 PRESS = 233.8 Etot = -37829.8545 EKtot = 6157.9922 EPtot = -43987.8466 BOND = 138.0483 ANGLE = 272.4263 DIHED = 441.1051 1-4 NB = 125.5137 1-4 EEL = -1348.2766 VDWAALS = 5491.6290 EELEC = -49108.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2920.1707 VIRIAL = 2410.2882 VOLUME = 101023.0574 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 11550000 TIME(PS) = 23250.000 TEMP(K) = 297.99 PRESS = 28.1 Etot = -37865.8201 EKtot = 6131.0605 EPtot = -43996.8807 BOND = 122.6233 ANGLE = 249.4078 DIHED = 448.6439 1-4 NB = 121.3419 1-4 EEL = -1359.4701 VDWAALS = 5449.4447 EELEC = -49028.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.2013 VIRIAL = 2874.0757 VOLUME = 100728.0862 Density = 1.0420 ------------------------------------------------------------------------------ NSTEP = 11560000 TIME(PS) = 23270.000 TEMP(K) = 296.04 PRESS = -101.7 Etot = -37936.0068 EKtot = 6090.8262 EPtot = -44026.8330 BOND = 129.5883 ANGLE = 268.5526 DIHED = 451.3873 1-4 NB = 118.2583 1-4 EEL = -1353.8536 VDWAALS = 5350.9585 EELEC = -48991.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2856.5299 VIRIAL = 3078.4552 VOLUME = 101065.1042 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 11570000 TIME(PS) = 23290.000 TEMP(K) = 298.44 PRESS = 143.1 Etot = -37744.9167 EKtot = 6140.3091 EPtot = -43885.2257 BOND = 121.6290 ANGLE = 264.0388 DIHED = 445.0748 1-4 NB = 123.2722 1-4 EEL = -1353.1307 VDWAALS = 5425.0172 EELEC = -48911.1270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2892.8494 VIRIAL = 2581.9408 VOLUME = 100623.5584 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 11580000 TIME(PS) = 23310.000 TEMP(K) = 303.00 PRESS = -21.2 Etot = -37627.4815 EKtot = 6234.1348 EPtot = -43861.6162 BOND = 140.2388 ANGLE = 258.5662 DIHED = 453.5384 1-4 NB = 120.3982 1-4 EEL = -1355.5091 VDWAALS = 5343.3041 EELEC = -48822.1528 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.9668 VIRIAL = 2988.1352 VOLUME = 100965.3943 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 11590000 TIME(PS) = 23330.000 TEMP(K) = 303.31 PRESS = -284.8 Etot = -37729.3075 EKtot = 6240.3486 EPtot = -43969.6562 BOND = 132.7369 ANGLE = 288.3250 DIHED = 448.2069 1-4 NB = 116.3478 1-4 EEL = -1355.0423 VDWAALS = 5341.7055 EELEC = -48941.9359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2964.3909 VIRIAL = 3585.1528 VOLUME = 100946.2077 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 11600000 TIME(PS) = 23350.000 TEMP(K) = 304.52 PRESS = -48.9 Etot = -37771.2167 EKtot = 6265.2109 EPtot = -44036.4277 BOND = 125.4934 ANGLE = 258.2892 DIHED = 447.5643 1-4 NB = 118.6666 1-4 EEL = -1361.6804 VDWAALS = 5423.8611 EELEC = -49048.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.7427 VIRIAL = 3061.2775 VOLUME = 100878.6442 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 11610000 TIME(PS) = 23370.000 TEMP(K) = 300.42 PRESS = -36.4 Etot = -37621.7327 EKtot = 6180.9463 EPtot = -43802.6790 BOND = 137.4354 ANGLE = 247.0190 DIHED = 453.1641 1-4 NB = 119.3234 1-4 EEL = -1374.4542 VDWAALS = 5282.1570 EELEC = -48667.3237 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.7467 VIRIAL = 3006.1910 VOLUME = 101002.4238 Density = 1.0392 ------------------------------------------------------------------------------ NSTEP = 11620000 TIME(PS) = 23390.000 TEMP(K) = 301.62 PRESS = -157.0 Etot = -37872.1567 EKtot = 6205.7324 EPtot = -44077.8892 BOND = 122.4124 ANGLE = 264.5882 DIHED = 444.8546 1-4 NB = 120.9043 1-4 EEL = -1330.9656 VDWAALS = 5426.5836 EELEC = -49126.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2941.4524 VIRIAL = 3284.1652 VOLUME = 101102.9154 Density = 1.0382 ------------------------------------------------------------------------------ NSTEP = 11630000 TIME(PS) = 23410.000 TEMP(K) = 299.36 PRESS = 149.6 Etot = -37860.5646 EKtot = 6159.1426 EPtot = -44019.7072 BOND = 130.8115 ANGLE = 284.9091 DIHED = 443.9026 1-4 NB = 122.7479 1-4 EEL = -1361.8090 VDWAALS = 5375.2216 EELEC = -49015.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2961.2811 VIRIAL = 2635.6444 VOLUME = 100821.5303 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 11640000 TIME(PS) = 23430.000 TEMP(K) = 302.50 PRESS = 233.8 Etot = -37782.4939 EKtot = 6223.7061 EPtot = -44006.2000 BOND = 125.4768 ANGLE = 255.3463 DIHED = 450.8061 1-4 NB = 117.1656 1-4 EEL = -1364.9204 VDWAALS = 5527.0596 EELEC = -49117.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2905.2099 VIRIAL = 2395.0470 VOLUME = 101072.0202 Density = 1.0385 ------------------------------------------------------------------------------ NSTEP = 11650000 TIME(PS) = 23450.000 TEMP(K) = 301.13 PRESS = 87.8 Etot = -37815.6662 EKtot = 6195.6118 EPtot = -44011.2781 BOND = 129.0594 ANGLE = 250.4806 DIHED = 438.1450 1-4 NB = 115.8350 1-4 EEL = -1351.9279 VDWAALS = 5442.6758 EELEC = -49035.5460 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2863.9956 VIRIAL = 2673.5850 VOLUME = 100496.3916 Density = 1.0444 ------------------------------------------------------------------------------ NSTEP = 11660000 TIME(PS) = 23470.000 TEMP(K) = 300.23 PRESS = -60.5 Etot = -38058.4989 EKtot = 6177.0088 EPtot = -44235.5077 BOND = 126.0317 ANGLE = 271.2002 DIHED = 439.6752 1-4 NB = 120.5024 1-4 EEL = -1329.8455 VDWAALS = 5398.5058 EELEC = -49261.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2917.7723 VIRIAL = 3049.2536 VOLUME = 100666.3453 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 11670000 TIME(PS) = 23490.000 TEMP(K) = 302.79 PRESS = -36.5 Etot = -37883.7048 EKtot = 6229.7314 EPtot = -44113.4362 BOND = 123.9057 ANGLE = 264.7220 DIHED = 442.5153 1-4 NB = 120.1541 1-4 EEL = -1361.9440 VDWAALS = 5353.7952 EELEC = -49056.