------------------------------------------------------- Amber 24 SANDER 2024 ------------------------------------------------------- | Run on 05/06/2026 at 15:24:36 | Executable path: sander | Working directory: /media/D/Kutatás/Smart University/AMBER | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: 1_Min_rest.in | MDOUT: 1_Min_rest.out |INPCRD: 1RDE.rst7 | PARM: 1RDE.prmtop |RESTRT: 1_Min_rest.rst7 | REFC: 1RDE.rst7 | MDVEL: mdvel | MDFRC: mdfrc | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj Here is the input file: Initial minimization with restraints &cntrl imin=1, ntmin=1, maxcyc=5000, ncyc=2500, ntb=1, cut=10.0, ntr=1, restraint_wt=5.0, restraintmask=':1-15', / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read | peek_ewald_inpcrd: Box info found |Largest sphere to fit in unit cell has radius = 24.106 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/26 Time = 14:28:28 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 | Memory Use Allocated | Real 1955905 | Hollerith 43514 | Integer 483566 | Max Pairs 9274521 | nblistReal 161016 | nblist Int 525194 | Total 56877 kbytes | 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. | Duplicated 0 dihedrals | Duplicated 0 dihedrals BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 1, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 50, ntrx = 1, ntwr = 1 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 1, 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 = 1 restraint_wt = 5.00000 Energy minimization: maxcyc = 5000, ncyc = 2500, ntmin = 1 dx0 = 0.01000, drms = 0.00010 Extra-points options: frameon = 1, chngmask= 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 0 Box X = 54.204 Box Y = 53.209 Box Z = 48.212 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 54 NFFT2 = 54 NFFT3 = 48 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES defa Mask :1-15; matches 488 atoms | 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 = 0.000 ps Number of triangulated 3-point waters found: 3229 Sum of charges from parm topology file = 0.00001776 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 4793895 | TOTAL SIZE OF NONBOND LIST = 4793895 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -3.5811E+04 1.9005E+01 7.4446E+02 H4' 268 BOND = 23.8173 ANGLE = 62.9204 DIHED = 438.8557 VDWAALS = 5100.4991 EEL = -40289.3136 HBOND = 0.0000 1-4 VDW = 140.9871 1-4 EEL = -1288.9106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -4.6847E+04 3.5022E+00 2.2614E+01 Na+ 499 BOND = 6900.2497 ANGLE = 89.3595 DIHED = 441.4538 VDWAALS = 4959.9053 EEL = -58021.9797 HBOND = 0.0000 1-4 VDW = 111.2789 1-4 EEL = -1346.9368 RESTRAINT = 19.3991 EAMBER = -46866.6693 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -4.8822E+04 2.0058E+00 1.5779E+01 C2 313 BOND = 6546.9916 ANGLE = 90.7886 DIHED = 439.1651 VDWAALS = 5809.2890 EEL = -60503.6811 HBOND = 0.0000 1-4 VDW = 107.9932 1-4 EEL = -1349.0201 RESTRAINT = 36.6723 EAMBER = -48858.4735 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -4.9787E+04 2.9622E+00 4.3872E+01 C2 313 BOND = 6771.6486 ANGLE = 91.1453 DIHED = 437.6179 VDWAALS = 6577.6806 EEL = -62469.9603 HBOND = 0.0000 1-4 VDW = 107.1370 1-4 EEL = -1349.6402 RESTRAINT = 47.1106 EAMBER = -49834.3711 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -5.0518E+04 1.7345E+00 8.0229E+01 C2 313 BOND = 7807.7942 ANGLE = 91.8631 DIHED = 436.5113 VDWAALS = 7193.5498 EEL = -64857.8243 HBOND = 0.0000 1-4 VDW = 105.6848 1-4 EEL = -1349.7891 RESTRAINT = 54.1224 EAMBER = -50572.2103 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -5.1079E+04 5.6367E-01 1.1728E+01 Na+ 489 BOND = 7786.2667 ANGLE = 92.5406 DIHED = 435.9520 VDWAALS = 7708.9535 EEL = -65917.2209 HBOND = 0.0000 1-4 VDW = 106.0657 1-4 EEL = -1350.5938 RESTRAINT = 58.7443 EAMBER = -51138.0363 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -5.1518E+04 1.5865E+00 8.9395E+01 C2 313 BOND = 7997.3480 ANGLE = 97.1871 DIHED = 435.5780 VDWAALS = 8137.5916 EEL = -67003.7726 HBOND = 0.0000 1-4 VDW = 107.3218 