:-) GROMACS - gmx mdrun, 2024.3 (-: Copyright 1991-2024 The GROMACS Authors. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. Current GROMACS contributors: Mark Abraham Andrey Alekseenko Vladimir Basov Cathrine Bergh Eliane Briand Ania Brown Mahesh Doijade Giacomo Fiorin Stefan Fleischmann Sergey Gorelov Gilles Gouaillardet Alan Gray M. Eric Irrgang Farzaneh Jalalypour Joe Jordan Carsten Kutzner Justin A. Lemkul Magnus Lundborg Pascal Merz Vedran Miletic Dmitry Morozov Julien Nabet Szilard Pall Andrea Pasquadibisceglie Michele Pellegrino Hubert Santuz Roland Schulz Tatiana Shugaeva Alexey Shvetsov Philip Turner Alessandra Villa Sebastian Wingbermuehle Previous GROMACS contributors: Emile Apol Rossen Apostolov James Barnett Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Carlo Camilloni Rudi van Drunen Anton Feenstra Oliver Fleetwood Vytas Gapsys Gaurav Garg Gerrit Groenhof Bert de Groot Anca Hamuraru Vincent Hindriksen Victor Holanda Aleksei Iupinov Christoph Junghans Prashanth Kanduri Dimitrios Karkoulis Peter Kasson Sebastian Kehl Sebastian Keller Jiri Kraus Per Larsson Viveca Lindahl Erik Marklund Pieter Meulenhoff Teemu Murtola Sander Pronk Michael Shirts Alfons Sijbers Balint Soproni David van der Spoel Peter Tieleman Carsten Uphoff Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov Coordinated by the GROMACS project leaders: Berk Hess and Erik Lindahl GROMACS: gmx mdrun, version 2024.3 Executable: /opt/gromacs/gromacs-2024.3/build_serial/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/nora/SU/Gromacs/MD Process ID: 1224644 Command line: gmx mdrun -deffnm md GROMACS version: 2024.3 Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128) GPU support: CUDA NBNxM GPU setup: super-cluster 2x2x2 / cluster 8 SIMD instructions: AVX_512 CPU FFT library: fftw-3.3.10-sse2-avx GPU FFT library: cuFFT Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 11.4.0 C compiler flags: -fexcess-precision=fast -funroll-all-loops -march=skylake-avx512 -Wno-missing-field-initializers -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 11.4.0 C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -march=skylake-avx512 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG BLAS library: External - detected on the system LAPACK library: External - detected on the system CUDA compiler: /usr/local/cuda-12.4/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2024 NVIDIA Corporation;Built on Thu_Mar_28_02:18:24_PDT_2024;Cuda compilation tools, release 12.4, V12.4.131;Build cuda_12.4.r12.4/compiler.34097967_0 CUDA compiler flags:-std=c++17;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;--generate-code=arch=compute_86,code=sm_86;--generate-code=arch=compute_89,code=sm_89;--generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-Xptxas;-warn-double-usage;-Xptxas;-Werror;-D_FORCE_INLINES;-Xcompiler;-fopenmp;-fexcess-precision=fast -funroll-all-loops -march=skylake-avx512 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG CUDA driver: 13.20 CUDA runtime: 12.40 Running on 1 node with total 32 cores, 32 processing units, 1 compatible GPU Hardware detected on host gpu-server: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz Family: 6 Model: 85 Stepping: 4 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Basic Packages, cores, and logical processors: [indices refer to OS logical processors] Package 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] Package 1: [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] CPU limit set by OS: -1 Recommended max number of threads: 32 GPU info: Number of GPUs detected: 1 #0: NVIDIA NVIDIA GeForce RTX 3070, compute cap.: 8.6, ECC: no, stat: compatible ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.13456374 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 5000000 init-step = 0 simulation-part = 1 mts = false mass-repartition-factor = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 393607150 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 5000 nstcalcenergy = 100 nstenergy = 5000 nstxout-compressed = 5000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 verlet-buffer-pressure-tolerance = 0.5 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.16 fourier-nx = 48 fourier-ny = 48 fourier-nz = 48 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 3d epsilon-surface = 0 ensemble-temperature-setting = constant ensemble-temperature = 298 tcoupl = V-rescale nsttcouple = 100 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = C-rescale pcoupltype = Isotropic nstpcouple = 100 tau-p = 5 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = qmmm-cp2k: active = false qmgroup = System qmmethod = PBE qmfilenames = qmcharge = 0 qmmultiplicity = 1 colvars: active = false configfile = seed = -1 grpopts: nrdf: 80470 ref-t: 298 tau-t: 1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1.2 to 1.345 When checking whether update groups are usable: Domain decomposition is not active, so there is no need for update groups 1 GPU selected for this run. Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node: PP:0,PME:0 PP tasks will do (non-perturbed) short-ranged interactions on the GPU PP task will update and constrain coordinates on the GPU PME tasks will do all aspects on the GPU Using 1 MPI thread Using 32 OpenMP threads System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06 Initialized non-bonded Coulomb Ewald tables, spacing: 1.02e-03 size: 1176 Generated table with 1172 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1172 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1172 data points for 1-4 LJ12. Tabscale = 500 points/nm Using GPU 8x8 nonbonded short-range kernels Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning: outer list: updated every 100 steps, buffer 0.145 nm, rlist 1.345 nm inner list: updated every 12 steps, buffer 0.004 nm, rlist 1.204 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.299 nm, rlist 1.499 nm inner list: updated every 12 steps, buffer 0.053 nm, rlist 1.253 nm The average pressure is off by at most 0.19 bar due to missing LJ interactions Pinning threads with an auto-selected logical cpu stride of 1 Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 959 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. Bernetti, G. Bussi Pressure control using stochastic cell rescaling J. Chem. Phys. 153 (2020) pp. 114107 -------- -------- --- Thank You --- -------- -------- There are: 39732 Atoms Updating coordinates and applying constraints on the GPU. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest Started mdrun on rank 0 Tue May 12 13:46:08 2026 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67577e+03 4.52487e+03 2.86405e+03 2.83175e+02 -8.73105e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42592e+03 1.28863e+04 7.54431e+04 -6.23021e+05 1.85158e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22939e+05 9.90366e+04 -4.23903e+05 -4.23895e+05 2.96045e+02 Pressure (bar) Constr. rmsd 1.24200e+02 0.00000e+00 Step Time 5000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61254e+03 4.42725e+03 2.81696e+03 2.40216e+02 -8.57725e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48852e+03 1.30381e+04 7.45843e+04 -6.21516e+05 1.86642e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22299e+05 9.89147e+04 -4.23384e+05 -4.24108e+05 2.95680e+02 Pressure (bar) Constr. rmsd -4.80438e+01 0.00000e+00 Step Time 10000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60423e+03 4.48145e+03 2.84438e+03 2.81532e+02 -8.95005e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50481e+03 1.29808e+04 7.49159e+04 -6.21976e+05 1.89750e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22360e+05 9.95251e+04 -4.22835e+05 -4.23841e+05 2.97505e+02 Pressure (bar) Constr. rmsd 7.77660e+01 0.00000e+00 step 11100: timed with pme grid 48 48 48, coulomb cutoff 1.200: 93.9 M-cycles step 11300: timed with pme grid 42 42 42, coulomb cutoff 1.318: 113.6 M-cycles step 11500: timed with pme grid 44 44 44, coulomb cutoff 1.258: 102.0 M-cycles step 11700: timed with pme grid 48 48 48, coulomb cutoff 1.200: 94.9 M-cycles optimal pme grid 48 48 48, coulomb cutoff 1.200 Step Time 15000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60277e+03 4.49049e+03 2.87255e+03 2.85793e+02 -8.73291e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39392e+03 1.31236e+04 7.42241e+04 -6.21440e+05 1.83522e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22485e+05 9.98122e+04 -4.22673e+05 -4.23842e+05 2.98363e+02 Pressure (bar) Constr. rmsd -1.43388e+01 0.00000e+00 Step Time 20000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68625e+03 4.50637e+03 2.88356e+03 2.39006e+02 -9.45567e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40848e+03 1.32112e+04 7.46958e+04 -6.21142e+05 1.87219e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21585e+05 9.93780e+04 -4.22207e+05 -4.24005e+05 2.97066e+02 Pressure (bar) Constr. rmsd -5.52085e+01 0.00000e+00 Step Time 25000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72677e+03 4.33053e+03 2.85329e+03 2.71600e+02 -9.04773e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42089e+03 1.29906e+04 7.52611e+04 -6.22258e+05 1.87689e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22431e+05 1.00433e+05 -4.21999e+05 -4.23741e+05 3.00218e+02 Pressure (bar) Constr. rmsd 1.44061e+02 0.00000e+00 Step Time 30000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60803e+03 4.53442e+03 2.81250e+03 3.16086e+02 -9.33621e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44641e+03 1.30992e+04 7.44659e+04 -6.21866e+05 1.91704e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22600e+05 9.97574e+04 -4.22842e+05 -4.23711e+05 2.98199e+02 Pressure (bar) Constr. rmsd 3.51270e+01 0.00000e+00 Step Time 35000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63439e+03 4.40476e+03 2.89624e+03 2.82218e+02 -9.45802e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34453e+03 1.32594e+04 7.27569e+04 -6.20937e+05 1.90601e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23398e+05 9.92340e+04 -4.24165e+05 -4.23542e+05 2.96635e+02 Pressure (bar) Constr. rmsd -2.76307e+02 0.00000e+00 Step Time 40000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75985e+03 4.26342e+03 2.86335e+03 2.74540e+02 -9.16129e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48573e+03 1.32799e+04 7.44431e+04 -6.21520e+05 1.92307e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22143e+05 9.88636e+04 -4.23280e+05 -4.23443e+05 2.95528e+02 Pressure (bar) Constr. rmsd 2.32117e+01 0.00000e+00 Step Time 45000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73473e+03 4.42735e+03 2.88583e+03 2.78024e+02 -9.21668e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40863e+03 1.30491e+04 7.39763e+04 -6.21502e+05 1.92618e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22738e+05 9.83726e+04 -4.24365e+05 -4.23440e+05 2.94060e+02 Pressure (bar) Constr. rmsd -1.81950e+02 0.00000e+00 Step Time 50000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76749e+03 4.50384e+03 2.77765e+03 3.16698e+02 -9.09825e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33899e+03 1.29519e+04 7.53674e+04 -6.22326e+05 1.88058e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22331e+05 9.93063e+04 -4.23025e+05 -4.23472e+05 2.96851e+02 Pressure (bar) Constr. rmsd 7.55503e+01 0.00000e+00 Step Time 55000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61501e+03 4.49653e+03 2.83429e+03 2.54467e+02 -9.26140e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40296e+03 1.29385e+04 7.42031e+04 -6.20765e+05 1.85131e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22095e+05 9.92594e+04 -4.22835e+05 -4.23161e+05 2.96711e+02 Pressure (bar) Constr. rmsd -1.09548e+02 0.00000e+00 Step Time 60000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52132e+03 4.42666e+03 2.82393e+03 2.98893e+02 -9.12699e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34613e+03 1.29222e+04 7.49518e+04 -6.21563e+05 1.85918e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22326e+05 9.96419e+04 -4.22684e+05 -4.23363e+05 2.97854e+02 Pressure (bar) Constr. rmsd 7.04006e+01 0.00000e+00 Step Time 65000 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63669e+03 4.28066e+03 2.82983e+03 2.89460e+02 -9.22083e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44972e+03 1.28966e+04 7.47227e+04 -6.21487e+05 1.86063e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22443e+05 9.95130e+04 -4.22930e+05 -4.23290e+05 2.97469e+02 