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.1206 VIRIAL = 3031.8141 VOLUME = 101127.4169 Density = 1.0379 ------------------------------------------------------------------------------ NSTEP = 11680000 TIME(PS) = 23510.000 TEMP(K) = 304.06 PRESS = -73.3 Etot = -37750.2273 EKtot = 6255.8257 EPtot = -44006.0530 BOND = 123.1736 ANGLE = 258.1130 DIHED = 438.8172 1-4 NB = 116.6115 1-4 EEL = -1365.6109 VDWAALS = 5432.4267 EELEC = -49009.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.5187 VIRIAL = 3111.2464 VOLUME = 100960.3400 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 11690000 TIME(PS) = 23530.000 TEMP(K) = 301.35 PRESS = -96.1 Etot = -37899.7547 EKtot = 6200.0308 EPtot = -44099.7855 BOND = 141.2729 ANGLE = 260.8475 DIHED = 434.9138 1-4 NB = 107.6601 1-4 EEL = -1359.0235 VDWAALS = 5366.9180 EELEC = -49052.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.9608 VIRIAL = 3162.1439 VOLUME = 100814.3549 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 11700000 TIME(PS) = 23550.000 TEMP(K) = 298.83 PRESS = 188.9 Etot = -37947.0076 EKtot = 6148.2944 EPtot = -44095.3020 BOND = 121.9824 ANGLE = 274.2524 DIHED = 450.4114 1-4 NB = 115.6126 1-4 EEL = -1356.6178 VDWAALS = 5585.0682 EELEC = -49286.0110 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2914.4370 VIRIAL = 2504.7502 VOLUME = 100440.1432 Density = 1.0450 ------------------------------------------------------------------------------ NSTEP = 11710000 TIME(PS) = 23570.000 TEMP(K) = 301.46 PRESS = 554.9 Etot = -37777.0461 EKtot = 6202.2651 EPtot = -43979.3112 BOND = 130.1947 ANGLE = 250.6339 DIHED = 453.3409 1-4 NB = 114.9482 1-4 EEL = -1365.3871 VDWAALS = 5612.0897 EELEC = -49175.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2891.4898 VIRIAL = 1680.0837 VOLUME = 101110.4700 Density = 1.0381 ------------------------------------------------------------------------------ NSTEP = 11720000 TIME(PS) = 23590.000 TEMP(K) = 301.69 PRESS = -98.1 Etot = -37748.4266 EKtot = 6207.1372 EPtot = -43955.5638 BOND = 135.2028 ANGLE = 257.7531 DIHED = 439.9247 1-4 NB = 122.5031 1-4 EEL = -1347.8967 VDWAALS = 5311.1256 EELEC = -48874.1765 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2980.6805 VIRIAL = 3193.6242 VOLUME = 100579.8386 Density = 1.0436 ------------------------------------------------------------------------------ NSTEP = 11730000 TIME(PS) = 23610.000 TEMP(K) = 295.36 PRESS = 247.4 Etot = -37806.5958 EKtot = 6076.9263 EPtot = -43883.5220 BOND = 127.2119 ANGLE = 244.3365 DIHED = 453.7058 1-4 NB = 120.1790 1-4 EEL = -1371.6726 VDWAALS = 5375.4591 EELEC = -48832.7418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2857.3607 VIRIAL = 2318.5428 VOLUME = 100872.9716 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 11740000 TIME(PS) = 23630.000 TEMP(K) = 300.56 PRESS = 32.3 Etot = -37868.2424 EKtot = 6183.7598 EPtot = -44052.0021 BOND = 141.9518 ANGLE = 265.3847 DIHED = 442.1740 1-4 NB = 120.1810 1-4 EEL = -1342.0108 VDWAALS = 5420.3734 EELEC = -49100.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.9445 VIRIAL = 2823.8006 VOLUME = 100695.7154 Density = 1.0424 ------------------------------------------------------------------------------ NSTEP = 11750000 TIME(PS) = 23650.000 TEMP(K) = 297.87 PRESS = 5.2 Etot = -38002.8610 EKtot = 6128.4258 EPtot = -44131.2868 BOND = 129.5986 ANGLE = 246.1082 DIHED = 440.9176 1-4 NB = 110.4318 1-4 EEL = -1359.2880 VDWAALS = 5445.6798 EELEC = -49144.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2866.8407 VIRIAL = 2855.4525 VOLUME = 100671.8594 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 11760000 TIME(PS) = 23670.000 TEMP(K) = 297.58 PRESS = 140.1 Etot = -37913.6932 EKtot = 6122.4277 EPtot = -44036.1209 BOND = 134.3361 ANGLE = 252.9843 DIHED = 456.4230 1-4 NB = 123.2489 1-4 EEL = -1362.3096 VDWAALS = 5441.9627 EELEC = -49082.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.7877 VIRIAL = 2598.1201 VOLUME = 100685.1587 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 11770000 TIME(PS) = 23690.000 TEMP(K) = 304.82 PRESS = -111.1 Etot = -37772.8157 EKtot = 6271.5283 EPtot = -44044.3440 BOND = 135.0167 ANGLE = 251.5894 DIHED = 458.5065 1-4 NB = 119.9069 1-4 EEL = -1359.1427 VDWAALS = 5349.3940 EELEC = -48999.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2997.5203 VIRIAL = 3239.3975 VOLUME = 100873.2489 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 11780000 TIME(PS) = 23710.000 TEMP(K) = 304.47 PRESS = -24.4 Etot = -37698.0662 EKtot = 6264.3530 EPtot = -43962.4192 BOND = 128.9717 ANGLE = 244.3754 DIHED = 454.2471 1-4 NB = 122.7123 1-4 EEL = -1341.3754 VDWAALS = 5339.4088 EELEC = -48910.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2949.1409 VIRIAL = 3002.3156 VOLUME = 100804.1702 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 11790000 TIME(PS) = 23730.000 TEMP(K) = 299.23 PRESS = -181.2 Etot = -37815.8460 EKtot = 6156.3965 EPtot = -43972.2425 BOND = 125.0327 ANGLE = 275.8960 DIHED = 438.1741 1-4 NB = 117.0808 1-4 EEL = -1348.3250 VDWAALS = 5304.9705 EELEC = -48885.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.1901 VIRIAL = 3277.8228 VOLUME = 100382.1312 Density = 1.0456 ------------------------------------------------------------------------------ NSTEP = 11800000 TIME(PS) = 23750.000 TEMP(K) = 295.91 PRESS = -115.2 Etot = -38017.3312 EKtot = 6088.2505 EPtot = -44105.5817 BOND = 126.4977 ANGLE = 264.0857 DIHED = 455.1234 1-4 NB = 119.2084 1-4 EEL = -1361.2844 VDWAALS = 5460.8494 EELEC = -49170.