1-4 EEL = -1351.6494 RESTRAINT = 62.1997 EAMBER = -51580.3954 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -5.1910E+04 6.1830E-01 1.4477E+01 N9 44 BOND = 8160.6350 ANGLE = 95.2864 DIHED = 435.2116 VDWAALS = 8488.9821 EEL = -67909.1391 HBOND = 0.0000 1-4 VDW = 105.0888 1-4 EEL = -1350.5550 RESTRAINT = 64.3320 EAMBER = -51974.4900 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -5.2237E+04 1.3309E+00 4.1609E+01 N9 337 BOND = 8320.6122 ANGLE = 98.5472 DIHED = 434.9654 VDWAALS = 8797.0685 EEL = -68708.4329 HBOND = 0.0000 1-4 VDW = 103.9156 1-4 EEL = -1349.8957 RESTRAINT = 65.7972 EAMBER = -52303.2197 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -5.2508E+04 1.7535E+00 5.9557E+01 N9 337 BOND = 8459.7502 ANGLE = 101.4599 DIHED = 434.7930 VDWAALS = 9065.2758 EEL = -69390.5914 HBOND = 0.0000 1-4 VDW = 103.4880 1-4 EEL = -1349.1581 RESTRAINT = 67.1250 EAMBER = -52574.9826 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -5.2767E+04 1.0224E+00 3.3749E+01 C4 351 BOND = 8562.5898 ANGLE = 100.2219 DIHED = 434.9288 VDWAALS = 9313.0540 EEL = -70000.8584 HBOND = 0.0000 1-4 VDW = 106.7863 1-4 EEL = -1351.2130 RESTRAINT = 67.0094 EAMBER = -52834.4906 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -5.2987E+04 1.6467E+00 6.0631E+01 C6 309 BOND = 8685.4371 ANGLE = 102.0775 DIHED = 435.2126 VDWAALS = 9543.9822 EEL = -70578.7385 HBOND = 0.0000 1-4 VDW = 108.2902 1-4 EEL = -1350.7113 RESTRAINT = 67.5885 EAMBER = -53054.4501 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -5.3195E+04 5.4075E-01 1.4678E+01 N9 337 BOND = 8780.9802 ANGLE = 98.5384 DIHED = 434.9401 VDWAALS = 9750.8790 EEL = -71083.3675 HBOND = 0.0000 1-4 VDW = 105.8148 1-4 EEL = -1349.4364 RESTRAINT = 66.8674 EAMBER = -53261.6514 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -5.3359E+04 1.3687E+00 4.0594E+01 N9 337 BOND = 8888.7118 ANGLE = 100.6258 DIHED = 434.6110 VDWAALS = 9943.5533 EEL = -71549.1847 HBOND = 0.0000 1-4 VDW = 104.8832 1-4 EEL = -1348.7136 RESTRAINT = 66.0918 EAMBER = -53425.5131 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -5.3519E+04 7.8405E-01 2.2885E+01 N9 337 BOND = 8966.7375 ANGLE = 98.7363 DIHED = 434.4029 VDWAALS = 10115.9150 EEL = -71958.2772 HBOND = 0.0000 1-4 VDW = 107.7181 1-4 EEL = -1349.6573 RESTRAINT = 65.4080 EAMBER = -53584.4247 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -5.3650E+04 1.1548E+00 3.1709E+01 C4 188 BOND = 9047.8210 ANGLE = 101.4180 DIHED = 434.2335 VDWAALS = 10272.9058 EEL = -72328.2219 HBOND = 0.0000 1-4 VDW = 107.3682 1-4 EEL = -1350.3432 RESTRAINT = 64.9685 EAMBER = -53714.8186 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -5.3785E+04 5.0895E-01 1.4830E+01 C4 188 BOND = 9128.6656 ANGLE = 97.6162 DIHED = 434.0722 VDWAALS = 10422.2915 EEL = -72690.2062 HBOND = 0.0000 1-4 VDW = 106.4198 1-4 EEL = -1348.3232 RESTRAINT = 64.6745 EAMBER = -53849.4642 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -5.3902E+04 2.9923E-01 5.0507E+00 N9 174 BOND = 9197.0461 ANGLE = 97.7722 DIHED = 433.9930 VDWAALS = 10559.4349 EEL = -73012.8467 HBOND = 0.0000 1-4 VDW = 107.0853 1-4 EEL = -1348.7767 RESTRAINT = 64.4250 EAMBER = -53966.2920 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -5.4009E+04 2.7403E-01 3.3204E+00 C4 188 BOND = 9263.3687 ANGLE = 97.6314 DIHED = 433.9341 VDWAALS = 10686.5402 EEL = -73313.5281 HBOND = 0.0000 1-4 VDW = 107.0619 1-4 EEL = -1348.6061 RESTRAINT = 64.1882 EAMBER = -54073.5979 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -5.4111E+04 8.2547E-01 2.5757E+01 N9 174 BOND = 9329.7050 ANGLE = 98.0789 DIHED = 433.9035 VDWAALS = 10811.0752 EEL = -73607.1053 HBOND = 0.0000 1-4 VDW = 108.2141 1-4 EEL = -1348.8016 RESTRAINT = 63.9272 EAMBER = -54174.9303 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -5.4211E+04 2.7525E-01 4.9472E+00 N9 174 BOND = 9387.1227 ANGLE = 97.0233 DIHED = 433.8606 VDWAALS = 10923.9471 EEL = -73875.7711 HBOND = 0.0000 1-4 VDW = 106.9726 1-4 EEL = -1348.0998 RESTRAINT = 63.6870 EAMBER = -54274.9446 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -5.4302E+04 