Pressure (bar) Constr. rmsd 1.12363e+02 0.00000e+00 Step Time 70000 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64446e+03 4.50742e+03 2.76569e+03 2.92855e+02 -8.77416e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41084e+03 1.26879e+04 7.45709e+04 -6.21997e+05 1.90618e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23088e+05 9.97268e+04 -4.23361e+05 -4.22769e+05 2.98108e+02 Pressure (bar) Constr. rmsd 6.85856e+00 0.00000e+00 Step Time 75000 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64126e+03 4.38513e+03 2.81131e+03 2.93082e+02 -8.96799e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.58855e+03 1.32379e+04 7.47823e+04 -6.22605e+05 1.86503e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22897e+05 1.00219e+05 -4.22678e+05 -4.23043e+05 2.99579e+02 Pressure (bar) Constr. rmsd 1.69483e+02 0.00000e+00 Step Time 80000 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73793e+03 4.43653e+03 2.97821e+03 2.68174e+02 -9.38965e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40700e+03 1.29829e+04 7.36520e+04 -6.20934e+05 1.91014e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22501e+05 9.89504e+04 -4.23550e+05 -4.22835e+05 2.95787e+02 Pressure (bar) Constr. rmsd -1.35255e+02 0.00000e+00 Step Time 85000 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70998e+03 4.46346e+03 2.93867e+03 2.70425e+02 -8.72196e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40368e+03 1.30440e+04 7.45331e+04 -6.21760e+05 1.86425e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22405e+05 1.00038e+05 -4.22366e+05 -4.23021e+05 2.99039e+02 Pressure (bar) Constr. rmsd -5.70947e+01 0.00000e+00 Step Time 90000 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57131e+03 4.26246e+03 2.84948e+03 2.86234e+02 -9.08087e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47942e+03 1.32026e+04 7.48897e+04 -6.21335e+05 1.85384e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21848e+05 9.99088e+04 -4.21939e+05 -4.22841e+05 2.98652e+02 Pressure (bar) Constr. rmsd 1.32368e+02 0.00000e+00 Step Time 95000 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72058e+03 4.45259e+03 2.85085e+03 2.94114e+02 -8.83749e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34963e+03 1.31479e+04 7.45475e+04 -6.21214e+05 1.81335e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21922e+05 9.90735e+04 -4.22848e+05 -4.22816e+05 2.96155e+02 Pressure (bar) Constr. rmsd -7.59242e+01 0.00000e+00 Step Time 100000 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69415e+03 4.41062e+03 2.84309e+03 2.69764e+02 -8.71755e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39986e+03 1.29275e+04 7.27357e+04 -6.18610e+05 1.82601e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21375e+05 9.90941e+04 -4.22281e+05 -4.22743e+05 2.96217e+02 Pressure (bar) Constr. rmsd -3.15487e+02 0.00000e+00 Step Time 105000 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53668e+03 4.35717e+03 2.74867e+03 2.64614e+02 -8.75339e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44472e+03 1.29942e+04 7.45348e+04 -6.22443e+05 1.82565e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23611e+05 1.00270e+05 -4.23341e+05 -4.22877e+05 2.99732e+02 Pressure (bar) Constr. rmsd 1.42903e+00 0.00000e+00 Step Time 110000 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63389e+03 4.53531e+03 2.77431e+03 2.97146e+02 -8.61640e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38299e+03 1.28362e+04 7.42320e+04 -6.22653e+05 1.84990e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23973e+05 1.00523e+05 -4.23450e+05 -4.22373e+05 3.00487e+02 Pressure (bar) Constr. rmsd -2.20347e+02 0.00000e+00 Step Time 115000 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52579e+03 4.26632e+03 2.81904e+03 2.62784e+02 -8.99447e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44114e+03 1.32157e+04 7.44261e+04 -6.22143e+05 1.85575e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23230e+05 1.00104e+05 -4.23126e+05 -4.22766e+05 2.99237e+02 Pressure (bar) Constr. rmsd -5.83099e+01 0.00000e+00 Step Time 120000 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60610e+03 4.49446e+03 2.76241e+03 2.81785e+02 -8.64847e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40291e+03 1.28612e+04 7.43217e+04 -6.20907e+05 1.81089e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22230e+05 9.85794e+04 -4.23651e+05 -4.22677e+05 2.94678e+02 Pressure (bar) Constr. rmsd -1.20322e+02 0.00000e+00 Step Time 125000 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66063e+03 4.47847e+03 2.86638e+03 2.71594e+02 -8.75109e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47061e+03 1.29608e+04 7.38685e+04 -6.20830e+05 1.91743e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22210e+05 9.99256e+04 -4.22285e+05 -4.22461e+05 2.98702e+02 Pressure (bar) Constr. rmsd -2.20329e+01 0.00000e+00 Step Time 130000 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59358e+03 4.41334e+03 2.77143e+03 3.45258e+02 -8.57954e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44116e+03 1.29404e+04 7.60125e+04 -6.23280e+05 1.81233e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22808e+05 1.00078e+05 -4.22730e+05 -4.22331e+05 2.99158e+02 Pressure (bar) Constr. rmsd 1.88978e+02 0.00000e+00 Step Time 135000 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65054e+03 4.30096e+03 2.81328e+03 2.60720e+02 -8.56949e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46449e+03 1.30302e+04 7.45593e+04 -6.22522e+05 1.89420e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23405e+05 1.00222e+05 -4.23184e+05 -4.22155e+05 2.99587e+02 Pressure (bar) Constr. rmsd 3.13331e+01 0.00000e+00 Step Time 140000 280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62710e+03 4.37523e+03 2.91816e+03 2.72548e+02 -8.85533e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43314e+03 1.30141e+04 7.51714e+04 -6.22814e+05 1.85406e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23034e+05 9.92301e+04 -4.23804e+05 -4.22370e+05 2.96623e+02 Pressure (bar) Constr. rmsd 9.12085e+01 0.00000e+00 Step Time 145000 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69592e+03 4.28461e+03 2.87538e+03 2.81369e+02 -9.36462e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44091e+03 1.30648e+04 7.41100e+04 -6.21612e+05 1.84734e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22948e+05 1.00091e+05 -4.22857e+05 -4.22297e+05 2.99196e+02 Pressure (bar) Constr. rmsd -5.92857e+01 0.00000e+00 Step Time 150000 300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68884e+03 4.44724e+03 2.91541e+03 2.90352e+02 -8.89743e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36060e+03 1.29123e+04 7.47958e+04 -6.22220e+05 1.90416e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22795e+05 9.97326e+04 -4.23062e+05 -4.22313e+05 2.98125e+02 Pressure (bar) Constr. rmsd -1.19986e+02 0.00000e+00 Step Time 155000 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54175e+03 4.32540e+03 2.81089e+03 2.91510e+02 -8.82003e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49379e+03 1.31340e+04 7.49778e+04 -6.21691e+05 1.81852e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22179e+05 9.92812e+04 -4.22898e+05 -4.22019e+05 2.96776e+02 Pressure (bar) Constr. rmsd 9.08971e+01 0.00000e+00 Step Time 160000 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57434e+03 4.68472e+03 2.83894e+03 2.95488e+02 -9.25995e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40456e+03 1.28370e+04 7.48767e+04 -6.21266e+05 1.84285e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21837e+05 9.93060e+04 -4.22531e+05 -4.22266e+05 2.96850e+02 Pressure (bar) Constr. rmsd 5.66897e+01 0.00000e+00 Step Time 165000 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64872e+03 4.50169e+03 2.84782e+03 2.93619e+02 -8.86861e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46991e+03 1.29414e+04 7.38597e+04 -6.20379e+05 1.85077e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21852e+05 9.98269e+04 -4.22025e+05 -4.21770e+05 2.98407e+02 Pressure (bar) Constr. rmsd -4.34864e+01 0.00000e+00 Step Time 170000 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63297e+03 4.37708e+03 2.80439e+03 2.64579e+02 -8.77912e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47243e+03 1.29804e+04 7.40415e+04 -6.20826e+05 1.93290e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22197e+05 1.00083e+05 -4.22114e+05 -4.21672e+05 2.99174e+02 Pressure (bar) Constr. rmsd 8.02099e+01 0.00000e+00 Step Time 175000 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61131e+03 4.44086e+03 2.83273e+03 2.81717e+02 -8.73797e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42444e+03 1.28989e+04 7.45804e+04 -6.21577e+05 1.89208e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22488e+05 9.92070e+04 -4.23281e+05 -4.21696e+05 2.96554e+02 Pressure (bar) Constr. rmsd 8.99614e+01 0.00000e+00 Step Time 180000 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68037e+03 4.56721e+03 2.84098e+03 2.87440e+02 -8.94960e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37730e+03 1.28620e+04 7.42693e+04 -6.21658e+05 1.86288e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22805e+05 9.94462e+04 -4.23359e+05 -4.21788e+05 2.97269e+02 Pressure (bar) Constr. rmsd -6.69766e+01 0.00000e+00 Step Time 185000 370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66478e+03 4.38568e+03 2.84354e+03 3.35773e+02 -8.91814e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41851e+03 1.30050e+04 7.45724e+04 -6.20926e+05 1.88877e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21703e+05 1.00104e+05 -4.21599e+05 -4.21749e+05 2.99235e+02 Pressure (bar) Constr. rmsd 1.65690e+01 0.00000e+00 Step Time 190000 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54423e+03 4.43879e+03 2.78898e+03 2.96729e+02 -8.56321e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42939e+03 1.29329e+04 7.48385e+04 -6.21684e+05 1.85354e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22418e+05 9.94862e+04 -4.22931e+05 -4.21729e+05 2.97389e+02 Pressure (bar) Constr. rmsd 3.38672e+01 0.00000e+00 Step Time 195000 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66365e+03 4.33931e+03 2.76336e+03 2.48438e+02 -8.51008e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40466e+03 1.30849e+04 7.46619e+04 -6.21200e+05 1.86859e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22016e+05 9.98807e+04 -4.22135e+05 -4.21742e+05 2.98568e+02 Pressure (bar) Constr. rmsd 2.51553e+01 0.00000e+00 Step Time 200000 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68773e+03 4.25234e+03 2.73227e+03 2.78083e+02 -8.68930e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45263e+03 1.30393e+04 7.38548e+04 -6.20716e+05 1.84454e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22443e+05 1.00288e+05 -4.22155e+05 -4.21268e+05 2.99786e+02 Pressure (bar) Constr. rmsd -1.06248e+02 0.00000e+00 Step Time 205000 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65473e+03 4.30937e+03 2.84630e+03 2.63698e+02 -9.14690e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42933e+03 1.31405e+04 7.48345e+04 -6.22349e+05 1.82327e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22962e+05 9.85540e+04 -4.24408e+05 -4.21527e+05 2.94602e+02 Pressure (bar) Constr. rmsd -1.28536e+00 0.00000e+00 Step Time 210000 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54386e+03 4.59332e+03 2.88071e+03 2.73106e+02 -8.89490e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44695e+03 1.29697e+04 7.45047e+04 -6.22094e+05 1.83739e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22934e+05 9.91545e+04 -4.23780e+05 -4.21668e+05 2.96397e+02 Pressure (bar) Constr. rmsd -6.61468e+00 0.00000e+00 Step Time 215000 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60523e+03 4.46497e+03 2.88030e+03 2.98154e+02 -8.12829e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49986e+03 1.28488e+04 7.37659e+04 -6.18860e+05 1.83897e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.20470e+05 1.00463e+05 -4.20007e+05 -4.21816e+05 3.00308e+02 Pressure (bar) Constr. rmsd -1.09050e+02 0.00000e+00 Step Time 220000 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65564e+03 4.50968e+03 2.82733e+03 2.79603e+02 -8.60655e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45842e+03 1.29417e+04 7.44989e+04 -6.21824e+05 1.81454e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22698e+05 1.00170e+05 -4.22528e+05 -4.21609e+05 2.99434e+02 Pressure (bar) Constr. rmsd 2.68269e+01 0.00000e+00 Step Time 225000 