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.5243 VIRIAL = 3152.4775 VOLUME = 101668.8465 Density = 1.0324 ------------------------------------------------------------------------------ NSTEP = 11810000 TIME(PS) = 23770.000 TEMP(K) = 298.82 PRESS = -197.2 Etot = -37995.6746 EKtot = 6148.1211 EPtot = -44143.7957 BOND = 139.2920 ANGLE = 246.7554 DIHED = 441.3444 1-4 NB = 118.6336 1-4 EEL = -1357.0331 VDWAALS = 5319.6110 EELEC = -49052.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.8741 VIRIAL = 3337.9743 VOLUME = 100760.0779 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 11820000 TIME(PS) = 23790.000 TEMP(K) = 301.22 PRESS = -82.3 Etot = -38028.6699 EKtot = 6197.4575 EPtot = -44226.1274 BOND = 124.8867 ANGLE = 267.1733 DIHED = 447.8906 1-4 NB = 119.8688 1-4 EEL = -1360.9283 VDWAALS = 5480.8507 EELEC = -49305.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.8965 VIRIAL = 3124.0513 VOLUME = 100817.6828 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 11830000 TIME(PS) = 23810.000 TEMP(K) = 299.42 PRESS = 268.6 Etot = -37737.2331 EKtot = 6160.3032 EPtot = -43897.5363 BOND = 130.3397 ANGLE = 273.4422 DIHED = 447.5161 1-4 NB = 120.2783 1-4 EEL = -1364.8554 VDWAALS = 5478.5594 EELEC = -48982.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2874.9650 VIRIAL = 2291.4852 VOLUME = 100613.4860 Density = 1.0432 ------------------------------------------------------------------------------ NSTEP = 11840000 TIME(PS) = 23830.000 TEMP(K) = 301.46 PRESS = -154.6 Etot = -37781.8071 EKtot = 6202.4458 EPtot = -43984.2529 BOND = 125.5217 ANGLE = 266.2188 DIHED = 443.0304 1-4 NB = 118.3049 1-4 EEL = -1340.1080 VDWAALS = 5418.6647 EELEC = -49015.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2939.3417 VIRIAL = 3277.8955 VOLUME = 101433.8230 Density = 1.0348 ------------------------------------------------------------------------------ NSTEP = 11850000 TIME(PS) = 23850.000 TEMP(K) = 306.43 PRESS = -196.0 Etot = -37756.7379 EKtot = 6304.6221 EPtot = -44061.3600 BOND = 122.2849 ANGLE = 285.1042 DIHED = 442.2287 1-4 NB = 111.1590 1-4 EEL = -1376.6096 VDWAALS = 5344.2512 EELEC = -48989.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2963.6154 VIRIAL = 3390.9052 VOLUME = 100958.9466 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 11860000 TIME(PS) = 23870.000 TEMP(K) = 299.48 PRESS = -491.2 Etot = -37911.3634 EKtot = 6161.5903 EPtot = -44072.9537 BOND = 138.4392 ANGLE = 266.5879 DIHED = 447.9927 1-4 NB = 120.5531 1-4 EEL = -1356.0164 VDWAALS = 5328.4120 EELEC = -49018.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.3233 VIRIAL = 3975.2578 VOLUME = 101252.3533 Density = 1.0366 ------------------------------------------------------------------------------ NSTEP = 11870000 TIME(PS) = 23890.000 TEMP(K) = 298.92 PRESS = 708.7 Etot = -37963.2599 EKtot = 6150.0967 EPtot = -44113.3566 BOND = 137.6214 ANGLE = 249.6609 DIHED = 434.3069 1-4 NB = 118.9566 1-4 EEL = -1338.4402 VDWAALS = 5584.0372 EELEC = -49299.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2872.7640 VIRIAL = 1328.1820 VOLUME = 100942.3789 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 11880000 TIME(PS) = 23910.000 TEMP(K) = 298.88 PRESS = -56.7 Etot = -37863.4290 EKtot = 6149.3472 EPtot = -44012.7762 BOND = 124.9319 ANGLE = 266.5011 DIHED = 441.7172 1-4 NB = 113.7383 1-4 EEL = -1351.8641 VDWAALS = 5431.9097 EELEC = -49039.7102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2850.1533 VIRIAL = 2973.8164 VOLUME = 101089.4759 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 11890000 TIME(PS) = 23930.000 TEMP(K) = 300.15 PRESS = -81.2 Etot = -37785.6164 EKtot = 6175.4165 EPtot = -43961.0329 BOND = 118.2546 ANGLE = 253.9626 DIHED = 449.7159 1-4 NB = 118.1104 1-4 EEL = -1355.2746 VDWAALS = 5386.0745 EELEC = -48931.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.7958 VIRIAL = 3142.4488 VOLUME = 100773.0814 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 11900000 TIME(PS) = 23950.000 TEMP(K) = 299.93 PRESS = 72.5 Etot = -37758.4323 EKtot = 6170.7759 EPtot = -43929.2081 BOND = 125.8246 ANGLE = 260.5745 DIHED = 445.2454 1-4 NB = 111.8943 1-4 EEL = -1357.6857 VDWAALS = 5472.8302 EELEC = -48987.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2898.8779 VIRIAL = 2740.4367 VOLUME = 101263.8257 Density = 1.0365 ------------------------------------------------------------------------------ NSTEP = 11910000 TIME(PS) = 23970.000 TEMP(K) = 295.74 PRESS = 540.6 Etot = -37882.4996 EKtot = 6084.7129 EPtot = -43967.2125 BOND = 139.9362 ANGLE = 278.0412 DIHED = 442.7658 1-4 NB = 124.4208 1-4 EEL = -1350.5359 VDWAALS = 5559.0464 EELEC = -49160.8870 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.8474 VIRIAL = 1712.7750 VOLUME = 100492.5119 Density = 1.0445 ------------------------------------------------------------------------------ NSTEP = 11920000 TIME(PS) = 23990.000 TEMP(K) = 296.22 PRESS = -153.3 Etot = -37910.1654 EKtot = 6094.4829 EPtot = -44004.6483 BOND = 131.8650 ANGLE = 276.6735 DIHED = 443.6604 1-4 NB = 119.1181 1-4 EEL = -1376.1452 VDWAALS = 5408.7237 EELEC = -49008.