6.8412E-01 2.4347E+01 N9 174 BOND = 9447.1453 ANGLE = 97.2159 DIHED = 433.8229 VDWAALS = 11033.6385 EEL = -74136.4735 HBOND = 0.0000 1-4 VDW = 106.3971 1-4 EEL = -1347.5189 RESTRAINT = 63.5430 EAMBER = -54365.7728 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -5.4391E+04 3.2234E-01 8.7634E+00 N9 174 BOND = 9493.5019 ANGLE = 97.1594 DIHED = 433.8022 VDWAALS = 11135.4467 EEL = -74373.7699 HBOND = 0.0000 1-4 VDW = 107.5464 1-4 EEL = -1348.3244 RESTRAINT = 63.5021 EAMBER = -54454.6376 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -5.4473E+04 5.9836E-01 2.1046E+01 N9 174 BOND = 9543.5482 ANGLE = 97.6164 DIHED = 433.7677 VDWAALS = 11233.1901 EEL = -74604.1700 HBOND = 0.0000 1-4 VDW = 108.0920 1-4 EEL = -1348.5067 RESTRAINT = 63.6807 EAMBER = -54536.4622 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -5.4548E+04 8.7594E-01 3.1917E+01 N9 174 BOND = 9591.1505 ANGLE = 98.4976 DIHED = 433.7341 VDWAALS = 11323.9863 EEL = -74819.6538 HBOND = 0.0000 1-4 VDW = 108.5546 1-4 EEL = -1348.7079 RESTRAINT = 64.0976 EAMBER = -54612.4386 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -5.4630E+04 3.8090E-01 1.2856E+01 N9 174 BOND = 9636.3558 ANGLE = 97.6821 DIHED = 433.6859 VDWAALS = 11410.5450 EEL = -75031.7907 HBOND = 0.0000 1-4 VDW = 106.9195 1-4 EEL = -1347.8318 RESTRAINT = 64.7408 EAMBER = -54694.4343 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -5.4704E+04 2.2332E-01 3.5380E+00 N9 174 BOND = 9677.2737 ANGLE = 97.8553 DIHED = 433.6706 VDWAALS = 11493.1852 EEL = -75230.2601 HBOND = 0.0000 1-4 VDW = 107.4839 1-4 EEL = -1348.1941 RESTRAINT = 65.1540 EAMBER = -54768.9855 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -5.4772E+04 2.1390E-01 3.3737E+00 H1 2024 BOND = 9718.2458 ANGLE = 97.5059 DIHED = 433.6849 VDWAALS = 11571.2606 EEL = -75417.2480 HBOND = 0.0000 1-4 VDW = 107.5454 1-4 EEL = -1348.0688 RESTRAINT = 64.8868 EAMBER = -54837.0743 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -5.4836E+04 6.9515E-01 3.0061E+01 N9 174 BOND = 9758.1460 ANGLE = 98.3784 DIHED = 433.7472 VDWAALS = 11647.4752 EEL = -75597.2692 HBOND = 0.0000 1-4 VDW = 108.3537 1-4 EEL = -1348.5823 RESTRAINT = 64.1933 EAMBER = -54899.7511 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -5.4899E+04 3.3514E-01 1.2663E+01 C4 188 BOND = 9797.0931 ANGLE = 96.5947 DIHED = 433.7958 VDWAALS = 11715.5988 EEL = -75765.3022 HBOND = 0.0000 1-4 VDW = 107.2942 1-4 EEL = -1347.4166 RESTRAINT = 63.4386 EAMBER = -54962.3421 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -5.4955E+04 5.3327E-01 2.3110E+01 N9 174 BOND = 9833.2448 ANGLE = 96.5099 DIHED = 433.8377 VDWAALS = 11779.5020 EEL = -75920.2962 HBOND = 0.0000 1-4 VDW = 107.0613 1-4 EEL = -1347.0958 RESTRAINT = 62.7354 EAMBER = -55017.2364 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -5.5012E+04 2.5551E-01 8.4137E+00 C4 188 BOND = 9863.1227 ANGLE = 96.5010 DIHED = 433.8662 VDWAALS = 11841.7187 EEL = -76069.7051 HBOND = 0.0000 1-4 VDW = 107.9825 1-4 EEL = -1347.7331 RESTRAINT = 62.0670 EAMBER = -55074.2472 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -5.5066E+04 4.6450E-01 2.0126E+01 N9 174 BOND = 9895.0592 ANGLE = 96.6335 DIHED = 433.8733 VDWAALS = 11899.3008 EEL = -76212.5231 HBOND = 0.0000 1-4 VDW = 108.4219 1-4 EEL = -1347.8743 RESTRAINT = 61.5025 EAMBER = -55127.1087 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -5.5117E+04 7.0558E-01 2.9063E+01 N9 174 BOND = 9927.3084 ANGLE = 96.6328 DIHED = 433.8645 VDWAALS = 11954.3793 EEL = -76351.0947 HBOND = 0.0000 1-4 VDW = 108.9167 1-4 EEL = -1347.8463 RESTRAINT = 61.0079 EAMBER = -55177.8393 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -5.5172E+04 2.8544E-01 1.0887E+01 C4 188 BOND = 9957.6988 ANGLE = 95.6872 DIHED = 433.8359 VDWAALS = 12007.7039 EEL = -76487.7855 HBOND = 0.0000 1-4 VDW = 107.6917 1-4 EEL = -1347.1355 RESTRAINT = 60.5685 EAMBER = -55232.3036 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -5.5220E+04 5.7913E-01 2.6771E+01 N9 174 BOND = 9988.4235 ANGLE = 95.9716 DIHED = 433.8014 VDWAALS = 