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67906e+03 4.45147e+03 2.79394e+03 2.72862e+02 -8.90714e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48620e+03 1.29753e+04 7.50459e+04 -6.22089e+05 1.81715e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22457e+05 9.82535e+04 -4.24204e+05 -4.21392e+05 2.93704e+02 Pressure (bar) Constr. rmsd 5.57481e+01 0.00000e+00 Step Time 230000 460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60038e+03 4.42389e+03 2.81977e+03 3.06636e+02 -8.85352e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41896e+03 1.28423e+04 7.37612e+04 -6.21028e+05 1.84659e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22893e+05 1.00323e+05 -4.22570e+05 -4.20932e+05 2.99891e+02 Pressure (bar) Constr. rmsd -3.26415e+01 0.00000e+00 Step Time 235000 470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66709e+03 4.47281e+03 2.91847e+03 3.07861e+02 -8.43489e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39988e+03 1.28326e+04 7.52718e+04 -6.22148e+05 1.81765e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22303e+05 9.92403e+04 -4.23063e+05 -4.20998e+05 2.96654e+02 Pressure (bar) Constr. rmsd -5.79001e+01 0.00000e+00 Step Time 240000 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77105e+03 4.37142e+03 2.81890e+03 2.93531e+02 -8.60862e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38011e+03 1.29635e+04 7.39871e+04 -6.21522e+05 1.89886e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22898e+05 9.91921e+04 -4.23706e+05 -4.20570e+05 2.96510e+02 Pressure (bar) Constr. rmsd -1.19206e+02 0.00000e+00 Step Time 245000 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74074e+03 4.48364e+03 2.85345e+03 2.73275e+02 -8.93557e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37519e+03 1.29792e+04 7.45575e+04 -6.20880e+05 1.83372e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21677e+05 9.88915e+04 -4.22785e+05 -4.20843e+05 2.95611e+02 Pressure (bar) Constr. rmsd -5.25017e+00 0.00000e+00 Step Time 250000 500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61316e+03 4.44695e+03 2.79029e+03 3.08593e+02 -8.63386e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45187e+03 1.32847e+04 7.44240e+04 -6.22012e+05 1.92273e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22633e+05 9.96008e+04 -4.23032e+05 -4.20989e+05 2.97731e+02 Pressure (bar) Constr. rmsd -1.94184e+01 0.00000e+00 Step Time 255000 510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63009e+03 4.50395e+03 2.84542e+03 2.80296e+02 -9.16015e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47079e+03 1.31207e+04 7.49563e+04 -6.22783e+05 1.82254e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23069e+05 9.93164e+04 -4.23752e+05 -4.20670e+05 2.96881e+02 Pressure (bar) Constr. rmsd 1.26923e+02 0.00000e+00 Step Time 260000 520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67557e+03 4.58327e+03 2.72082e+03 2.41306e+02 -8.47755e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49840e+03 1.30089e+04 7.38760e+04 -6.20532e+05 1.87682e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21899e+05 9.90601e+04 -4.22839e+05 -4.20978e+05 2.96115e+02 Pressure (bar) Constr. rmsd -7.76909e+01 0.00000e+00 Step Time 265000 530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58351e+03 4.32950e+03 2.74832e+03 2.91026e+02 -8.55447e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.52686e+03 1.30275e+04 7.41166e+04 -6.22130e+05 1.86864e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23494e+05 9.96634e+04 -4.23831e+05 -4.20760e+05 2.97919e+02 Pressure (bar) Constr. rmsd -6.17503e+01 0.00000e+00 Step Time 270000 540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66195e+03 4.53560e+03 2.85661e+03 2.71708e+02 -8.93276e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44105e+03 1.30450e+04 7.36440e+04 -6.19830e+05 1.82686e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21440e+05 9.94803e+04 -4.21960e+05 -4.20910e+05 2.97371e+02 Pressure (bar) Constr. rmsd -2.02652e+02 0.00000e+00 Step Time 275000 550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59326e+03 4.39563e+03 2.82871e+03 2.37716e+02 -8.49866e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43495e+03 1.34181e+04 7.39436e+04 -6.21140e+05 1.87787e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22260e+05 1.00211e+05 -4.22048e+05 -4.20878e+05 2.99557e+02 Pressure (bar) Constr. rmsd -1.43134e+02 0.00000e+00 Step Time 280000 560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76190e+03 4.42087e+03 2.78511e+03 2.59982e+02 -8.73501e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40130e+03 1.31931e+04 7.57786e+04 -6.23729e+05 1.81484e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23187e+05 9.87280e+04 -4.24458e+05 -4.20355e+05 2.95122e+02 Pressure (bar) Constr. rmsd 9.40674e+01 0.00000e+00 Step Time 285000 570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66676e+03 4.48240e+03 2.78945e+03 2.89103e+02 -8.98942e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42425e+03 1.31216e+04 7.48140e+04 -6.22895e+05 1.84792e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23359e+05 9.92280e+04 -4.24131e+05 -4.20338e+05 2.96617e+02 Pressure (bar) Constr. rmsd 7.31326e+01 0.00000e+00 Step Time 290000 580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70893e+03 4.70486e+03 2.80381e+03 2.71741e+02 -8.54992e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39270e+03 1.31319e+04 7.48079e+04 -6.22333e+05 1.86182e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22504e+05 9.98044e+04 -4.22700e+05 -4.20289e+05 2.98340e+02 Pressure (bar) Constr. rmsd 8.18251e+01 0.00000e+00 Step Time 295000 590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77418e+03 4.46775e+03 2.78644e+03 3.26853e+02 -9.42536e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45282e+03 1.30228e+04 7.44016e+04 -6.22016e+05 1.78168e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22944e+05 1.00168e+05 -4.22776e+05 -4.20115e+05 2.99428e+02 Pressure (bar) Constr. rmsd 6.70082e+01 0.00000e+00 Step Time 300000 600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62293e+03 4.43488e+03 2.82721e+03 2.69631e+02 -8.63884e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49108e+03 1.30166e+04 7.48929e+04 -6.22022e+05 1.84382e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22487e+05 9.96572e+04 -4.22830e+05 -4.20304e+05 2.97900e+02 Pressure (bar) Constr. rmsd 6.95131e+01 0.00000e+00 Step Time 305000 610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59840e+03 4.49597e+03 2.76696e+03 2.71657e+02 -8.32972e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42374e+03 1.32311e+04 7.50764e+04 -6.21512e+05 1.82379e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21657e+05 9.94662e+04 -4.22190e+05 -4.19977e+05 2.97329e+02 Pressure (bar) Constr. rmsd 1.99011e+02 0.00000e+00 Step Time 310000 620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67201e+03 4.43275e+03 2.91835e+03 2.78521e+02 -8.85780e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38184e+03 1.30962e+04 7.54852e+04 -6.23671e+05 1.87842e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23413e+05 9.92587e+04 -4.24155e+05 -4.20233e+05 2.96709e+02 Pressure (bar) Constr. rmsd -1.32423e+02 0.00000e+00 Step Time 315000 630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67196e+03 4.36295e+03 2.83987e+03 2.70056e+02 -9.16098e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44246e+03 1.30187e+04 7.57881e+04 -6.24472e+05 1.76301e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24231e+05 9.87476e+04 -4.25483e+05 -4.19940e+05 2.95181e+02 Pressure (bar) Constr. rmsd 4.78560e+01 0.00000e+00 Step Time 320000 640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57660e+03 4.41394e+03 2.80013e+03 2.82936e+02 -8.88857e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47039e+03 1.31846e+04 7.56299e+04 -6.23240e+05 1.89911e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22871e+05 9.93558e+04 -4.23515e+05 -4.20074e+05 2.96999e+02 Pressure (bar) Constr. rmsd 1.38699e+02 0.00000e+00 Step Time 325000 650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53383e+03 4.42809e+03 2.88575e+03 3.06873e+02 -8.96746e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47446e+03 1.30892e+04 7.41814e+04 -6.22178e+05 1.85084e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23324e+05 9.93019e+04 -4.24022e+05 -4.19886e+05 2.96838e+02 Pressure (bar) Constr. rmsd -3.86329e+01 0.00000e+00 Step Time 330000 660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49331e+03 4.32256e+03 2.84134e+03 3.11564e+02 -8.93945e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43996e+03 1.31578e+04 7.36285e+04 -6.20802e+05 1.80968e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22691e+05 9.92748e+04 -4.23416e+05 -4.19973e+05 2.96757e+02 Pressure (bar) Constr. rmsd -1.06333e+02 0.00000e+00 Step Time 335000 670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.48197e+03 4.48929e+03 2.77532e+03 2.72074e+02 -8.99610e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45620e+03 1.31458e+04 7.42264e+04 -6.21285e+05 1.89034e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22448e+05 9.94189e+04 -4.23029e+05 -4.19710e+05 2.97188e+02 Pressure (bar) Constr. rmsd 1.16128e+02 0.00000e+00 Step Time 340000 680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58653e+03 4.51146e+03 2.81338e+03 2.86920e+02 -8.37866e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48322e+03 1.30065e+04 7.42846e+04 -6.21367e+05 1.87683e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22355e+05 9.87751e+04 -4.23580e+05 -4.19952e+05 2.95263e+02 Pressure (bar) Constr. rmsd -2.26682e+01 0.00000e+00 Step Time 345000 690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68491e+03 4.45370e+03 2.81554e+03 3.21730e+02 -8.81260e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44180e+03 1.31413e+04 7.42893e+04 -6.21230e+05 1.82705e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22136e+05 9.92399e+04 -4.22896e+05 -4.19561e+05 2.96653e+02 Pressure (bar) Constr. rmsd 4.70660e+01 0.00000e+00 Step Time 350000 700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73999e+03 4.19319e+03 2.84902e+03 3.03877e+02 -9.06200e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49321e+03 1.31606e+04 7.53977e+04 -6.23852e+05 1.81583e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23805e+05 9.89399e+04 -4.24865e+05 -4.19465e+05 2.95756e+02 Pressure (bar) Constr. rmsd 6.07193e+01 0.00000e+00 Step Time 355000 710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62978e+03 4.34072e+03 2.82012e+03 2.64487e+02 -8.80588e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43315e+03 1.31116e+04 7.44162e+04 -6.23172e+05 1.80879e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24228e+05 1.00782e+05 -4.23446e+05 -4.19186e+05 3.01263e+02 Pressure (bar) Constr. rmsd -3.09479e+01 0.00000e+00 Step Time 360000 720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69685e+03 4.47870e+03 2.84090e+03 3.25732e+02 -8.63502e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36749e+03 1.31991e+04 7.54693e+04 -6.23516e+05 1.90824e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23093e+05 9.99901e+04 -4.23103e+05 -4.19484e+05 2.98895e+02 Pressure (bar) Constr. rmsd 1.72495e+01 0.00000e+00 Step Time 365000 730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66931e+03 4.30137e+03 2.96470e+03 2.93233e+02 -9.18685e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44236e+03 1.29381e+04 7.40518e+04 -6.21217e+05 1.83924e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22636e+05 9.92731e+04 -4.23363e+05 -4.19460e+05 2.96752e+02 Pressure (bar) Constr. rmsd -9.99885e+01 0.00000e+00 Step Time 370000 740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72551e+03 4.45563e+03 2.79342e+03 2.79680e+02 -8.99971e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42665e+03 1.31426e+04 7.62563e+04 -6.23447e+05 1.78727e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22480e+05 9.99751e+04 -4.22505e+05 -4.19384e+05 2.98850e+02 Pressure (bar) Constr. rmsd 1.77273e+02 0.00000e+00 Step Time 375000 750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72834e+03 4.60290e+03 2.98011e+03 2.72788e+02 -8.76394e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41767e+03 1.29117e+04 7.45507e+04 -6.21363e+05 1.87119e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21904e+05 9.96702e+04 -4.22234e+05 -4.19448e+05 2.97939e+02 Pressure (bar) Constr. rmsd -1.48924e+01 0.00000e+00 Step Time 380000 760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79037e+03 