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.6920 VIRIAL = 3207.4981 VOLUME = 100864.4209 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 11930000 TIME(PS) = 24010.000 TEMP(K) = 301.25 PRESS = 47.9 Etot = -37868.0998 EKtot = 6197.9839 EPtot = -44066.0837 BOND = 125.4416 ANGLE = 251.2240 DIHED = 443.0437 1-4 NB = 117.8475 1-4 EEL = -1345.2570 VDWAALS = 5417.4156 EELEC = -49075.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2909.4940 VIRIAL = 2805.1288 VOLUME = 100857.1915 Density = 1.0407 ------------------------------------------------------------------------------ NSTEP = 11940000 TIME(PS) = 24030.000 TEMP(K) = 296.96 PRESS = 390.7 Etot = -37923.0535 EKtot = 6109.7856 EPtot = -44032.8392 BOND = 147.0641 ANGLE = 262.8043 DIHED = 436.2525 1-4 NB = 122.1359 1-4 EEL = -1351.2001 VDWAALS = 5539.0270 EELEC = -49188.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2860.6401 VIRIAL = 2008.0936 VOLUME = 101063.8736 Density = 1.0386 ------------------------------------------------------------------------------ NSTEP = 11950000 TIME(PS) = 24050.000 TEMP(K) = 302.36 PRESS = 493.3 Etot = -37883.6336 EKtot = 6220.8618 EPtot = -44104.4954 BOND = 142.7902 ANGLE = 266.9661 DIHED = 460.8833 1-4 NB = 115.5563 1-4 EEL = -1362.3246 VDWAALS = 5602.5813 EELEC = -49330.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.7590 VIRIAL = 1877.7899 VOLUME = 100933.0776 Density = 1.0399 ------------------------------------------------------------------------------ NSTEP = 11960000 TIME(PS) = 24070.000 TEMP(K) = 301.25 PRESS = -321.5 Etot = -37894.0841 EKtot = 6198.0112 EPtot = -44092.0953 BOND = 112.3789 ANGLE = 284.2125 DIHED = 441.7100 1-4 NB = 120.6325 1-4 EEL = -1350.9391 VDWAALS = 5306.6213 EELEC = -49006.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2900.3847 VIRIAL = 3599.1944 VOLUME = 100666.6723 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 11970000 TIME(PS) = 24090.000 TEMP(K) = 303.61 PRESS = 199.8 Etot = -37685.1877 EKtot = 6246.6436 EPtot = -43931.8313 BOND = 125.7327 ANGLE = 257.8661 DIHED = 457.3033 1-4 NB = 122.3698 1-4 EEL = -1361.6756 VDWAALS = 5509.1907 EELEC = -49042.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2930.7647 VIRIAL = 2496.4236 VOLUME = 100674.1779 Density = 1.0426 ------------------------------------------------------------------------------ NSTEP = 11980000 TIME(PS) = 24110.000 TEMP(K) = 294.32 PRESS = -94.7 Etot = -38078.0048 EKtot = 6055.4395 EPtot = -44133.4442 BOND = 127.1398 ANGLE = 260.4604 DIHED = 440.2258 1-4 NB = 115.0831 1-4 EEL = -1335.8574 VDWAALS = 5373.2787 EELEC = -49113.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2888.4780 VIRIAL = 3094.4499 VOLUME = 100716.6469 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 11990000 TIME(PS) = 24130.000 TEMP(K) = 301.87 PRESS = -286.9 Etot = -37893.2721 EKtot = 6210.7158 EPtot = -44103.9879 BOND = 126.3724 ANGLE = 248.2648 DIHED = 443.4032 1-4 NB = 122.3524 1-4 EEL = -1337.2486 VDWAALS = 5378.6565 EELEC = -49085.7885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2935.2953 VIRIAL = 3560.5463 VOLUME = 100944.6821 Density = 1.0398 ------------------------------------------------------------------------------ NSTEP = 12000000 TIME(PS) = 24150.000 TEMP(K) = 300.63 PRESS = 244.3 Etot = -37802.2385 EKtot = 6185.2959 EPtot = -43987.5344 BOND = 118.8949 ANGLE = 264.8594 DIHED = 447.0775 1-4 NB = 115.5078 1-4 EEL = -1343.2513 VDWAALS = 5453.0521 EELEC = -49043.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.6716 VIRIAL = 2427.8582 VOLUME = 100822.2062 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 12010000 TIME(PS) = 24170.000 TEMP(K) = 300.11 PRESS = 308.0 Etot = -37934.0840 EKtot = 6174.5786 EPtot = -44108.6627 BOND = 138.1154 ANGLE = 234.7479 DIHED = 445.7172 1-4 NB = 119.0893 1-4 EEL = -1365.3125 VDWAALS = 5476.0466 EELEC = -49157.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2880.9579 VIRIAL = 2209.9199 VOLUME = 100899.3676 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 12020000 TIME(PS) = 24190.000 TEMP(K) = 304.13 PRESS = 101.0 Etot = -37920.6740 EKtot = 6257.3223 EPtot = -44177.9963 BOND = 120.5779 ANGLE = 253.5588 DIHED = 448.6721 1-4 NB = 119.9914 1-4 EEL = -1357.2257 VDWAALS = 5561.1978 EELEC = -49324.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.5258 VIRIAL = 2687.7293 VOLUME = 101228.8516 Density = 1.0369 ------------------------------------------------------------------------------ NSTEP = 12030000 TIME(PS) = 24210.000 TEMP(K) = 299.80 PRESS = 569.7 Etot = -37966.9463 EKtot = 6168.2378 EPtot = -44135.1841 BOND = 118.1721 ANGLE = 296.2347 DIHED = 446.8774 1-4 NB = 120.8777 1-4 EEL = -1350.3400 VDWAALS = 5627.6762 EELEC = -49394.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.1182 VIRIAL = 1682.8149 VOLUME = 100838.7960 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 12040000 TIME(PS) = 24230.000 TEMP(K) = 302.59 PRESS = 74.2 Etot = -37798.5716 EKtot = 6225.5669 EPtot = -44024.1385 BOND = 126.5810 ANGLE = 253.6553 DIHED = 435.2301 1-4 NB = 125.4960 1-4 EEL = -1342.4850 VDWAALS = 5397.3786 EELEC = -49019.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2927.1654 VIRIAL = 2766.4333 VOLUME = 100366.0490 Density = 1.0458 ------------------------------------------------------------------------------ NSTEP = 12050000 TIME(PS) = 24250.000 TEMP(K) = 297.53 PRESS = 212.3 Etot = -37971.2884 EKtot = 6121.5210 EPtot = -44092.8094 BOND = 131.4019 ANGLE = 264.7444 DIHED = 444.7206 1-4 NB = 118.6762 1-4 EEL = -1336.2552 VDWAALS = 5461.5638 EELEC = -49177.