12059.5047 EEL = -76617.8838 HBOND = 0.0000 1-4 VDW = 107.2132 1-4 EEL = -1346.8773 RESTRAINT = 60.1964 EAMBER = -55279.8467 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -5.5269E+04 3.1432E-01 1.3362E+01 N9 174 BOND = 10012.2675 ANGLE = 96.0271 DIHED = 433.7629 VDWAALS = 12111.1061 EEL = -76742.9364 HBOND = 0.0000 1-4 VDW = 108.3516 1-4 EEL = -1347.6501 RESTRAINT = 59.8572 EAMBER = -55329.0712 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -5.5313E+04 5.5124E-01 2.4047E+01 N9 174 BOND = 10039.9754 ANGLE = 96.0486 DIHED = 433.7138 VDWAALS = 12160.3052 EEL = -76864.2040 HBOND = 0.0000 1-4 VDW = 108.8218 1-4 EEL = -1347.6811 RESTRAINT = 59.6185 EAMBER = -55373.0203 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -5.5359E+04 2.3578E-01 8.9708E+00 C4 188 BOND = 10067.0276 ANGLE = 95.4511 DIHED = 433.6544 VDWAALS = 12208.6811 EEL = -76984.3259 HBOND = 0.0000 1-4 VDW = 107.8139 1-4 EEL = -1347.1186 RESTRAINT = 59.4420 EAMBER = -55418.8165 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -5.5401E+04 4.0501E-01 1.9145E+01 C4 188 BOND = 10093.8336 ANGLE = 95.3262 DIHED = 433.5976 VDWAALS = 12255.9799 EEL = -77099.3980 HBOND = 0.0000 1-4 VDW = 107.6017 1-4 EEL = -1346.8353 RESTRAINT = 59.3034 EAMBER = -55459.8942 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -5.5438E+04 6.8710E-01 2.4384E+01 C6 16 BOND = 10120.7710 ANGLE = 95.0357 DIHED = 433.5457 VDWAALS = 12301.5681 EEL = -77209.4478 HBOND = 0.0000 1-4 VDW = 107.8143 1-4 EEL = -1346.4597 RESTRAINT = 59.1825 EAMBER = -55497.1726 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -5.5478E+04 2.4468E-01 1.0434E+01 N9 174 BOND = 10138.2188 ANGLE = 95.7094 DIHED = 433.5003 VDWAALS = 12346.8966 EEL = -77312.3910 HBOND = 0.0000 1-4 VDW = 108.2144 1-4 EEL = -1347.4270 RESTRAINT = 59.0305 EAMBER = -55537.2785 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -5.5513E+04 5.3078E-01 2.6679E+01 N9 174 BOND = 10161.1905 ANGLE = 96.0486 DIHED = 433.4514 VDWAALS = 12390.8647 EEL = -77414.4649 HBOND = 0.0000 1-4 VDW = 108.6968 1-4 EEL = -1347.6219 RESTRAINT = 58.9100 EAMBER = -55571.8348 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -5.5549E+04 2.9908E-01 1.4195E+01 N9 174 BOND = 10184.5914 ANGLE = 95.2773 DIHED = 433.3915 VDWAALS = 12432.8183 EEL = -77514.5396 HBOND = 0.0000 1-4 VDW = 107.5949 1-4 EEL = -1346.8905 RESTRAINT = 58.8063 EAMBER = -55607.7567 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -5.5584E+04 4.7792E-01 2.4188E+01 N9 174 BOND = 10207.6825 ANGLE = 95.2675 DIHED = 433.3074 VDWAALS = 12474.7693 EEL = -77614.4790 HBOND = 0.0000 1-4 VDW = 107.3800 1-4 EEL = -1346.6586 RESTRAINT = 58.7163 EAMBER = -55642.7311 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -5.5621E+04 6.9745E-01 3.0615E+01 C4 188 BOND = 10230.0470 ANGLE = 95.4120 DIHED = 433.1813 VDWAALS = 12514.5808 EEL = -77714.3113 HBOND = 0.0000 1-4 VDW = 107.3539 1-4 EEL = -1346.2802 RESTRAINT = 58.6868 EAMBER = -55680.0165 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -5.5663E+04 3.8057E-01 1.9672E+01 C4 188 BOND = 10243.4010 ANGLE = 95.9287 DIHED = 433.1329 VDWAALS = 12557.8582 EEL = -77812.3872 HBOND = 0.0000 1-4 VDW = 108.3180 1-4 EEL = -1347.2406 RESTRAINT = 58.4083 EAMBER = -55720.9890 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -5.5694E+04 5.6321E-01 2.8277E+01 C4 188 BOND = 10261.6790 ANGLE = 96.3145 DIHED = 433.2403 VDWAALS = 12597.0886 EEL = -77901.0433 HBOND = 0.0000 1-4 VDW = 108.4819 1-4 EEL = -1347.4398 RESTRAINT = 58.0047 EAMBER = -55751.6789 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -5.5726E+04 2.3027E-01 1.0347E+01 C4 188 BOND = 10281.7633 ANGLE = 94.7436 DIHED = 433.3164 VDWAALS = 12633.5121 EEL = -77988.6995 HBOND = 0.0000 1-4 VDW = 107.9144 1-4 EEL = -1346.5553 RESTRAINT = 57.7855 EAMBER = -55784.0050 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -5.5756E+04 1.4579E-01 3.1874E+00 N9 174 BOND = 10297.6733 ANGLE = 94.9513 DIHED = 433.3638 VDWAALS = 12669.8061 EEL = -78071.0667 HBOND = 0.0000 1-4 VDW = 108.2167 1-4 EEL = -1346.8109 RESTRAINT = 57.6563 