4.36315e+03 2.81002e+03 2.80408e+02 -8.75240e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40351e+03 1.30121e+04 7.33541e+04 -6.21690e+05 1.76815e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23783e+05 1.00078e+05 -4.23705e+05 -4.18912e+05 2.99158e+02 Pressure (bar) Constr. rmsd -1.94087e+02 0.00000e+00 Step Time 385000 770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59786e+03 4.39842e+03 2.85709e+03 2.83750e+02 -9.18313e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41368e+03 1.29293e+04 7.51046e+04 -6.22758e+05 1.85699e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23235e+05 9.94797e+04 -4.23755e+05 -4.18950e+05 2.97369e+02 Pressure (bar) Constr. rmsd 1.03034e+02 0.00000e+00 Step Time 390000 780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60047e+03 4.35005e+03 2.78352e+03 2.57140e+02 -8.71245e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44304e+03 1.32233e+04 7.50982e+04 -6.23905e+05 1.82322e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24197e+05 9.99019e+04 -4.24295e+05 -4.18975e+05 2.98631e+02 Pressure (bar) Constr. rmsd 2.25185e+01 0.00000e+00 Step Time 395000 790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76864e+03 4.37367e+03 2.78100e+03 2.76203e+02 -9.36161e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47343e+03 1.28906e+04 7.50963e+04 -6.22082e+05 1.86663e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22491e+05 9.96536e+04 -4.22838e+05 -4.18793e+05 2.97889e+02 Pressure (bar) Constr. rmsd 1.45160e+02 0.00000e+00 Step Time 400000 800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59876e+03 4.36960e+03 2.78116e+03 2.73428e+02 -9.16534e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40909e+03 1.30083e+04 7.52432e+04 -6.21935e+05 1.80905e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22359e+05 1.00360e+05 -4.21998e+05 -4.19314e+05 3.00002e+02 Pressure (bar) Constr. rmsd 4.47628e+01 0.00000e+00 Step Time 405000 810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55452e+03 4.39065e+03 2.86110e+03 2.88728e+02 -8.58015e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.53895e+03 1.31083e+04 7.37780e+04 -6.20524e+05 1.83566e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22026e+05 9.98397e+04 -4.22186e+05 -4.18980e+05 2.98446e+02 Pressure (bar) Constr. rmsd -3.59070e+01 0.00000e+00 Step Time 410000 820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55362e+03 4.45743e+03 2.95257e+03 2.82799e+02 -8.76151e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44726e+03 1.31712e+04 7.48199e+04 -6.22073e+05 1.91177e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22353e+05 9.98576e+04 -4.22495e+05 -4.18824e+05 2.98499e+02 Pressure (bar) Constr. rmsd 5.83220e+01 0.00000e+00 Step Time 415000 830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65056e+03 4.43384e+03 2.82812e+03 2.63790e+02 -8.56837e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42293e+03 1.30264e+04 7.49517e+04 -6.22772e+05 1.83372e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23218e+05 9.96738e+04 -4.23544e+05 -4.18776e+05 2.97950e+02 Pressure (bar) Constr. rmsd -3.47638e+01 0.00000e+00 Step Time 420000 840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65833e+03 4.57405e+03 2.83791e+03 2.54698e+02 -8.87846e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44756e+03 1.29165e+04 7.51286e+04 -6.22892e+05 1.77173e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23190e+05 1.00844e+05 -4.22346e+05 -4.18420e+05 3.01446e+02 Pressure (bar) Constr. rmsd 1.79057e+02 0.00000e+00 Step Time 425000 850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66739e+03 4.34738e+03 2.78756e+03 3.00558e+02 -9.02973e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39460e+03 1.30912e+04 7.52544e+04 -6.22632e+05 1.89342e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22799e+05 9.89741e+04 -4.23825e+05 -4.18471e+05 2.95858e+02 Pressure (bar) Constr. rmsd 2.71406e+01 0.00000e+00 Step Time 430000 860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62651e+03 4.30965e+03 2.82679e+03 3.22318e+02 -8.66983e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43412e+03 1.31314e+04 7.36102e+04 -6.20884e+05 1.85999e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22630e+05 9.96421e+04 -4.22988e+05 -4.18686e+05 2.97855e+02 Pressure (bar) Constr. rmsd -1.55110e+02 0.00000e+00 Step Time 435000 870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83734e+03 4.26117e+03 2.87449e+03 2.56267e+02 -8.61470e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39587e+03 1.30815e+04 7.54191e+04 -6.23274e+05 1.79815e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23212e+05 1.00767e+05 -4.22444e+05 -4.18231e+05 3.01219e+02 Pressure (bar) Constr. rmsd 3.75066e+01 0.00000e+00 Step Time 440000 880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63766e+03 4.47783e+03 2.91767e+03 2.87213e+02 -8.76192e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36103e+03 1.29165e+04 7.49139e+04 -6.21918e+05 1.90465e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22377e+05 9.93695e+04 -4.23008e+05 -4.18363e+05 2.97040e+02 Pressure (bar) Constr. rmsd 1.28972e+01 0.00000e+00 Step Time 445000 890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75046e+03 4.33020e+03 2.73699e+03 2.62239e+02 -8.78844e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48658e+03 1.31167e+04 7.35379e+04 -6.20180e+05 1.84458e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21993e+05 1.00556e+05 -4.21437e+05 -4.18500e+05 3.00586e+02 Pressure (bar) Constr. rmsd -8.76120e+01 0.00000e+00 Step Time 450000 900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52387e+03 4.26368e+03 2.83016e+03 2.64339e+02 -9.34845e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51835e+03 1.29679e+04 7.61249e+04 -6.23206e+05 1.87563e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22772e+05 9.96101e+04 -4.23161e+05 -4.18658e+05 2.97759e+02 Pressure (bar) Constr. rmsd 2.75877e+02 0.00000e+00 Step Time 455000 910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58935e+03 4.48327e+03 2.85414e+03 2.76913e+02 -8.94457e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47536e+03 1.31990e+04 7.51642e+04 -6.22397e+05 1.79621e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22453e+05 9.93774e+04 -4.23076e+05 -4.18367e+05 2.97064e+02 Pressure (bar) Constr. rmsd 1.13684e+02 0.00000e+00 Step Time 460000 920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53081e+03 4.35920e+03 2.85147e+03 2.99509e+02 -9.16029e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46368e+03 1.33096e+04 7.53405e+04 -6.22872e+05 1.86002e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22773e+05 1.00552e+05 -4.22222e+05 -4.18103e+05 3.00574e+02 Pressure (bar) Constr. rmsd 1.69799e+02 0.00000e+00 Step Time 465000 930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66526e+03 4.26987e+03 2.85078e+03 2.86271e+02 -9.16218e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46111e+03 1.28851e+04 7.45990e+04 -6.20452e+05 1.80780e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21543e+05 1.00194e+05 -4.21348e+05 -4.18308e+05 2.99505e+02 Pressure (bar) Constr. rmsd 9.94111e+01 0.00000e+00 Step Time 470000 940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55379e+03 4.56083e+03 2.95569e+03 2.83353e+02 -8.56701e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38951e+03 1.30594e+04 7.41944e+04 -6.21631e+05 1.87644e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22614e+05 9.92453e+04 -4.23369e+05 -4.18122e+05 2.96669e+02 Pressure (bar) Constr. rmsd -5.43669e+01 0.00000e+00 Step Time 475000 950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64719e+03 4.40625e+03 2.77191e+03 2.46566e+02 -8.65894e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39500e+03 1.30887e+04 7.42453e+04 -6.21420e+05 1.81250e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22673e+05 9.97741e+04 -4.22899e+05 -4.17804e+05 2.98249e+02 Pressure (bar) Constr. rmsd 3.27301e+00 0.00000e+00 Step Time 480000 960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60429e+03 4.40404e+03 2.86525e+03 2.96687e+02 -9.01233e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43567e+03 1.30520e+04 7.39859e+04 -6.20222e+05 1.91619e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21563e+05 9.93752e+04 -4.22187e+05 -4.18172e+05 2.97057e+02 Pressure (bar) Constr. rmsd -2.71930e+00 0.00000e+00 Step Time 485000 970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61504e+03 4.34304e+03 2.88405e+03 2.90484e+02 -9.21780e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44926e+03 1.31010e+04 7.47583e+04 -6.22673e+05 1.80666e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23347e+05 1.00563e+05 -4.22784e+05 -4.17770e+05 3.00607e+02 Pressure (bar) Constr. rmsd 6.31814e+01 0.00000e+00 Step Time 490000 980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71109e+03 4.27159e+03 2.91071e+03 2.78894e+02 -9.10684e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38411e+03 1.32344e+04 7.63003e+04 -6.24261e+05 1.88071e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23199e+05 9.93864e+04 -4.23813e+05 -4.17879e+05 2.97090e+02 Pressure (bar) Constr. rmsd 1.79833e+02 0.00000e+00 Step Time 495000 990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74939e+03 4.27446e+03 2.80050e+03 3.12271e+02 -8.94602e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37654e+03 1.30767e+04 7.38975e+04 -6.21732e+05 1.83919e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23301e+05 9.96634e+04 -4.23637e+05 -4.17687e+05 2.97919e+02 Pressure (bar) Constr. rmsd -1.29192e+02 0.00000e+00 Step Time 500000 1000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68312e+03 4.32710e+03 2.91104e+03 2.52658e+02 -8.64559e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46057e+03 1.30752e+04 7.45309e+04 -6.22831e+05 1.90721e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23548e+05 9.97691e+04 -4.23779e+05 -4.17796e+05 2.98235e+02 Pressure (bar) Constr. rmsd -9.05078e+01 0.00000e+00 Step Time 505000 1010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63886e+03 4.42637e+03 2.82496e+03 2.73142e+02 -8.97630e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42716e+03 1.32335e+04 7.35169e+04 -6.19824e+05 1.85081e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21530e+05 9.94106e+04 -4.22120e+05 -4.17840e+05 2.97163e+02 Pressure (bar) Constr. rmsd -8.44449e+01 0.00000e+00 Step Time 510000 1020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64478e+03 4.41914e+03 2.79123e+03 2.57454e+02 -8.78261e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38708e+03 1.31168e+04 7.52993e+04 -6.21193e+05 1.85171e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21304e+05 9.88817e+04 -4.22422e+05 -4.18097e+05 2.95582e+02 Pressure (bar) Constr. rmsd -2.75059e+01 0.00000e+00 Step Time 515000 1030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53042e+03 4.41329e+03 2.90512e+03 2.75094e+02 -8.73878e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47594e+03 1.32340e+04 7.60797e+04 -6.22515e+05 1.89454e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21581e+05 9.97544e+04 -4.21826e+05 -4.17806e+05 2.98191e+02 Pressure (bar) Constr. rmsd 2.54189e+02 0.00000e+00 Step Time 520000 1040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64785e+03 4.45837e+03 2.86643e+03 2.55423e+02 -8.93477e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42710e+03 1.30677e+04 7.50478e+04 -6.23077e+05 1.75470e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23445e+05 9.98032e+04 -4.23642e+05 -4.17404e+05 2.98337e+02 Pressure (bar) Constr. rmsd 6.04278e-01 0.00000e+00 Step Time 525000 1050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69695e+03 4.50382e+03 2.75015e+03 2.71951e+02 -8.60419e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46296e+03 1.31962e+04 7.49181e+04 -6.22930e+05 1.88334e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23107e+05 9.92966e+04 -4.23810e+05 -4.17625e+05 2.96822e+02 Pressure (bar) Constr. rmsd 2.40810e+01 0.00000e+00 Step Time 530000 1060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67862e+03 4.56039e+03 2.86073e+03 2.95310e+02 -8.40858e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43962e+03 1.29588e+04 7.31761e+04 -6.20234e+05 1.86483e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22241e+05 9.97098e+04 -4.22531e+05 -4.17367e+05 2.98057e+02 Pressure (bar) Constr. rmsd -2.02675e+02 0.00000e+00 Step Time 535000 