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.4026 VIRIAL = 2491.7197 VOLUME = 100504.9013 Density = 1.0443 ------------------------------------------------------------------------------ NSTEP = 12060000 TIME(PS) = 24270.000 TEMP(K) = 291.89 PRESS = -320.1 Etot = -38061.1185 EKtot = 6005.3931 EPtot = -44066.5116 BOND = 117.7647 ANGLE = 258.8731 DIHED = 448.1781 1-4 NB = 117.8330 1-4 EEL = -1362.0316 VDWAALS = 5313.7324 EELEC = -48960.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2844.0942 VIRIAL = 3540.9433 VOLUME = 100841.7032 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 12070000 TIME(PS) = 24290.000 TEMP(K) = 299.45 PRESS = -369.1 Etot = -38016.0375 EKtot = 6160.9404 EPtot = -44176.9779 BOND = 132.4149 ANGLE = 278.9519 DIHED = 438.2801 1-4 NB = 119.7643 1-4 EEL = -1339.2012 VDWAALS = 5318.2977 EELEC = -49125.4856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2965.6052 VIRIAL = 3767.9979 VOLUME = 100681.6985 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 12080000 TIME(PS) = 24310.000 TEMP(K) = 304.62 PRESS = 30.6 Etot = -37658.7144 EKtot = 6267.2876 EPtot = -43926.0020 BOND = 123.8597 ANGLE = 256.0557 DIHED = 450.7498 1-4 NB = 117.2308 1-4 EEL = -1382.9994 VDWAALS = 5308.0141 EELEC = -48798.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2990.7788 VIRIAL = 2924.1536 VOLUME = 100863.0082 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 12090000 TIME(PS) = 24330.000 TEMP(K) = 299.91 PRESS = 397.5 Etot = -37945.6995 EKtot = 6170.4141 EPtot = -44116.1136 BOND = 147.1448 ANGLE = 260.7708 DIHED = 432.5061 1-4 NB = 114.6929 1-4 EEL = -1337.0064 VDWAALS = 5507.7820 EELEC = -49242.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2902.8637 VIRIAL = 2039.5728 VOLUME = 100587.5869 Density = 1.0435 ------------------------------------------------------------------------------ NSTEP = 12100000 TIME(PS) = 24350.000 TEMP(K) = 302.34 PRESS = -296.7 Etot = -37822.0346 EKtot = 6220.4785 EPtot = -44042.5131 BOND = 149.9817 ANGLE = 254.3621 DIHED = 452.1675 1-4 NB = 123.3890 1-4 EEL = -1368.8917 VDWAALS = 5299.8613 EELEC = -48953.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.7854 VIRIAL = 3510.6199 VOLUME = 100646.6650 Density = 1.0429 ------------------------------------------------------------------------------ NSTEP = 12110000 TIME(PS) = 24370.000 TEMP(K) = 297.42 PRESS = 74.4 Etot = -37969.0217 EKtot = 6119.3071 EPtot = -44088.3288 BOND = 117.7972 ANGLE = 252.5102 DIHED = 460.2191 1-4 NB = 120.1658 1-4 EEL = -1356.1029 VDWAALS = 5515.1291 EELEC = -49198.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2944.4317 VIRIAL = 2782.0931 VOLUME = 101087.1531 Density = 1.0383 ------------------------------------------------------------------------------ NSTEP = 12120000 TIME(PS) = 24390.000 TEMP(K) = 297.40 PRESS = -22.1 Etot = -38063.6177 EKtot = 6118.7822 EPtot = -44182.3999 BOND = 139.8043 ANGLE = 264.6874 DIHED = 440.6647 1-4 NB = 117.7779 1-4 EEL = -1359.3243 VDWAALS = 5585.0593 EELEC = -49371.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2827.2418 VIRIAL = 2875.3390 VOLUME = 101020.0279 Density = 1.0390 ------------------------------------------------------------------------------ NSTEP = 12130000 TIME(PS) = 24410.000 TEMP(K) = 301.65 PRESS = -279.1 Etot = -37942.7715 EKtot = 6206.3442 EPtot = -44149.1157 BOND = 123.7819 ANGLE = 243.9181 DIHED = 436.2745 1-4 NB = 121.6322 1-4 EEL = -1336.8547 VDWAALS = 5320.0046 EELEC = -49057.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2908.1431 VIRIAL = 3515.6270 VOLUME = 100811.7096 Density = 1.0412 ------------------------------------------------------------------------------ NSTEP = 12140000 TIME(PS) = 24430.000 TEMP(K) = 299.14 PRESS = -56.1 Etot = -37974.5036 EKtot = 6154.6909 EPtot = -44129.1945 BOND = 116.5747 ANGLE = 245.6997 DIHED = 444.8486 1-4 NB = 114.0610 1-4 EEL = -1354.4811 VDWAALS = 5436.6686 EELEC = -49132.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2867.3317 VIRIAL = 2988.8877 VOLUME = 100286.2432 Density = 1.0466 ------------------------------------------------------------------------------ NSTEP = 12150000 TIME(PS) = 24450.000 TEMP(K) = 303.77 PRESS = -196.5 Etot = -37898.2981 EKtot = 6249.7993 EPtot = -44148.0974 BOND = 134.5623 ANGLE = 260.0645 DIHED = 438.7449 1-4 NB = 117.3236 1-4 EEL = -1342.1747 VDWAALS = 5341.5770 EELEC = -49098.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2942.4878 VIRIAL = 3368.6478 VOLUME = 100423.2328 Density = 1.0452 ------------------------------------------------------------------------------ NSTEP = 12160000 TIME(PS) = 24470.000 TEMP(K) = 301.64 PRESS = -353.0 Etot = -37749.1920 EKtot = 6206.0771 EPtot = -43955.2691 BOND = 118.6676 ANGLE = 262.4463 DIHED = 444.3225 1-4 NB = 120.0432 1-4 EEL = -1340.1696 VDWAALS = 5261.3039 EELEC = -48821.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2880.1084 VIRIAL = 3648.2087 VOLUME = 100779.2028 Density = 1.0415 ------------------------------------------------------------------------------ NSTEP = 12170000 TIME(PS) = 24490.000 TEMP(K) = 297.63 PRESS = 297.0 Etot = -37937.4156 EKtot = 6123.6055 EPtot = -44061.0211 BOND = 130.8199 ANGLE = 257.4848 DIHED = 452.1067 1-4 NB = 112.6013 1-4 EEL = -1354.2313 VDWAALS = 5501.5496 EELEC = -49161.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2865.5572 VIRIAL = 2217.6343 VOLUME = 101039.4772 Density = 1.0388 ------------------------------------------------------------------------------ NSTEP = 12180000 TIME(PS) = 24510.000 TEMP(K) = 301.91 PRESS = 68.8 Etot = -37899.4225 EKtot = 6211.7114 EPtot = -44111.1339 BOND = 126.0259 ANGLE = 257.2595 DIHED = 447.6559 1-4 NB = 123.5835 1-4 EEL = -1353.9684 VDWAALS = 5463.3920 EELEC = -49175.