EAMBER = -55813.8665 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -5.5786E+04 1.4533E-01 3.3154E+00 H1 3024 BOND = 10315.2159 ANGLE = 94.9299 DIHED = 433.3895 VDWAALS = 12706.9506 EEL = -78155.2599 HBOND = 0.0000 1-4 VDW = 108.2486 1-4 EEL = -1346.8008 RESTRAINT = 57.5986 EAMBER = -55843.3262 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -5.5996E+04 4.1763E-01 1.7805E+01 O 3023 BOND = 10470.1139 ANGLE = 95.2410 DIHED = 433.3036 VDWAALS = 13019.2602 EEL = -78832.9367 HBOND = 0.0000 1-4 VDW = 108.0400 1-4 EEL = -1346.7157 RESTRAINT = 58.0714 EAMBER = -56053.6940 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -5.6116E+04 3.3824E-01 1.1160E+01 C6 16 BOND = 10530.6737 ANGLE = 95.9338 DIHED = 433.2764 VDWAALS = 13139.2564 EEL = -79134.9122 HBOND = 0.0000 1-4 VDW = 108.3455 1-4 EEL = -1347.3554 RESTRAINT = 58.9533 EAMBER = -56174.7818 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -5.6186E+04 3.5189E-01 1.0794E+01 C5' 166 BOND = 10574.3729 ANGLE = 95.6184 DIHED = 433.1677 VDWAALS = 13227.6958 EEL = -79337.9728 HBOND = 0.0000 1-4 VDW = 108.2567 1-4 EEL = -1346.8136 RESTRAINT = 59.2223 EAMBER = -56245.6750 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -5.6264E+04 2.5739E-01 7.5376E+00 O 9991 BOND = 10624.1423 ANGLE = 95.6072 DIHED = 432.9863 VDWAALS = 13332.3726 EEL = -79570.1119 HBOND = 0.0000 1-4 VDW = 108.4183 1-4 EEL = -1346.8851 RESTRAINT = 59.2765 EAMBER = -56323.4703 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -5.6315E+04 3.2238E-01 9.3034E+00 C2 183 BOND = 10656.5949 ANGLE = 95.5665 DIHED = 432.9341 VDWAALS = 13394.4091 EEL = -79715.6529 HBOND = 0.0000 1-4 VDW = 108.4475 1-4 EEL = -1346.6803 RESTRAINT = 59.1722 EAMBER = -56374.3812 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -5.6360E+04 2.2993E-01 5.2848E+00 O 9991 BOND = 10685.3246 ANGLE = 95.5028 DIHED = 432.9229 VDWAALS = 13443.0086 EEL = -79837.8861 HBOND = 0.0000 1-4 VDW = 108.5249 1-4 EEL = -1346.6141 RESTRAINT = 59.0940 EAMBER = -56419.2165 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -5.6404E+04 2.3416E-01 6.0899E+00 O 9991 BOND = 10706.9497 ANGLE = 95.6421 DIHED = 432.9275 VDWAALS = 13495.9123 EEL = -79956.0013 HBOND = 0.0000 1-4 VDW = 108.6198 1-4 EEL = -1346.6227 RESTRAINT = 59.0117 EAMBER = -56462.5727 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -5.6448E+04 2.8460E-01 6.6234E+00 H2 9993 BOND = 10737.7815 ANGLE = 95.4994 DIHED = 432.9528 VDWAALS = 13552.3994 EEL = -80087.8439 HBOND = 0.0000 1-4 VDW = 108.5151 1-4 EEL = -1346.3883 RESTRAINT = 58.8369 EAMBER = -56507.0839 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -5.6504E+04 3.2736E-01 7.8129E+00 O 11955 BOND = 10770.0632 ANGLE = 95.6164 DIHED = 433.0090 VDWAALS = 13613.7200 EEL = -80237.2799 HBOND = 0.0000 1-4 VDW = 108.6231 1-4 EEL = -1346.1413 RESTRAINT = 58.6189 EAMBER = -56562.3895 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -5.6553E+04 3.5741E-01 8.9614E+00 O 11955 BOND = 10796.1004 ANGLE = 95.8071 DIHED = 433.0656 VDWAALS = 13657.7003 EEL = -80356.4902 HBOND = 0.0000 1-4 VDW = 108.5633 1-4 EEL = -1346.2367 RESTRAINT = 58.5616 EAMBER = -56611.4903 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -5.6604E+04 3.6208E-01 7.8632E+00 O 9991 BOND = 10824.6037 ANGLE = 95.4242 DIHED = 433.1592 VDWAALS = 13702.7345 EEL = -80481.0982 HBOND = 0.0000 1-4 VDW = 108.6501 1-4 EEL = -1346.0724 RESTRAINT = 58.5227 EAMBER = -56662.5989 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -5.6652E+04 3.9591E-01 9.8630E+00 H2 11957 BOND = 10851.4206 ANGLE = 95.5793 DIHED = 433.2263 VDWAALS = 13747.0748 EEL = -80600.8078 HBOND = 0.0000 1-4 VDW = 108.6825 1-4 EEL = -1346.0877 RESTRAINT = 58.4892 EAMBER = -56710.9121 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -5.6696E+04 3.4949E-01 7.9153E+00 O 11955 BOND = 10875.9077 ANGLE = 95.4379 DIHED = 433.2997 VDWAALS = 13788.6747 EEL = -80710.3645 HBOND = 0.0000 1-4 VDW = 108.6346 1-4 EEL = -1345.7520 RESTRAINT = 58.4205 EAMBER = -56754.1619 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -5.6744E+04 