1070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73499e+03 4.43412e+03 2.91147e+03 2.90122e+02 -9.49143e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37385e+03 1.29652e+04 7.42187e+04 -6.22345e+05 1.83978e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23526e+05 9.92986e+04 -4.24228e+05 -4.17188e+05 2.96828e+02 Pressure (bar) Constr. rmsd -7.77339e+01 0.00000e+00 Step Time 540000 1080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62910e+03 4.41650e+03 2.90919e+03 3.10759e+02 -9.24394e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38597e+03 1.30069e+04 7.42833e+04 -6.20836e+05 1.81525e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22004e+05 9.96215e+04 -4.22382e+05 -4.17379e+05 2.97793e+02 Pressure (bar) Constr. rmsd -9.29445e+01 0.00000e+00 Step Time 545000 1090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63678e+03 4.37506e+03 2.80772e+03 2.55994e+02 -8.89096e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42442e+03 1.29758e+04 7.37759e+04 -6.21518e+05 1.81996e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23336e+05 1.00589e+05 -4.22747e+05 -4.17417e+05 3.00686e+02 Pressure (bar) Constr. rmsd -1.86039e+02 0.00000e+00 Step Time 550000 1100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63745e+03 4.46455e+03 2.81628e+03 2.39718e+02 -9.10351e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40283e+03 1.30157e+04 7.30930e+04 -6.20131e+05 1.91927e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22452e+05 9.88696e+04 -4.23583e+05 -4.17001e+05 2.95546e+02 Pressure (bar) Constr. rmsd -1.90391e+02 0.00000e+00 Step Time 555000 1110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57261e+03 4.41461e+03 2.88328e+03 2.97013e+02 -9.30792e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40308e+03 1.31574e+04 7.39190e+04 -6.21557e+05 1.82919e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23012e+05 9.91542e+04 -4.23858e+05 -4.17298e+05 2.96396e+02 Pressure (bar) Constr. rmsd -1.65932e+02 0.00000e+00 Step Time 560000 1120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56833e+03 4.54409e+03 2.84085e+03 2.45714e+02 -8.60680e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41376e+03 1.32157e+04 7.59166e+04 -6.22744e+05 1.87659e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21983e+05 1.00137e+05 -4.21846e+05 -4.17360e+05 2.99333e+02 Pressure (bar) Constr. rmsd 1.41725e+02 0.00000e+00 Step Time 565000 1130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65950e+03 4.51622e+03 2.83059e+03 2.83424e+02 -8.83754e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38584e+03 1.29687e+04 7.39170e+04 -6.20252e+05 1.89661e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21678e+05 1.00057e+05 -4.21621e+05 -4.17081e+05 2.99094e+02 Pressure (bar) Constr. rmsd -7.11888e+01 0.00000e+00 Step Time 570000 1140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57146e+03 4.27639e+03 2.78178e+03 2.88526e+02 -8.89763e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46842e+03 1.31734e+04 7.48890e+04 -6.22641e+05 1.88414e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23198e+05 1.00508e+05 -4.22690e+05 -4.16916e+05 3.00444e+02 Pressure (bar) Constr. rmsd 3.87904e+01 0.00000e+00 Step Time 575000 1150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57375e+03 4.40534e+03 2.88502e+03 2.85799e+02 -8.74012e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45057e+03 1.31784e+04 7.37293e+04 -6.20516e+05 1.92177e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21960e+05 9.96490e+04 -4.22311e+05 -4.16670e+05 2.97875e+02 Pressure (bar) Constr. rmsd -4.31699e+01 0.00000e+00 Step Time 580000 1160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58198e+03 4.46549e+03 2.77844e+03 2.94306e+02 -8.98688e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46803e+03 1.28957e+04 7.56215e+04 -6.22826e+05 1.92025e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22699e+05 9.88521e+04 -4.23847e+05 -4.16524e+05 2.95493e+02 Pressure (bar) Constr. rmsd 1.41966e+02 0.00000e+00 Step Time 585000 1170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73624e+03 4.47374e+03 2.83540e+03 2.66067e+02 -8.53134e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43603e+03 1.31098e+04 7.54058e+04 -6.23019e+05 1.80390e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22806e+05 9.94981e+04 -4.23307e+05 -4.16346e+05 2.97425e+02 Pressure (bar) Constr. rmsd 1.47844e+02 0.00000e+00 Step Time 590000 1180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61823e+03 4.37996e+03 2.84829e+03 2.69506e+02 -9.04804e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39234e+03 1.30840e+04 7.49444e+04 -6.23060e+05 1.90093e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23528e+05 9.97083e+04 -4.23819e+05 -4.16601e+05 2.98053e+02 Pressure (bar) Constr. rmsd -6.36523e+01 0.00000e+00 Step Time 595000 1190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56676e+03 4.33855e+03 2.90436e+03 2.70160e+02 -8.63411e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45248e+03 1.30729e+04 7.53345e+04 -6.22933e+05 1.87104e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22986e+05 9.95588e+04 -4.23427e+05 -4.16580e+05 2.97606e+02 Pressure (bar) Constr. rmsd 7.05023e+01 0.00000e+00 Step Time 600000 1200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65783e+03 4.42493e+03 2.81498e+03 3.00001e+02 -9.21051e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45091e+03 1.29900e+04 7.42459e+04 -6.19934e+05 1.88067e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21089e+05 9.98613e+04 -4.21228e+05 -4.16868e+05 2.98510e+02 Pressure (bar) Constr. rmsd -3.70142e+01 0.00000e+00 Step Time 605000 1210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68381e+03 4.21968e+03 2.82502e+03 2.88106e+02 -9.28991e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39142e+03 1.31560e+04 7.45561e+04 -6.21505e+05 1.79475e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22519e+05 1.00229e+05 -4.22290e+05 -4.16431e+05 2.99608e+02 Pressure (bar) Constr. rmsd -8.93956e+01 0.00000e+00 Step Time 610000 1220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63857e+03 4.40456e+03 2.77743e+03 3.39330e+02 -8.94358e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41965e+03 1.29533e+04 7.50675e+04 -6.22114e+05 1.86050e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22547e+05 9.96519e+04 -4.22895e+05 -4.16269e+05 2.97884e+02 Pressure (bar) Constr. rmsd 1.02012e+02 0.00000e+00 Step Time 615000 1230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60545e+03 4.22021e+03 2.83316e+03 2.99767e+02 -9.09348e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39845e+03 1.28784e+04 7.43492e+04 -6.21226e+05 1.88942e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22662e+05 1.00026e+05 -4.22636e+05 -4.16292e+05 2.99003e+02 Pressure (bar) Constr. rmsd -1.02717e+02 0.00000e+00 Step Time 620000 1240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66045e+03 4.37863e+03 2.81587e+03 2.66778e+02 -8.49559e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45356e+03 1.30290e+04 7.36980e+04 -6.19280e+05 1.87331e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.20954e+05 9.95321e+04 -4.21422e+05 -4.16412e+05 2.97526e+02 Pressure (bar) Constr. rmsd -3.81778e+01 0.00000e+00 Step Time 625000 1250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73613e+03 4.36241e+03 2.86055e+03 2.93961e+02 -8.69776e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51490e+03 1.29206e+04 7.48108e+04 -6.21515e+05 1.89369e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21992e+05 9.98828e+04 -4.22109e+05 -4.16008e+05 2.98574e+02 Pressure (bar) Constr. rmsd 1.69105e+02 0.00000e+00 Step Time 630000 1260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60740e+03 4.50055e+03 2.91226e+03 2.69023e+02 -8.78177e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39405e+03 1.30843e+04 7.44174e+04 -6.21670e+05 1.88951e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22474e+05 1.00202e+05 -4.22272e+05 -4.16366e+05 2.99528e+02 Pressure (bar) Constr. rmsd -1.40161e+02 0.00000e+00 Step Time 635000 1270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63425e+03 4.42268e+03 2.83682e+03 2.92444e+02 -9.19552e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45070e+03 1.30868e+04 7.49440e+04 -6.22237e+05 1.82225e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22666e+05 9.91340e+04 -4.23532e+05 -4.16069e+05 2.96336e+02 Pressure (bar) Constr. rmsd -4.20108e+00 0.00000e+00 Step Time 640000 1280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61361e+03 4.45504e+03 2.88180e+03 3.12659e+02 -8.97036e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33631e+03 1.28946e+04 7.51433e+04 -6.21759e+05 1.87433e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22144e+05 9.89913e+04 -4.23153e+05 -4.15793e+05 2.95909e+02 Pressure (bar) Constr. rmsd 2.53674e+01 0.00000e+00 Step Time 645000 1290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69417e+03 4.47545e+03 2.83941e+03 3.24011e+02 -8.79973e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44608e+03 1.29677e+04 7.38177e+04 -6.20438e+05 1.79832e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21955e+05 1.00110e+05 -4.21845e+05 -4.15933e+05 2.99253e+02 Pressure (bar) Constr. rmsd -7.27201e+01 0.00000e+00 Step Time 650000 1300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65481e+03 4.54131e+03 2.87525e+03 3.19484e+02 -8.79071e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46756e+03 1.27553e+04 7.42455e+04 -6.20693e+05 1.86519e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21847e+05 9.90823e+04 -4.22765e+05 -4.15993e+05 2.96182e+02 Pressure (bar) Constr. rmsd -3.46369e+01 0.00000e+00 Step Time 655000 1310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77012e+03 4.46157e+03 2.86286e+03 2.97654e+02 -8.67898e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44048e+03 1.29297e+04 7.41713e+04 -6.22097e+05 1.77917e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23252e+05 1.00559e+05 -4.22693e+05 -4.15707e+05 3.00596e+02 Pressure (bar) Constr. rmsd -4.67110e+01 0.00000e+00 Step Time 660000 1320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49297e+03 4.32752e+03 2.90372e+03 2.72213e+02 -9.06598e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45525e+03 1.29887e+04 7.46636e+04 -6.21760e+05 1.92569e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22637e+05 1.00120e+05 -4.22518e+05 -4.15847e+05 2.99282e+02 Pressure (bar) Constr. rmsd 6.36231e+01 0.00000e+00 Step Time 665000 1330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73285e+03 4.23254e+03 2.93333e+03 2.50080e+02 -8.87132e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45848e+03 1.30832e+04 7.48634e+04 -6.22061e+05 1.84194e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22553e+05 9.89940e+04 -4.23559e+05 -4.15652e+05 2.95918e+02 Pressure (bar) Constr. rmsd 6.33006e+01 0.00000e+00 Step Time 670000 1340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61586e+03 4.54009e+03 2.83536e+03 2.84136e+02 -8.88051e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41305e+03 1.28111e+04 7.51902e+04 -6.22429e+05 1.87145e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22755e+05 9.94511e+04 -4.23304e+05 -4.15334e+05 2.97284e+02 Pressure (bar) Constr. rmsd 1.22990e+02 0.00000e+00 Step Time 675000 1350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59270e+03 4.54024e+03 2.84746e+03 2.93113e+02 -8.77478e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40293e+03 1.27551e+04 7.53416e+04 -6.22361e+05 1.88890e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22576e+05 9.99476e+04 -4.22629e+05 -4.15443e+05 2.98768e+02 Pressure (bar) Constr. rmsd 2.53473e+01 0.00000e+00 Step Time 680000 1360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70159e+03 4.53984e+03 2.90493e+03 3.09999e+02 -9.33656e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38607e+03 1.28916e+04 7.50511e+04 -6.24099e+05 1.81064e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24436e+05 9.86771e+04 -4.25759e+05 -4.15136e+05 2.94970e+02 Pressure (bar) Constr. rmsd -1.37978e+01 0.00000e+00 Step Time 685000 1370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60081e+03 4.33209e+03 2.85589e+03 3.00792e+02 -8.64132e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45203e+03 1.31013e+04 7.39673e+04 -6.20466e+05 1.83557e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21885e+05 9.93378e+04 -4.22547e+05 -4.15204e+05 2.96945e+02 Pressure (bar) Constr. rmsd 9.12833e+01 0.00000e+00 Step Time 690000 