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2911.7363 VIRIAL = 2762.1782 VOLUME = 100657.8548 Density = 1.0427 ------------------------------------------------------------------------------ NSTEP = 12190000 TIME(PS) = 24530.000 TEMP(K) = 298.44 PRESS = -151.8 Etot = -37993.6473 EKtot = 6140.1328 EPtot = -44133.7801 BOND = 128.8753 ANGLE = 266.8011 DIHED = 449.8414 1-4 NB = 113.9564 1-4 EEL = -1351.0900 VDWAALS = 5438.3291 EELEC = -49180.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2901.8542 VIRIAL = 3232.6168 VOLUME = 100950.1269 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 12200000 TIME(PS) = 24550.000 TEMP(K) = 295.73 PRESS = 71.9 Etot = -37986.1012 EKtot = 6084.4897 EPtot = -44070.5909 BOND = 140.8804 ANGLE = 255.1265 DIHED = 438.2384 1-4 NB = 118.9167 1-4 EEL = -1365.4777 VDWAALS = 5465.3632 EELEC = -49123.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.9124 VIRIAL = 2717.3799 VOLUME = 100815.1071 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 12210000 TIME(PS) = 24570.000 TEMP(K) = 306.07 PRESS = 351.9 Etot = -37748.7885 EKtot = 6297.1055 EPtot = -44045.8940 BOND = 143.4927 ANGLE = 240.1392 DIHED = 439.1290 1-4 NB = 124.8735 1-4 EEL = -1354.5265 VDWAALS = 5530.0359 EELEC = -49169.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2969.5291 VIRIAL = 2203.3349 VOLUME = 100846.2860 Density = 1.0408 ------------------------------------------------------------------------------ NSTEP = 12220000 TIME(PS) = 24590.000 TEMP(K) = 303.45 PRESS = 93.2 Etot = -37737.4212 EKtot = 6243.2500 EPtot = -43980.6712 BOND = 111.9407 ANGLE = 279.6174 DIHED = 446.0856 1-4 NB = 117.9395 1-4 EEL = -1339.6670 VDWAALS = 5409.4948 EELEC = -49006.0820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2943.7661 VIRIAL = 2740.7285 VOLUME = 100904.6721 Density = 1.0402 ------------------------------------------------------------------------------ NSTEP = 12230000 TIME(PS) = 24610.000 TEMP(K) = 304.68 PRESS = -281.4 Etot = -37665.0175 EKtot = 6268.5654 EPtot = -43933.5830 BOND = 120.1752 ANGLE = 256.5665 DIHED = 439.4311 1-4 NB = 117.3762 1-4 EEL = -1365.3273 VDWAALS = 5296.2764 EELEC = -48798.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2933.2774 VIRIAL = 3549.2332 VOLUME = 101372.7454 Density = 1.0354 ------------------------------------------------------------------------------ NSTEP = 12240000 TIME(PS) = 24630.000 TEMP(K) = 296.21 PRESS = 424.8 Etot = -37834.0657 EKtot = 6094.3574 EPtot = -43928.4231 BOND = 128.3415 ANGLE = 248.6078 DIHED = 453.6916 1-4 NB = 121.6092 1-4 EEL = -1363.8849 VDWAALS = 5591.9138 EELEC = -49108.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2897.9186 VIRIAL = 1973.6553 VOLUME = 100763.0956 Density = 1.0417 ------------------------------------------------------------------------------ NSTEP = 12250000 TIME(PS) = 24650.000 TEMP(K) = 300.37 PRESS = 167.0 Etot = -37905.0715 EKtot = 6179.8838 EPtot = -44084.9553 BOND = 140.9327 ANGLE = 253.5952 DIHED = 447.4576 1-4 NB = 114.9130 1-4 EEL = -1370.5197 VDWAALS = 5447.0496 EELEC = -49118.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2957.5183 VIRIAL = 2594.0550 VOLUME = 100825.6699 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 12260000 TIME(PS) = 24670.000 TEMP(K) = 302.78 PRESS = -20.9 Etot = -37767.1545 EKtot = 6229.4556 EPtot = -43996.6100 BOND = 144.3301 ANGLE = 250.0962 DIHED = 436.2966 1-4 NB = 120.4539 1-4 EEL = -1349.8085 VDWAALS = 5415.1965 EELEC = -49013.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.7749 VIRIAL = 3000.1409 VOLUME = 100738.6898 Density = 1.0419 ------------------------------------------------------------------------------ NSTEP = 12270000 TIME(PS) = 24690.000 TEMP(K) = 301.27 PRESS = 160.8 Etot = -37825.4090 EKtot = 6198.5249 EPtot = -44023.9339 BOND = 145.6985 ANGLE = 253.0542 DIHED = 444.7380 1-4 NB = 120.0334 1-4 EEL = -1369.7336 VDWAALS = 5434.9977 EELEC = -49052.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2904.3652 VIRIAL = 2555.6932 VOLUME = 100452.7105 Density = 1.0449 ------------------------------------------------------------------------------ NSTEP = 12280000 TIME(PS) = 24710.000 TEMP(K) = 295.87 PRESS = -114.0 Etot = -37814.6667 EKtot = 6087.2651 EPtot = -43901.9319 BOND = 119.5331 ANGLE = 270.3051 DIHED = 444.4359 1-4 NB = 123.9150 1-4 EEL = -1348.9723 VDWAALS = 5347.0872 EELEC = -48858.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2856.3430 VIRIAL = 3104.9168 VOLUME = 100971.9583 Density = 1.0395 ------------------------------------------------------------------------------ NSTEP = 12290000 TIME(PS) = 24730.000 TEMP(K) = 304.12 PRESS = -133.9 Etot = -37827.5252 EKtot = 6257.1626 EPtot = -44084.6878 BOND = 130.2138 ANGLE = 242.0231 DIHED = 446.3068 1-4 NB = 118.1848 1-4 EEL = -1361.7356 VDWAALS = 5392.9838 EELEC = -49052.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2959.0604 VIRIAL = 3251.4534 VOLUME = 101165.0964 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 12300000 TIME(PS) = 24750.000 TEMP(K) = 296.84 PRESS = 55.0 Etot = -37897.8845 EKtot = 6107.3047 EPtot = -44005.1891 BOND = 134.7968 ANGLE = 257.6139 DIHED = 436.7468 1-4 NB = 117.4500 1-4 EEL = -1359.3050 VDWAALS = 5388.9483 EELEC = -48981.4399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2837.6842 VIRIAL = 2717.9402 VOLUME = 100764.3422 Density = 1.0416 ------------------------------------------------------------------------------ NSTEP = 12310000 TIME(PS) = 24770.000 TEMP(K) = 303.02 PRESS = -65.0 Etot = -37895.6461 EKtot = 6234.4575 EPtot = -44130.1036 BOND = 117.4566 ANGLE = 267.3735 DIHED = 432.4690 1-4 NB = 123.0051 1-4 EEL = -1327.1468 VDWAALS = 5483.3026 EELEC = -49226.