4.2294E-01 1.2087E+01 O 11955 BOND = 10911.6009 ANGLE = 95.5593 DIHED = 433.4646 VDWAALS = 13834.0035 EEL = -80839.7965 HBOND = 0.0000 1-4 VDW = 108.7318 1-4 EEL = -1345.9420 RESTRAINT = 58.3386 EAMBER = -56802.3783 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -5.6784E+04 4.2967E-01 2.8527E+01 H1 10656 BOND = 10918.7547 ANGLE = 95.5488 DIHED = 433.5179 VDWAALS = 13851.3556 EEL = -80904.2514 HBOND = 0.0000 1-4 VDW = 108.6769 1-4 EEL = -1345.6209 RESTRAINT = 58.3879 EAMBER = -56842.0185 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -5.6826E+04 3.5262E-01 1.1069E+01 H2 10657 BOND = 10941.6577 ANGLE = 95.3447 DIHED = 433.7557 VDWAALS = 13883.3061 EEL = -81003.0225 HBOND = 0.0000 1-4 VDW = 108.7734 1-4 EEL = -1344.6811 RESTRAINT = 58.5989 EAMBER = -56884.8659 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -5.6867E+04 4.3546E-01 1.8550E+01 P 65 BOND = 10959.1199 ANGLE = 95.8598 DIHED = 433.8602 VDWAALS = 13909.6671 EEL = -81087.4647 HBOND = 0.0000 1-4 VDW = 108.5251 1-4 EEL = -1344.9815 RESTRAINT = 58.8934 EAMBER = -56925.4142 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -5.6902E+04 3.2498E-01 1.2266E+01 C4' 169 BOND = 10974.8099 ANGLE = 95.4651 DIHED = 433.8677 VDWAALS = 13933.8010 EEL = -81162.0857 HBOND = 0.0000 1-4 VDW = 108.6297 1-4 EEL = -1345.1933 RESTRAINT = 58.8724 EAMBER = -56960.7056 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -5.6927E+04 2.8815E-01 8.5399E+00 C4' 169 BOND = 10992.5805 ANGLE = 95.4015 DIHED = 433.7341 VDWAALS = 13963.1477 EEL = -81234.4140 HBOND = 0.0000 1-4 VDW = 108.7473 1-4 EEL = -1344.6347 RESTRAINT = 58.7844 EAMBER = -56985.4377 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -5.6949E+04 2.8539E-01 9.8122E+00 C4' 169 BOND = 11005.9219 ANGLE = 95.6381 DIHED = 433.6558 VDWAALS = 13994.8945 EEL = -81302.5072 HBOND = 0.0000 1-4 VDW = 108.8605 1-4 EEL = -1344.5805 RESTRAINT = 58.7361 EAMBER = -57008.1170 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -5.6971E+04 3.0598E-01 7.3702E+00 C4 215 BOND = 11012.2082 ANGLE = 95.3484 DIHED = 433.5212 VDWAALS = 14020.6153 EEL = -81355.6629 HBOND = 0.0000 1-4 VDW = 109.0259 1-4 EEL = -1344.5529 RESTRAINT = 58.5908 EAMBER = -57029.4968 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -5.6999E+04 1.9316E-01 5.8720E+00 C4' 169 BOND = 11031.3920 ANGLE = 95.1381 DIHED = 433.6151 VDWAALS = 14050.4011 EEL = -81431.3400 HBOND = 0.0000 1-4 VDW = 109.0890 1-4 EEL = -1344.6328 RESTRAINT = 57.6342 EAMBER = -57056.3375 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -5.7023E+04 1.9204E-01 5.5016E+00 C4' 169 BOND = 11043.6408 ANGLE = 95.0552 DIHED = 433.8277 VDWAALS = 14077.2916 EEL = -81494.3912 HBOND = 0.0000 1-4 VDW = 109.1590 1-4 EEL = -1344.6015 RESTRAINT = 56.8435 EAMBER = -57080.0183 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -5.7045E+04 1.4477E-01 3.5594E+00 C4' 136 BOND = 11055.1938 ANGLE = 94.8315 DIHED = 433.8789 VDWAALS = 14101.2414 EEL = -81551.6756 HBOND = 0.0000 1-4 VDW = 109.2682 1-4 EEL = -1344.6461 RESTRAINT = 56.4616 EAMBER = -57101.9079 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -5.7065E+04 1.2858E-01 3.3006E+00 C4' 169 BOND = 11070.2788 ANGLE = 94.5478 DIHED = 433.7893 VDWAALS = 14129.1800 EEL = -81614.3777 HBOND = 0.0000 1-4 VDW = 109.4859 1-4 EEL = -1344.4899 RESTRAINT = 56.3326 EAMBER = -57121.5858 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -5.7084E+04 1.3324E-01 3.1482E+00 C4' 169 BOND = 11081.5780 ANGLE = 94.4790 DIHED = 433.7418 VDWAALS = 14155.7609 EEL = -81670.5970 HBOND = 0.0000 1-4 VDW = 109.6251 1-4 EEL = -1344.4340 RESTRAINT = 56.2703 EAMBER = -57139.8462 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -5.7101E+04 1.3297E-01 4.2784E+00 O 3555 BOND = 11092.0015 ANGLE = 94.3818 DIHED = 433.6994 VDWAALS = 14178.9345 EEL = -81721.4288 HBOND = 0.0000 1-4 VDW = 109.7283 1-4 EEL = -1344.3590 RESTRAINT = 56.2638 EAMBER = -57157.0422 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -5.7119E+04 1.2869E-01 4.2430E+00 C4' 169 BOND = 11104.8430 ANGLE = 94.2822 DIHED = 433.6592 VDWAALS = 14203.4449 EEL = -81777.0494 HBOND = 0.0000 1-4 VDW = 109.8291 1-4 EEL = -1344.2567 RESTRAINT = 56.2715 EAMBER = -57175.2478 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -5.7134E+04 1.6036E-01 4.0959E+00 C4' 169 BOND = 11114.6008 ANGLE = 94.4462 DIHED = 433.6059 VDWAALS = 14226.7467 EEL = -81824.8910 HBOND = 0.0000 1-4 VDW = 109.9786 1-4 EEL = -1344.2268 RESTRAINT = 56.2159 EAMBER = -57189.7397 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -5.7148E+04 1.9998E-01 5.1682E+00 O 11955 BOND = 11126.6689 ANGLE = 94.5919 DIHED = 433.5698 VDWAALS = 14245.2466 EEL = -81870.2920 HBOND = 0.0000 1-4 VDW = 110.0443 1-4 EEL = -1344.2327 RESTRAINT = 56.1979 EAMBER = -57204.4032 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -5.7164E+04 1.5815E-01 3.9962E+00 O 11955 BOND = 11134.2464 ANGLE = 94.6827 DIHED = 433.5529 VDWAALS = 14262.2129 EEL = -81910.9041 HBOND = 0.0000 1-4 VDW = 110.0775 1-4 EEL = -1344.2630 RESTRAINT = 56.2307 EAMBER = -57220.3946 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -5.7186E+04 4.2928E-01 2.3852E+01 H1 6928 BOND = 11158.9362 ANGLE = 94.8621 DIHED = 433.5027 VDWAALS = 14323.8059 EEL = -82019.5978 HBOND = 0.0000 1-4 VDW = 110.0262 1-4 EEL = -1344.1064 RESTRAINT = 56.5464 EAMBER = -57242.5710 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -5.7211E+04 2.1862E-01 7.0555E+00 H2 9729 BOND = 11171.0831 ANGLE = 94.7581 DIHED = 433.4336 VDWAALS = 14340.4868 EEL = -82073.0085 HBOND = 0.0000 1-4 VDW = 110.1587 1-4 EEL = -1343.9464 RESTRAINT = 56.3518 EAMBER = -57267.0345 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -5.7227E+04 2.3167E-01 5.4703E+00 C4 215 BOND = 11182.8332 ANGLE = 94.7858 DIHED = 433.4173 VDWAALS = 14364.8559 EEL = -82125.6547 HBOND = 0.0000 1-4 VDW = 110.1882 1-4 EEL = -1343.8336 RESTRAINT = 56.2799 EAMBER = -57283.4079 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -5.7247E+04 2.5324E-01 7.0625E+00 O 11555 BOND = 11199.1504 ANGLE = 94.7061 DIHED = 433.3222 VDWAALS = 14392.4266 EEL = -82189.1041 HBOND = 0.0000 1-4 VDW = 110.2259 1-4 EEL = -1343.6873 RESTRAINT = 56.0890 EAMBER = -57302.9602 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -5.7265E+04 3.0450E-01 1.1140E+01 C3' 221 BOND = 11214.8983 ANGLE = 94.8016 DIHED = 433.2210 VDWAALS = 14419.1299 EEL = -82248.9406 HBOND = 0.0000 1-4 VDW = 110.2061 1-4 EEL = -1343.7326 RESTRAINT = 55.9104 EAMBER = -57320.4162 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -5.7277E+04 1.1834E-01 4.6135E+00 O 9727 BOND = 11220.8931 ANGLE = 94.4915 DIHED = 433.2366 VDWAALS = 14428.6618 EEL = -82277.2897 HBOND = 0.0000 1-4 VDW = 110.3623 1-4 EEL = -1343.3680 RESTRAINT = 55.7847 EAMBER = -57333.0123 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -5.7308E+04 1.9461E-01 7.2630E+00 C4 215 BOND = 11242.7034 ANGLE = 94.4008 DIHED = 433.2116 VDWAALS = 14481.8479 EEL = -82382.8561 HBOND = 0.0000 1-4 VDW = 110.4237 1-4 EEL = -1343.3800 RESTRAINT = 55.5913 EAMBER = -57363.6486 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -5.7320E+04 2.0155E-01 5.7650E+00 O 9727 BOND = 11254.5978 ANGLE = 94.3227 DIHED = 433.1779 VDWAALS = 14504.5571 EEL = -82429.4960 HBOND = 0.0000 1-4 VDW = 110.4546 1-4 EEL = -1343.3096 RESTRAINT = 55.5355 EAMBER = -57375.6955 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -5.7331E+04 1.9721E-01 5.2707E+00 O 9727 BOND = 11263.1496 ANGLE = 94.2248 DIHED = 433.1519 VDWAALS = 14525.8799 EEL = -82470.5513 HBOND = 0.0000 1-4 VDW = 110.4652 1-4 EEL = -1343.2414 RESTRAINT = 55.4708 EAMBER = -57386.9214 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -5.7341E+04 2.2359E-01 7.4039E+00 H2 1453 BOND = 11271.0887 ANGLE = 94.3223 DIHED = 433.1305 VDWAALS = 14543.7079 EEL = -82505.5887 HBOND = 0.0000 1-4 VDW = 110.4538 1-4 EEL = -1343.2794 RESTRAINT = 55.4244 EAMBER = -57396.1648 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -5.7351E+04 3.0589E-01 1.0321E+01 O 9727 BOND = 11283.0010 ANGLE = 94.4020 DIHED = 433.0826 VDWAALS = 14565.1204 EEL = -82549.7591 HBOND = 0.0000 1-4 VDW = 110.5573 1-4 EEL = -1343.2032 