1380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72305e+03 4.53440e+03 2.84191e+03 2.85837e+02 -8.59042e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42011e+03 1.28463e+04 7.44657e+04 -6.19973e+05 1.86470e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.20850e+05 9.99675e+04 -4.20883e+05 -4.15558e+05 2.98827e+02 Pressure (bar) Constr. rmsd -2.89335e+01 0.00000e+00 Step Time 695000 1390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60846e+03 4.40374e+03 2.85447e+03 2.86149e+02 -8.45824e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38253e+03 1.29358e+04 7.36988e+04 -6.21045e+05 1.92965e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22791e+05 9.88385e+04 -4.23952e+05 -4.15360e+05 2.95453e+02 Pressure (bar) Constr. rmsd -1.22612e+02 0.00000e+00 Step Time 700000 1400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83632e+03 4.31160e+03 2.79826e+03 3.05863e+02 -8.64970e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38329e+03 1.27146e+04 7.37136e+04 -6.21445e+05 1.82566e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23421e+05 1.00166e+05 -4.23254e+05 -4.15239e+05 2.99422e+02 Pressure (bar) Constr. rmsd -3.50461e+02 0.00000e+00 Step Time 705000 1410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65560e+03 4.27261e+03 2.91610e+03 2.77258e+02 -9.21076e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41038e+03 1.28289e+04 7.33985e+04 -6.20278e+05 1.89970e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22540e+05 9.94901e+04 -4.23050e+05 -4.15097e+05 2.97400e+02 Pressure (bar) Constr. rmsd -2.10657e+02 0.00000e+00 Step Time 710000 1420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69480e+03 4.54558e+03 2.80316e+03 3.43063e+02 -9.52177e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38754e+03 1.27953e+04 7.50198e+04 -6.21306e+05 1.86768e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21802e+05 9.99198e+04 -4.21882e+05 -4.15118e+05 2.98685e+02 Pressure (bar) Constr. rmsd 4.11750e+01 0.00000e+00 Step Time 715000 1430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67463e+03 4.57747e+03 2.83996e+03 2.77525e+02 -9.25214e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42269e+03 1.27414e+04 7.53342e+04 -6.22979e+05 1.82794e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23208e+05 1.00044e+05 -4.23164e+05 -4.15030e+05 2.99056e+02 Pressure (bar) Constr. rmsd 1.58025e+02 0.00000e+00 Step Time 720000 1440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66658e+03 4.37532e+03 2.84946e+03 3.28076e+02 -9.13846e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39644e+03 1.29875e+04 7.46910e+04 -6.22645e+05 1.87944e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23385e+05 9.91329e+04 -4.24252e+05 -4.15027e+05 2.96333e+02 Pressure (bar) Constr. rmsd -2.52009e+01 0.00000e+00 Step Time 725000 1450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66199e+03 4.42759e+03 2.75431e+03 2.66711e+02 -8.36028e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36679e+03 1.29176e+04 7.35992e+04 -6.20533e+05 1.79585e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22579e+05 9.93723e+04 -4.23206e+05 -4.14527e+05 2.97048e+02 Pressure (bar) Constr. rmsd -1.77594e+02 0.00000e+00 Step Time 730000 1460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70964e+03 4.26987e+03 2.99383e+03 2.95144e+02 -9.05370e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36951e+03 1.30035e+04 7.47538e+04 -6.22489e+05 1.90246e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23096e+05 1.00097e+05 -4.23000e+05 -4.14686e+05 2.99213e+02 Pressure (bar) Constr. rmsd -9.81041e+01 0.00000e+00 Step Time 735000 1470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72600e+03 4.28881e+03 2.79910e+03 3.07498e+02 -9.03431e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41758e+03 1.29245e+04 7.43290e+04 -6.20695e+05 1.85089e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21955e+05 1.00008e+05 -4.21947e+05 -4.14788e+05 2.98949e+02 Pressure (bar) Constr. rmsd -2.34844e+01 0.00000e+00 Step Time 740000 1480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69425e+03 4.23920e+03 2.79272e+03 2.92423e+02 -8.80306e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36108e+03 1.30165e+04 7.40841e+04 -6.21671e+05 1.83229e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23239e+05 9.97584e+04 -4.23480e+05 -4.14802e+05 2.98202e+02 Pressure (bar) Constr. rmsd -7.97719e+01 0.00000e+00 Step Time 745000 1490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59266e+03 4.54823e+03 2.80816e+03 2.47217e+02 -8.86478e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39428e+03 1.28422e+04 7.56411e+04 -6.24301e+05 1.86166e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24251e+05 9.97516e+04 -4.24500e+05 -4.14468e+05 2.98182e+02 Pressure (bar) Constr. rmsd 1.58094e+02 0.00000e+00 Step Time 750000 1500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64101e+03 4.34567e+03 2.70317e+03 2.11197e+02 -8.69706e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46024e+03 1.30235e+04 7.51345e+04 -6.22162e+05 1.89347e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22619e+05 1.00137e+05 -4.22482e+05 -4.14677e+05 2.99336e+02 Pressure (bar) Constr. rmsd 1.26585e+02 0.00000e+00 Step Time 755000 1510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83153e+03 4.32256e+03 2.83072e+03 2.86421e+02 -8.96009e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41011e+03 1.30335e+04 7.43195e+04 -6.21792e+05 1.91835e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22735e+05 9.88383e+04 -4.23897e+05 -4.14287e+05 2.95452e+02 Pressure (bar) Constr. rmsd -1.59712e+01 0.00000e+00 Step Time 760000 1520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56972e+03 4.42565e+03 2.87564e+03 2.78142e+02 -9.04617e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47753e+03 1.28592e+04 7.45726e+04 -6.22532e+05 1.87081e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23507e+05 9.97186e+04 -4.23789e+05 -4.14503e+05 2.98084e+02 Pressure (bar) Constr. rmsd 3.91430e+01 0.00000e+00 Step Time 765000 1530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77392e+03 4.73184e+03 2.83935e+03 3.03964e+02 -8.97234e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39671e+03 1.28138e+04 7.36293e+04 -6.20601e+05 1.80143e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22208e+05 9.95409e+04 -4.22667e+05 -4.14540e+05 2.97552e+02 Pressure (bar) Constr. rmsd -2.30745e+02 0.00000e+00 Step Time 770000 1540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75441e+03 4.34057e+03 2.69937e+03 2.66775e+02 -8.80608e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42516e+03 1.28897e+04 7.34150e+04 -6.20237e+05 1.84035e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22486e+05 9.97890e+04 -4.22697e+05 -4.14394e+05 2.98294e+02 Pressure (bar) Constr. rmsd -1.84587e+02 0.00000e+00 Step Time 775000 1550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72446e+03 4.36540e+03 2.90288e+03 2.79074e+02 -8.88898e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44865e+03 1.29950e+04 7.56694e+04 -6.23493e+05 1.87885e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23118e+05 9.98485e+04 -4.23270e+05 -4.14374e+05 2.98472e+02 Pressure (bar) Constr. rmsd 1.31216e+02 0.00000e+00 Step Time 780000 1560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67560e+03 4.55222e+03 2.82971e+03 2.42147e+02 -9.06952e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34251e+03 1.29338e+04 7.48587e+04 -6.22932e+05 1.84701e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23557e+05 9.90759e+04 -4.24482e+05 -4.14037e+05 2.96162e+02 Pressure (bar) Constr. rmsd -4.77835e+01 0.00000e+00 Step Time 785000 1570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65008e+03 4.31624e+03 2.85157e+03 3.05864e+02 -9.05819e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49014e+03 1.29317e+04 7.47113e+04 -6.21967e+05 1.88805e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22728e+05 1.00591e+05 -4.22137e+05 -4.14244e+05 3.00693e+02 Pressure (bar) Constr. rmsd 1.12801e+02 0.00000e+00 Step Time 790000 1580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.44537e+03 4.41190e+03 2.94104e+03 2.45800e+02 -8.63814e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44500e+03 1.28341e+04 7.60738e+04 -6.23229e+05 1.83130e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22864e+05 9.96525e+04 -4.23212e+05 -4.13958e+05 2.97886e+02 Pressure (bar) Constr. rmsd 3.12526e+02 0.00000e+00 Step Time 795000 1590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68681e+03 4.46431e+03 2.82638e+03 2.81676e+02 -8.83401e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.32725e+03 1.29867e+04 7.45837e+04 -6.22390e+05 1.85783e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23259e+05 9.95096e+04 -4.23749e+05 -4.14091e+05 2.97459e+02 Pressure (bar) Constr. rmsd -8.46013e+01 0.00000e+00 Step Time 800000 1600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68476e+03 4.51236e+03 2.87457e+03 2.83486e+02 -8.88067e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42670e+03 1.28709e+04 7.54862e+04 -6.22994e+05 1.85143e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22891e+05 1.00070e+05 -4.22821e+05 -4.14016e+05 2.99134e+02 Pressure (bar) Constr. rmsd 8.44166e+01 0.00000e+00 Step Time 805000 1610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73889e+03 4.40309e+03 2.81595e+03 3.24047e+02 -8.52304e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41189e+03 1.28891e+04 7.40067e+04 -6.21989e+05 1.84118e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23411e+05 9.91218e+04 -4.24289e+05 -4.13871e+05 2.96299e+02 Pressure (bar) Constr. rmsd -1.87256e+02 0.00000e+00 Step Time 810000 1620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71456e+03 4.42262e+03 2.94786e+03 3.11684e+02 -8.43380e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40047e+03 1.30543e+04 7.37968e+04 -6.21702e+05 1.83914e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23058e+05 1.00250e+05 -4.22808e+05 -4.13633e+05 2.99671e+02 Pressure (bar) Constr. rmsd -1.62883e+02 0.00000e+00 Step Time 815000 1630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64139e+03 4.56270e+03 2.75299e+03 2.91834e+02 -8.61778e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38068e+03 1.29077e+04 7.62038e+04 -6.24478e+05 1.84453e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23754e+05 9.99114e+04 -4.23842e+05 -4.13350e+05 2.98660e+02 Pressure (bar) Constr. rmsd 1.50254e+02 0.00000e+00 Step Time 820000 1640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68686e+03 4.35768e+03 2.90717e+03 3.15009e+02 -9.11484e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41465e+03 1.29587e+04 7.56462e+04 -6.23210e+05 1.83211e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23003e+05 9.96599e+04 -4.23343e+05 -4.13776e+05 2.97908e+02 Pressure (bar) Constr. rmsd 9.34848e+00 0.00000e+00 Step Time 825000 1650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57313e+03 4.37306e+03 2.80612e+03 2.90826e+02 -8.45086e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39458e+03 1.30232e+04 7.51521e+04 -6.22183e+05 1.92602e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22489e+05 9.91358e+04 -4.23354e+05 -4.13787e+05 2.96341e+02 Pressure (bar) Constr. rmsd -3.55811e+01 0.00000e+00 Step Time 830000 1660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65162e+03 4.25661e+03 2.81255e+03 2.86159e+02 -8.64845e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43384e+03 1.29808e+04 7.39847e+04 -6.20215e+05 1.83152e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21842e+05 9.96134e+04 -4.22228e+05 -4.13474e+05 2.97769e+02 Pressure (bar) Constr. rmsd 2.46390e+01 0.00000e+00 Step Time 835000 1670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71189e+03 4.26421e+03 2.80998e+03 2.64421e+02 -8.98432e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42782e+03 1.30009e+04 7.39832e+04 -6.21459e+05 1.88961e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23005e+05 9.99065e+04 -4.23099e+05 -4.13548e+05 2.98645e+02 Pressure (bar) Constr. rmsd -1.29682e+02 0.00000e+00 Step Time 840000 1680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58980e+03 4.35433e+03 2.90306e+03 2.83267e+02 -8.58976e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43148e+03 1.28124e+04 7.39037e+04 -6.19475e+05 1.84984e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21206e+05 9.96450e+04 -4.21561e+05 -4.13264e+05 2.97863e+02 Pressure (bar) Constr. rmsd -6.74728e-01 