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2979.4990 VIRIAL = 3121.4594 VOLUME = 101164.9796 Density = 1.0375 ------------------------------------------------------------------------------ NSTEP = 12320000 TIME(PS) = 24790.000 TEMP(K) = 299.53 PRESS = -385.9 Etot = -37837.9772 EKtot = 6162.5664 EPtot = -44000.5436 BOND = 133.5420 ANGLE = 267.5024 DIHED = 442.5758 1-4 NB = 116.4509 1-4 EEL = -1373.4434 VDWAALS = 5134.0945 EELEC = -48721.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2885.5908 VIRIAL = 3723.3236 VOLUME = 100536.7773 Density = 1.0440 ------------------------------------------------------------------------------ NSTEP = 12330000 TIME(PS) = 24810.000 TEMP(K) = 296.02 PRESS = -188.7 Etot = -38026.1108 EKtot = 6090.4736 EPtot = -44116.5844 BOND = 131.6797 ANGLE = 261.6227 DIHED = 441.8377 1-4 NB = 110.3830 1-4 EEL = -1346.0053 VDWAALS = 5426.6629 EELEC = -49142.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2859.6794 VIRIAL = 3271.1500 VOLUME = 100989.5691 Density = 1.0393 ------------------------------------------------------------------------------ NSTEP = 12340000 TIME(PS) = 24830.000 TEMP(K) = 298.86 PRESS = -146.9 Etot = -37967.4012 EKtot = 6148.8369 EPtot = -44116.2381 BOND = 131.1285 ANGLE = 242.4687 DIHED = 451.8914 1-4 NB = 117.4333 1-4 EEL = -1366.6621 VDWAALS = 5413.7109 EELEC = -49106.2088 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2928.7545 VIRIAL = 3248.7048 VOLUME = 100869.7550 Density = 1.0406 ------------------------------------------------------------------------------ NSTEP = 12350000 TIME(PS) = 24850.000 TEMP(K) = 307.20 PRESS = -144.3 Etot = -37658.0101 EKtot = 6320.5347 EPtot = -43978.5448 BOND = 132.2137 ANGLE = 262.6396 DIHED = 434.0705 1-4 NB = 116.2659 1-4 EEL = -1335.7065 VDWAALS = 5265.2951 EELEC = -48853.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 3034.4569 VIRIAL = 3348.9172 VOLUME = 100948.4969 Density = 1.0397 ------------------------------------------------------------------------------ NSTEP = 12360000 TIME(PS) = 24870.000 TEMP(K) = 301.83 PRESS = 115.9 Etot = -37832.6615 EKtot = 6209.9058 EPtot = -44042.5672 BOND = 135.4095 ANGLE = 257.9374 DIHED = 444.3713 1-4 NB = 118.4943 1-4 EEL = -1340.7366 VDWAALS = 5417.8637 EELEC = -49075.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2926.2189 VIRIAL = 2674.3901 VOLUME = 100626.9120 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 12370000 TIME(PS) = 24890.000 TEMP(K) = 303.37 PRESS = -31.6 Etot = -37849.8449 EKtot = 6241.7451 EPtot = -44091.5900 BOND = 121.1210 ANGLE = 282.2856 DIHED = 441.1801 1-4 NB = 120.9815 1-4 EEL = -1332.3077 VDWAALS = 5484.0417 EELEC = -49208.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2951.4490 VIRIAL = 3020.4150 VOLUME = 101028.6719 Density = 1.0389 ------------------------------------------------------------------------------ NSTEP = 12380000 TIME(PS) = 24910.000 TEMP(K) = 301.71 PRESS = 105.4 Etot = -37870.4984 EKtot = 6207.4971 EPtot = -44077.9955 BOND = 118.2891 ANGLE = 264.2815 DIHED = 454.1644 1-4 NB = 118.0172 1-4 EEL = -1359.6932 VDWAALS = 5430.6711 EELEC = -49103.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2915.8198 VIRIAL = 2686.4777 VOLUME = 100821.0313 Density = 1.0411 ------------------------------------------------------------------------------ NSTEP = 12390000 TIME(PS) = 24930.000 TEMP(K) = 297.40 PRESS = -13.6 Etot = -38024.8210 EKtot = 6118.8989 EPtot = -44143.7200 BOND = 126.3825 ANGLE = 249.7444 DIHED = 430.1494 1-4 NB = 126.1354 1-4 EEL = -1337.1611 VDWAALS = 5427.2822 EELEC = -49166.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2831.7331 VIRIAL = 2861.4864 VOLUME = 100960.1598 Density = 1.0396 ------------------------------------------------------------------------------ NSTEP = 12400000 TIME(PS) = 24950.000 TEMP(K) = 302.82 PRESS = -147.0 Etot = -37884.5316 EKtot = 6230.3872 EPtot = -44114.9188 BOND = 133.4786 ANGLE = 248.5341 DIHED = 433.3124 1-4 NB = 116.3286 1-4 EEL = -1359.2699 VDWAALS = 5419.8196 EELEC = -49107.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2952.3755 VIRIAL = 3272.1294 VOLUME = 100721.1695 Density = 1.0421 ------------------------------------------------------------------------------ NSTEP = 12410000 TIME(PS) = 24970.000 TEMP(K) = 299.78 PRESS = -412.2 Etot = -37931.3183 EKtot = 6167.7754 EPtot = -44099.0937 BOND = 129.4908 ANGLE = 257.4566 DIHED = 445.4997 1-4 NB = 118.8781 1-4 EEL = -1343.8182 VDWAALS = 5284.1086 EELEC = -48990.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2923.4501 VIRIAL = 3820.6961 VOLUME = 100823.3811 Density = 1.0410 ------------------------------------------------------------------------------ NSTEP = 12420000 TIME(PS) = 24990.000 TEMP(K) = 301.25 PRESS = 247.1 Etot = -37896.9621 EKtot = 6198.0811 EPtot = -44095.0432 BOND = 115.5852 ANGLE = 272.2355 DIHED = 444.6120 1-4 NB = 122.2921 1-4 EEL = -1353.2124 VDWAALS = 5495.6240 EELEC = -49192.1796 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2903.9144 VIRIAL = 2365.7591 VOLUME = 100872.7637 Density = 1.0405 ------------------------------------------------------------------------------ NSTEP = 12430000 TIME(PS) = 25010.000 TEMP(K) = 299.03 PRESS = -256.2 Etot = -37906.9676 EKtot = 6152.3687 EPtot = -44059.3362 BOND = 113.2256 ANGLE = 264.6940 DIHED = 449.3406 1-4 NB = 121.2904 1-4 EEL = -1367.7212 VDWAALS = 5233.1883 EELEC = -48873.