RESTRAINT = 55.3608 EAMBER = -57406.7990 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -5.7363E+04 2.8927E-01 1.3639E+01 H2 9729 BOND = 11294.7969 ANGLE = 94.3050 DIHED = 433.0686 VDWAALS = 14587.9640 EEL = -82595.9055 HBOND = 0.0000 1-4 VDW = 110.5883 1-4 EEL = -1343.1880 RESTRAINT = 55.2806 EAMBER = -57418.3705 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -5.7372E+04 1.7023E-01 6.4505E+00 C4 215 BOND = 11292.9139 ANGLE = 93.9261 DIHED = 433.0692 VDWAALS = 14601.9968 EEL = -82616.4753 HBOND = 0.0000 1-4 VDW = 110.6034 1-4 EEL = -1342.9868 RESTRAINT = 55.2038 EAMBER = -57426.9527 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -5.7379E+04 1.7250E-01 6.6311E+00 H2 9729 BOND = 11302.7842 ANGLE = 94.1450 DIHED = 433.0423 VDWAALS = 14616.3946 EEL = -82648.3876 HBOND = 0.0000 1-4 VDW = 110.5614 1-4 EEL = -1343.0347 RESTRAINT = 55.1387 EAMBER = -57434.4949 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -5.7387E+04 1.3504E-01 5.8525E+00 C4 215 BOND = 11307.0698 ANGLE = 93.9932 DIHED = 433.0339 VDWAALS = 14630.5896 EEL = -82674.5906 HBOND = 0.0000 1-4 VDW = 110.6634 1-4 EEL = -1342.9176 RESTRAINT = 55.0701 EAMBER = -57442.1582 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -5.7396E+04 9.6768E-02 2.3829E+00 C4 215 BOND = 11314.2451 ANGLE = 93.9265 DIHED = 433.0297 VDWAALS = 14647.4536 EEL = -82707.7898 HBOND = 0.0000 1-4 VDW = 110.6764 1-4 EEL = -1342.9179 RESTRAINT = 54.9959 EAMBER = -57451.3764 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -5.7404E+04 1.0985E-01 1.9672E+00 O 11555 BOND = 11319.7066 ANGLE = 94.0087 DIHED = 433.0150 VDWAALS = 14661.0819 EEL = -82734.8696 HBOND = 0.0000 1-4 VDW = 110.6838 1-4 EEL = -1342.8660 RESTRAINT = 54.9270 EAMBER = -57459.2396 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -5.7412E+04 1.1508E-01 3.6980E+00 H1 9728 BOND = 11325.0737 ANGLE = 93.8333 DIHED = 433.0211 VDWAALS = 14673.1025 EEL = -82759.6897 HBOND = 0.0000 1-4 VDW = 110.7527 1-4 EEL = -1342.7972 RESTRAINT = 54.8513 EAMBER = -57466.7036 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -5.7448E+04 2.7116E-01 1.3950E+01 O 13111 BOND = 11356.0121 ANGLE = 93.5556 DIHED = 433.0434 VDWAALS = 14727.1449 EEL = -82880.4452 HBOND = 0.0000 1-4 VDW = 110.9955 1-4 EEL = -1342.5850 RESTRAINT = 54.4154 EAMBER = -57502.2788 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -5.7448E+04 2.7116E-01 1.3950E+01 O 13111 BOND = 11356.0121 ANGLE = 93.5556 DIHED = 433.0434 VDWAALS = 14727.1449 EEL = -82880.4452 HBOND = 0.0000 1-4 VDW = 110.9955 1-4 EEL = -1342.5850 RESTRAINT = 54.4154 EAMBER = -57502.2788 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 1.93 (90.67% of List ) | Other 0.20 ( 9.33% of List ) | List time 2.13 ( 0.50% of Nonbo) | Short_ene time 379.97 (99.51% of Direc) | Other 1.87 ( 0.49% of Direc) | Direct Ewald time 381.84 (89.69% of Ewald) | Adjust Ewald time 2.38 ( 0.56% of Ewald) | Fill Bspline coeffs 2.07 ( 5.21% of Recip) | Fill charge grid 5.50 (13.88% of Recip) | Scalar sum 8.07 (20.34% of Recip) | Grad sum 10.04 (25.31% of Recip) | FFT time 13.98 (35.25% of Recip) | Other 0.00 ( 0.01% of Recip) | Recip Ewald time 39.65 ( 9.31% of Ewald) | Virial junk 0.19 ( 0.04% of Ewald) | Other 1.67 ( 0.39% of Ewald) | Ewald time 425.74 (99.50% of Nonbo) | Nonbond force 427.87 (99.60% of Force) | Bond/Angle/Dihedral 1.63 ( 0.38% of Force) | Other 0.07 ( 0.02% of Force) | Force time 429.58 (100.0% of Runmd) | Runmd Time 429.58 (97.85% of Total) | Other 9.45 ( 2.15% of Total) | Total time 439.04 (100.0% of ALL ) | Number of list builds : 23 | Highest rstack allocated: 672004 | Highest istack allocated: 13418 | Job began at 15:24:36.922 on 05/06/2026 | Setup done at 15:24:37.012 on 05/06/2026 | Run done at 15:31:55.958 on 05/06/2026 | wallclock() was called 190094 times |3D-RISM memory allocation summary |Type Maximum Current |Integer 0.00000 GB 0.00000 GB |Real 0.00000 GB 0.00000 GB |Logical 0.00000 GB 0.00000 GB |Character 0.00000 GB 0.00000 GB |--------------------------------------- |Total 0.00000 GB 0.00000 GB