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2916.1557 VIRIAL = 3472.8512 VOLUME = 100623.7204 Density = 1.0431 ------------------------------------------------------------------------------ NSTEP = 12440000 TIME(PS) = 25030.000 TEMP(K) = 297.03 PRESS = -146.7 Etot = -37896.0859 EKtot = 6111.2588 EPtot = -44007.3447 BOND = 142.9507 ANGLE = 270.1484 DIHED = 461.9080 1-4 NB = 114.0677 1-4 EEL = -1371.6910 VDWAALS = 5286.6899 EELEC = -48911.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2899.0310 VIRIAL = 3217.2873 VOLUME = 100504.1536 Density = 1.0443 ------------------------------------------------------------------------------ NSTEP = 12450000 TIME(PS) = 25050.000 TEMP(K) = 299.44 PRESS = -91.8 Etot = -37997.8777 EKtot = 6160.6953 EPtot = -44158.5730 BOND = 125.2527 ANGLE = 252.3324 DIHED = 438.2011 1-4 NB = 123.7894 1-4 EEL = -1342.5651 VDWAALS = 5382.8088 EELEC = -49138.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2954.3043 VIRIAL = 3154.2397 VOLUME = 100840.1068 Density = 1.0409 ------------------------------------------------------------------------------ NSTEP = 12460000 TIME(PS) = 25070.000 TEMP(K) = 295.70 PRESS = 112.1 Etot = -37917.2728 EKtot = 6083.8330 EPtot = -44001.1058 BOND = 130.5005 ANGLE = 250.2857 DIHED = 451.9974 1-4 NB = 109.0224 1-4 EEL = -1341.0327 VDWAALS = 5458.7951 EELEC = -49060.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2873.5359 VIRIAL = 2628.7175 VOLUME = 101141.8437 Density = 1.0378 ------------------------------------------------------------------------------ NSTEP = 12470000 TIME(PS) = 25090.000 TEMP(K) = 295.52 PRESS = -212.2 Etot = -37906.9151 EKtot = 6080.1265 EPtot = -43987.0416 BOND = 123.5424 ANGLE = 252.3119 DIHED = 449.1175 1-4 NB = 120.2556 1-4 EEL = -1350.0000 VDWAALS = 5271.3171 EELEC = -48853.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2871.1755 VIRIAL = 3332.4844 VOLUME = 100683.9111 Density = 1.0425 ------------------------------------------------------------------------------ NSTEP = 12480000 TIME(PS) = 25110.000 TEMP(K) = 300.42 PRESS = -69.2 Etot = -37836.8213 EKtot = 6181.0034 EPtot = -44017.8247 BOND = 114.2001 ANGLE = 259.8137 DIHED = 454.3713 1-4 NB = 117.7102 1-4 EEL = -1357.2818 VDWAALS = 5292.1112 EELEC = -48898.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2893.6516 VIRIAL = 3043.7997 VOLUME = 100526.6570 Density = 1.0441 ------------------------------------------------------------------------------ NSTEP = 12490000 TIME(PS) = 25130.000 TEMP(K) = 300.78 PRESS = -224.7 Etot = -37868.1378 EKtot = 6188.3818 EPtot = -44056.5196 BOND = 150.5951 ANGLE = 257.7817 DIHED = 445.6101 1-4 NB = 124.7455 1-4 EEL = -1348.2099 VDWAALS = 5457.0409 EELEC = -49144.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2922.8095 VIRIAL = 3412.2496 VOLUME = 100893.2999 Density = 1.0403 ------------------------------------------------------------------------------ NSTEP = 12500000 TIME(PS) = 25150.000 TEMP(K) = 297.84 PRESS = 77.1 Etot = -37920.8805 EKtot = 6127.8467 EPtot = -44048.7272 BOND = 113.7766 ANGLE = 256.1302 DIHED = 443.9717 1-4 NB = 115.5069 1-4 EEL = -1353.3434 VDWAALS = 5469.3456 EELEC = -49094.1147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2895.6298 VIRIAL = 2727.9560 VOLUME = 100788.1750 Density = 1.0414 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1250 S T E P S NSTEP = 12500000 TIME(PS) = 25150.000 TEMP(K) = 299.81 PRESS = -8.6 Etot = -37880.7076 EKtot = 6168.3648 EPtot = -44049.0724 BOND = 129.9230 ANGLE = 260.9491 DIHED = 451.5809 1-4 NB = 118.6707 1-4 EEL = -1348.8735 VDWAALS = 5415.6347 EELEC = -49076.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 2912.4525 VIRIAL = 2931.2159 VOLUME = 100847.6709 Density = 1.0408 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 12500000 TIME(PS) = 25150.000 TEMP(K) = 2.84 PRESS = 233.1 Etot = 110.9591 EKtot = 58.3880 EPtot = 93.0877 BOND = 9.7491 ANGLE = 12.3356 DIHED = 8.9663 1-4 NB = 4.0791 1-4 EEL = 12.3818 VDWAALS = 98.7219 EELEC = 153.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 41.1973 VIRIAL = 509.0862 VOLUME = 241.9590 Density = 0.0025 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 5581.77 78.96 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 70.85 1.00 | RunMD 1362.64 19.28 | Other 53.60 0.76 | ------------------------------ | Total 7068.87 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.00 | Build List 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 0.00 0.00 | Exclude Masked 0.00 0.00 | Other 35.19 0.50 | --------------------------------- | Total 35.19 0.50 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.00 0.00 | Grid Charges 0.00 0.00 | Scalar Sum 0.00 0.00 | Gradient Sum 0.00 0.00 | FFT 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 60000 steps: | Elapsed(s) = 33.96 Per Step(ms) = 0.57 | ns/day = 305.31 seconds/ns = 282.99 | | Average timings for all steps: | Elapsed(s) = 7066.11 Per Step(ms) = 0.57 | ns/day = 305.68 seconds/ns = 282.64 | ----------------------------------------------------- | Setup CPU time: 4.25 seconds | NonSetup CPU time: 7068.87 seconds | Total CPU time: 7073.12 seconds 1.96 hours | Setup wall time: 1 seconds | NonSetup wall time: 7066 seconds | Total wall time: 7067 seconds 1.96 hours