0.00000e+00 Step Time 845000 1690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76128e+03 4.46636e+03 2.87279e+03 2.76343e+02 -8.43680e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33694e+03 1.28838e+04 7.48783e+04 -6.21791e+05 1.85556e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22303e+05 9.91909e+04 -4.23112e+05 -4.13254e+05 2.96506e+02 Pressure (bar) Constr. rmsd -1.34663e+02 0.00000e+00 Step Time 850000 1700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59987e+03 4.42549e+03 2.78448e+03 2.80908e+02 -8.34343e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41480e+03 1.29139e+04 7.47432e+04 -6.21866e+05 1.84512e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22692e+05 9.94592e+04 -4.23233e+05 -4.13082e+05 2.97308e+02 Pressure (bar) Constr. rmsd 1.28302e+02 0.00000e+00 Step Time 855000 1710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73979e+03 4.45310e+03 2.73590e+03 2.88831e+02 -8.35264e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38463e+03 1.26819e+04 7.32164e+04 -6.20572e+05 1.89553e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23011e+05 9.92152e+04 -4.23796e+05 -4.13325e+05 2.96579e+02 Pressure (bar) Constr. rmsd -2.03007e+02 0.00000e+00 Step Time 860000 1720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71973e+03 4.24620e+03 2.72434e+03 2.91156e+02 -8.44502e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43666e+03 1.29069e+04 7.61673e+04 -6.22474e+05 1.93976e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21886e+05 9.90394e+04 -4.22847e+05 -4.13393e+05 2.96053e+02 Pressure (bar) Constr. rmsd 2.24591e+02 0.00000e+00 Step Time 865000 1730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70489e+03 4.48904e+03 2.82704e+03 2.64814e+02 -8.72937e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37364e+03 1.27150e+04 7.43716e+04 -6.20786e+05 1.84980e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22063e+05 9.94818e+04 -4.22581e+05 -4.13209e+05 2.97376e+02 Pressure (bar) Constr. rmsd -3.33200e+01 0.00000e+00 Step Time 870000 1740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64537e+03 4.65307e+03 2.78091e+03 2.81689e+02 -8.24079e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41069e+03 1.29398e+04 7.48803e+04 -6.21866e+05 1.90828e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22190e+05 9.89722e+04 -4.23218e+05 -4.13162e+05 2.95852e+02 Pressure (bar) Constr. rmsd 3.20280e+01 0.00000e+00 Step Time 875000 1750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55764e+03 4.35100e+03 2.79054e+03 2.60136e+02 -8.47471e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48913e+03 1.32121e+04 7.43125e+04 -6.21139e+05 1.94043e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22073e+05 9.91057e+04 -4.22968e+05 -4.12848e+05 2.96251e+02 Pressure (bar) Constr. rmsd 8.07685e+01 0.00000e+00 Step Time 880000 1760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71652e+03 4.40653e+03 2.88372e+03 2.47874e+02 -8.99779e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44965e+03 1.29362e+04 7.47245e+04 -6.22054e+05 1.89872e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22690e+05 9.93018e+04 -4.23389e+05 -4.12748e+05 2.96838e+02 Pressure (bar) Constr. rmsd 4.72476e+01 0.00000e+00 Step Time 885000 1770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72930e+03 4.44817e+03 2.88737e+03 2.53370e+02 -8.25185e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37571e+03 1.28825e+04 7.41465e+04 -6.21662e+05 1.89552e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22869e+05 9.94732e+04 -4.23396e+05 -4.12730e+05 2.97350e+02 Pressure (bar) Constr. rmsd -9.52321e+01 0.00000e+00 Step Time 890000 1780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76075e+03 4.46315e+03 2.82345e+03 2.48540e+02 -8.55357e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41426e+03 1.28771e+04 7.45481e+04 -6.21965e+05 1.98558e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22699e+05 9.99795e+04 -4.22720e+05 -4.12718e+05 2.98863e+02 Pressure (bar) Constr. rmsd -8.02962e+01 0.00000e+00 Step Time 895000 1790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64627e+03 4.45742e+03 2.87222e+03 2.60678e+02 -8.87757e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47399e+03 1.31945e+04 7.53244e+04 -6.24407e+05 1.88896e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24176e+05 9.94184e+04 -4.24758e+05 -4.12643e+05 2.97186e+02 Pressure (bar) Constr. rmsd 4.87257e+01 0.00000e+00 Step Time 900000 1800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56527e+03 4.50849e+03 2.82730e+03 3.10509e+02 -8.74587e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39560e+03 1.28092e+04 7.56282e+04 -6.23456e+05 1.82841e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23458e+05 9.92053e+04 -4.24252e+05 -4.12721e+05 2.96549e+02 Pressure (bar) Constr. rmsd 1.18172e+02 0.00000e+00 Step Time 905000 1810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53198e+03 4.44211e+03 2.80962e+03 2.59910e+02 -8.70082e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48008e+03 1.30369e+04 7.36795e+04 -6.22374e+05 1.80836e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24195e+05 9.96369e+04 -4.24559e+05 -4.12517e+05 2.97839e+02 Pressure (bar) Constr. rmsd -1.26297e+02 0.00000e+00 Step Time 910000 1820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74759e+03 4.34694e+03 2.83855e+03 3.15208e+02 -8.15780e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43733e+03 1.29725e+04 7.46624e+04 -6.22330e+05 1.88843e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22937e+05 9.91018e+04 -4.23835e+05 -4.12611e+05 2.96240e+02 Pressure (bar) Constr. rmsd -1.35254e+02 0.00000e+00 Step Time 915000 1830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66703e+03 4.45818e+03 2.86816e+03 2.67540e+02 -9.07520e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36684e+03 1.29967e+04 7.46681e+04 -6.21863e+05 1.94812e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22530e+05 9.95568e+04 -4.22973e+05 -4.12548e+05 2.97600e+02 Pressure (bar) Constr. rmsd -1.11877e+02 0.00000e+00 Step Time 920000 1840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69206e+03 4.31336e+03 2.86580e+03 3.19978e+02 -8.38822e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43928e+03 1.30752e+04 7.56340e+04 -6.24173e+05 1.89216e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23780e+05 1.00478e+05 -4.23301e+05 -4.12406e+05 3.00355e+02 Pressure (bar) Constr. rmsd 1.72929e+01 0.00000e+00 Step Time 925000 1850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71492e+03 4.56465e+03 2.87795e+03 2.92809e+02 -8.55436e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44411e+03 1.28192e+04 7.48936e+04 -6.21611e+05 1.86943e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21990e+05 9.93473e+04 -4.22643e+05 -4.12413e+05 2.96974e+02 Pressure (bar) Constr. rmsd 4.54660e+01 0.00000e+00 Step Time 930000 1860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70294e+03 4.44070e+03 2.89821e+03 2.84244e+02 -8.53097e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41304e+03 1.28943e+04 7.46362e+04 -6.21605e+05 1.80106e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22388e+05 9.94554e+04 -4.22932e+05 -4.12437e+05 2.97297e+02 Pressure (bar) Constr. rmsd -1.09152e+02 0.00000e+00 Step Time 935000 1870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65948e+03 4.46051e+03 2.87356e+03 2.85390e+02 -8.65128e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44837e+03 1.28694e+04 7.50823e+04 -6.23574e+05 1.79136e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23968e+05 9.88302e+04 -4.25138e+05 -4.11982e+05 2.95428e+02 Pressure (bar) Constr. rmsd 1.12033e+02 0.00000e+00 Step Time 940000 1880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59380e+03 4.35585e+03 2.84643e+03 2.81310e+02 -8.82687e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40480e+03 1.28960e+04 7.55307e+04 -6.23147e+05 1.92014e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23201e+05 1.00425e+05 -4.22776e+05 -4.11956e+05 3.00194e+02 Pressure (bar) Constr. rmsd 1.81330e+02 0.00000e+00 Step Time 945000 1890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62776e+03 4.24046e+03 2.84525e+03 2.54268e+02 -8.89695e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44136e+03 1.31178e+04 7.42008e+04 -6.20289e+05 1.86878e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21582e+05 9.92930e+04 -4.22289e+05 -4.11911e+05 2.96811e+02 Pressure (bar) Constr. rmsd 4.33751e+01 0.00000e+00 Step Time 950000 1900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72998e+03 4.27222e+03 2.94990e+03 2.72815e+02 -9.06574e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42835e+03 1.31134e+04 7.42532e+04 -6.21867e+05 1.84258e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22911e+05 1.00260e+05 -4.22651e+05 -4.12093e+05 2.99702e+02 Pressure (bar) Constr. rmsd -2.94658e+01 0.00000e+00 Step Time 955000 1910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68541e+03 4.45497e+03 2.86772e+03 2.85437e+02 -9.09534e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38136e+03 1.30389e+04 7.54845e+04 -6.23125e+05 1.81647e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23020e+05 1.00501e+05 -4.22519e+05 -4.11902e+05 3.00423e+02 Pressure (bar) Constr. rmsd 4.87989e+01 0.00000e+00 Step Time 960000 1920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67909e+03 4.52651e+03 2.90115e+03 2.69018e+02 -8.86817e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39121e+03 1.26030e+04 7.56495e+04 -6.23169e+05 1.96121e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23075e+05 9.86177e+04 -4.24457e+05 -4.12033e+05 2.94793e+02 Pressure (bar) Constr. rmsd -1.20644e+01 0.00000e+00 Step Time 965000 1930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79388e+03 4.39923e+03 2.87207e+03 3.19521e+02 -8.76955e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45790e+03 1.29792e+04 7.45419e+04 -6.21741e+05 1.87793e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22376e+05 1.00170e+05 -4.22206e+05 -4.12021e+05 2.99433e+02 Pressure (bar) Constr. rmsd -5.02046e+01 0.00000e+00 Step Time 970000 1940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61133e+03 4.32953e+03 2.95909e+03 2.85123e+02 -8.79095e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44255e+03 1.30439e+04 7.39991e+04 -6.21403e+05 1.85993e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22752e+05 1.00033e+05 -4.22719e+05 -4.11839e+05 2.99022e+02 Pressure (bar) Constr. rmsd -1.21664e+02 0.00000e+00 Step Time 975000 1950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68839e+03 4.48949e+03 2.90944e+03 2.87963e+02 -8.95610e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40871e+03 1.27231e+04 7.47570e+04 -6.21985e+05 1.89982e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22717e+05 1.00342e+05 -4.22374e+05 -4.11874e+05 2.99948e+02 Pressure (bar) Constr. rmsd 4.47390e+01 0.00000e+00 Step Time 980000 1960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65527e+03 4.67816e+03 2.82687e+03 2.84595e+02 -8.68844e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38015e+03 1.27542e+04 7.54009e+04 -6.22142e+05 1.87112e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22160e+05 9.92986e+04 -4.22861e+05 -4.11794e+05 2.96828e+02 Pressure (bar) Constr. rmsd 1.23020e+02 0.00000e+00 Step Time 985000 1970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69706e+03 4.43085e+03 2.85737e+03 2.79935e+02 -9.11094e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46158e+03 1.26891e+04 7.46457e+04 -6.20908e+05 1.88222e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21876e+05 9.90010e+04 -4.22875e+05 -4.11912e+05 2.95939e+02 Pressure (bar) Constr. rmsd 4.40090e+01 0.00000e+00 Step Time 990000 1980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65796e+03 4.46045e+03 2.83530e+03 3.58502e+02 -9.02168e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36158e+03 1.28050e+04 7.49754e+04 -6.21748e+05 1.90156e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22294e+05 9.88685e+04 -4.23426e+05 -4.11719e+05 2.95542e+02 Pressure (bar) Constr. rmsd 8.04974e+01 0.00000e+00 Step Time 995000 1990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49294e+03 4.38919e+03 2.82369e+03 2.84631e+02 -8.85182e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42801e+03 1.29052e+04 7.35185e+04 -6.20029e+05 1.90549e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22166e+05 1.00300e+05 -4.21867e+05 -4.11644e+05 2.99820e+02 Pressure (bar) Constr. rmsd -7.98199e+00 0.00000e+00 Step Time 1000000 2000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70851e+03 4.42265e+03 2.82730e+03 2.86056e+02 -9.17262e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42015e+03 1.29698e+04 7.44298e+04 -6.21047e+05 1.92129e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21979e+05 9.88386e+04 -4.23140e+05 -4.11608e+05 2.95453e+02 Pressure (bar) Constr. rmsd -8.32913e+01 0.00000e+00 Step Time 1005000 2010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60250e+03 4.46365e+03 2.81482e+03 2.81070e+02 -8.33522e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41779e+03 1.31236e+04 7.31904e+04 -6.19807e+05 1.86560e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21881e+05 9.94496e+04 -4.22432e+05 -4.11725e+05 2.97279e+02 Pressure (bar) Constr. rmsd -1.85293e+02 0.00000e+00 Step Time 1010000 2020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61100e+03 4.36243e+03 2.87241e+03 2.69242e+02 -9.25503e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42213e+03 1.32491e+04 7.44570e+04 -6.22398e+05 1.83938e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23240e+05 9.93314e+04 -4.23909e+05 -4.11195e+05 2.96926e+02 Pressure (bar) Constr. rmsd -6.02372e+01 0.00000e+00 Step Time 1015000 2030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64022e+03 4.54355e+03 2.86917e+03 2.94289e+02 -8.64466e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39283e+03 1.29317e+04 7.38845e+04 -6.22104e+05 1.84323e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23569e+05 9.97514e+04 -4.23818e+05 -4.11010e+05 2.98182e+02 Pressure (bar) Constr. rmsd -7.55661e+01 0.00000e+00 Step Time 1020000 2040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62729e+03 4.32835e+03 2.86228e+03 2.90908e+02 -9.00931e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43832e+03 1.30568e+04 7.41174e+04 -6.22183e+05 1.84708e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23516e+05 9.96857e+04 -4.23830e+05 -4.11251e+05 2.97985e+02 Pressure (bar) Constr. rmsd 1.23090e-01 0.00000e+00 Step Time 1025000 2050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59561e+03 4.31436e+03 2.77835e+03 3.19493e+02 -8.85287e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41575e+03 1.29034e+04 7.42422e+04 -6.21314e+05 1.85329e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22777e+05 1.00101e+05 -4.22677e+05 -4.10987e+05 2.99225e+02 Pressure (bar) Constr. rmsd 1.10297e+01 0.00000e+00 Step Time 1030000 2060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73649e+03 4.36032e+03 2.87941e+03 2.92332e+02 -9.40643e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45555e+03 1.28956e+04 7.37160e+04 -6.21919e+05 1.87060e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23653e+05 9.96767e+04 -4.23977e+05 -4.11067e+05 2.97958e+02 Pressure (bar) Constr. rmsd -1.38573e+02 0.00000e+00 Step Time 1035000 2070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60552e+03 4.27586e+03 2.86160e+03 3.00025e+02 -8.75690e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41833e+03 1.28896e+04 7.36386e+04 -6.20287e+05 1.82236e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22351e+05 9.99554e+04 -4.22396e+05 -4.10907e+05 2.98791e+02 Pressure (bar) Constr. rmsd -1.47967e+02 0.00000e+00 Step Time 1040000 2080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55480e+03 4.42127e+03 2.83427e+03 2.72497e+02 -8.71251e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48518e+03 1.30409e+04 7.52920e+04 -6.22606e+05 1.88231e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22694e+05 1.00326e+05 -4.22368e+05 -4.10938e+05 2.99898e+02 Pressure (bar) Constr. rmsd 2.23873e+02 0.00000e+00 Step Time 1045000 2090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66574e+03 4.49461e+03 2.78901e+03 2.65477e+02 -9.11859e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44703e+03 1.28564e+04 7.47295e+04 -6.20912e+05 1.88630e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21690e+05 9.97674e+04 -4.21922e+05 -4.10895e+05 2.98229e+02 Pressure (bar) Constr. rmsd 8.39978e+01 0.00000e+00 Step Time 1050000 2100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79074e+03 4.38049e+03 2.84768e+03 2.74562e+02 -8.67433e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45805e+03 1.28742e+04 7.46208e+04 -6.21322e+05 1.83137e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22112e+05 9.83014e+04 -4.23811e+05 -4.11029e+05 2.93847e+02 Pressure (bar) Constr. rmsd 6.10649e+01 0.00000e+00 Step Time 1055000 2110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66468e+03 4.56647e+03 2.79630e+03 2.83935e+02 -8.02568e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41332e+03 1.29209e+04 7.37398e+04 -6.20930e+05 1.84609e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22502e+05 9.96660e+04 -4.22836e+05 -4.10804e+05 2.97926e+02 Pressure (bar) Constr. rmsd -9.00271e+01 0.00000e+00 Step Time 1060000 2120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51987e+03 4.44253e+03 2.91942e+03 2.91606e+02 -8.68735e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40616e+03 1.29641e+04 7.34555e+04 -6.20427e+05 1.82454e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22472e+05 9.98357e+04 -4.22637e+05 -4.10743e+05 2.98434e+02 Pressure (bar) Constr. rmsd -9.03015e+01 0.00000e+00 Step Time 1065000 2130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73156e+03 4.43009e+03 2.80216e+03 2.97142e+02 -8.83760e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38315e+03 1.29501e+04 7.49719e+04 -6.21755e+05 1.85670e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22216e+05 9.95363e+04 -4.22679e+05 -4.11076e+05 2.97539e+02 Pressure (bar) Constr. rmsd -5.04979e+01 0.00000e+00 Step Time 1070000 2140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70275e+03 4.40107e+03 2.76202e+03 3.19523e+02 -8.90405e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39464e+03 1.27955e+04 7.50494e+04 -6.22050e+05 1.89268e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22623e+05 9.97344e+04 -4.22888e+05 -4.10719e+05 2.98131e+02 Pressure (bar) Constr. rmsd 3.26732e+01 0.00000e+00 Step Time 1075000 2150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58694e+03 4.43834e+03 2.84679e+03 2.64383e+02 -8.68165e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47264e+03 1.29323e+04 7.48332e+04 -6.21813e+05 1.86455e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22442e+05 9.87242e+04 -4.23718e+05 -4.10831e+05 2.95111e+02 Pressure (bar) Constr. rmsd 4.34105e+01 0.00000e+00 Step Time 1080000 2160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69439e+03 4.42817e+03 2.88518e+03 2.42553e+02 -8.50619e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41341e+03 1.30048e+04 7.54402e+04 -6.22684e+05 1.87702e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22549e+05 9.94980e+04 -4.23051e+05 -4.10451e+05 2.97424e+02 Pressure (bar) Constr. rmsd 1.20408e+02 0.00000e+00 Step Time 1085000 2170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64824e+03 4.59143e+03 2.84784e+03 2.57496e+02 -9.58847e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37204e+03 1.29287e+04 7.44118e+04 -6.21584e+05 1.87916e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22606e+05 9.94945e+04 -4.23112e+05 -4.10383e+05 2.97414e+02 Pressure (bar) Constr. rmsd 8.98249e+01 0.00000e+00 Step Time 1090000 2180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68111e+03 4.45233e+03 2.74253e+03 2.56807e+02 -8.62093e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37757e+03 1.30657e+04 7.48552e+04 -6.22743e+05 1.79428e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23380e+05 9.96561e+04 -4.23724e+05 -4.10188e+05 2.97897e+02 Pressure (bar) Constr. rmsd -1.70116e+02 0.00000e+00 Step Time 1095000 2190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67656e+03 4.52670e+03 2.86696e+03 2.97192e+02 -8.84311e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36553e+03 1.28527e+04 7.51959e+04 -6.22486e+05 1.90336e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22685e+05 1.00011e+05 -4.22674e+05 -4.10436e+05 2.98958e+02 Pressure (bar) Constr. rmsd -2.26208e+01 0.00000e+00 Step Time 1100000 2200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61098e+03 4.24639e+03 2.88274e+03 3.01601e+02 -8.90968e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38146e+03 1.29685e+04 7.44564e+04 -6.21537e+05 1.87871e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22701e+05 9.99380e+04 -4.22763e+05 -4.10506e+05 2.98739e+02 Pressure (bar) Constr. rmsd -1.65180e+02 0.00000e+00 Step Time 1105000 2210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56779e+03 4.39883e+03 2.77425e+03 2.78470e+02 -8.82797e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42138e+03 1.29691e+04 7.34862e+04 -6.20634e+05 1.93973e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22681e+05 9.93854e+04 -4.23295e+05 -4.10186e+05 2.97088e+02 Pressure (bar) Constr. rmsd -2.60686e+02 0.00000e+00 Step Time 1110000 2220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61192e+03 4.35674e+03 2.83143e+03 3.04024e+02 -8.38520e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43529e+03 1.28200e+04 7.35140e+04 -6.20367e+05 1.83474e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22498e+05 9.96327e+04 -4.22865e+05 -4.10080e+05 2.97827e+02 Pressure (bar) Constr. rmsd -8.27067e+01 0.00000e+00 Step Time 1115000 2230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69751e+03 4.17944e+03 2.79159e+03 2.78350e+02 -8.71616e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47878e+03 1.29208e+04 7.52194e+04 -6.22997e+05 1.88436e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23419e+05 9.89462e+04 -4.24472e+05 -4.09755e+05 2.95775e+02 Pressure (bar) Constr. rmsd 9.71832e+01 0.00000e+00 Step Time 1120000 2240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66149e+03 4.46087e+03 2.77310e+03 3.11722e+02 -8.80595e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43216e+03 1.28188e+04 7.43180e+04 -6.21447e+05 1.91565e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22636e+05 9.97964e+04 -4.22839e+05 -4.09959e+05 2.98316e+02 Pressure (bar) Constr. rmsd -2.97593e+01 0.00000e+00 Step Time 1125000 2250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54529e+03 4.58168e+03 2.85862e+03 2.90614e+02 -8.65344e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46211e+03 1.28601e+04 7.49666e+04 -6.21592e+05 1.83389e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22058e+05 9.93336e+04 -4.22724e+05 -4.09766e+05 2.96933e+02 Pressure (bar) Constr. rmsd 2.17971e+02 0.00000e+00 Step Time 1130000 2260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72839e+03 4.41009e+03 2.89684e+03 2.90436e+02 -8.70573e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38649e+03 1.28165e+04 7.38553e+04 -6.20284e+05 1.89194e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21879e+05 9.97752e+04 -4.22104e+05 -4.09972e+05 2.98253e+02 Pressure (bar) Constr. rmsd -1.02848e+02 0.00000e+00 Step Time 1135000 2270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64492e+03 4.41933e+03 2.80601e+03 2.55146e+02 -8.79662e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46982e+03 1.28349e+04 7.36713e+04 -6.20399e+05 1.85105e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22326e+05 1.00158e+05 -4.22167e+05 -4.09946e+05 2.99398e+02 Pressure (bar) Constr. rmsd -7.25618e+01 0.00000e+00 Step Time 1140000 2280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69059e+03 4.24666e+03 2.80602e+03 2.51542e+02 -8.42355e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34321e+03 1.28528e+04 7.40647e+04 -6.21766e+05 1.80818e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23545e+05 9.95334e+04 -4.24012e+05 -4.09648e+05 2.97530e+02 Pressure (bar) Constr. rmsd -1.82644e+02 0.00000e+00 Step Time 1145000 2290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79361e+03 4.40494e+03 2.83093e+03 3.30499e+02 -8.64221e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37078e+03 1.28055e+04 7.47018e+04 -6.21360e+05 1.91615e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22070e+05 9.89693e+04 -4.23101e+05 -4.09716e+05 2.95844e+02 Pressure (bar) Constr. rmsd -4.40340e+01 0.00000e+00 Step Time 1150000 2300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60923e+03 4.44642e+03 2.81308e+03 2.82873e+02 -8.83376e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47606e+03 1.29025e+04 7.47702e+04 -6.23089e+05 1.88551e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23787e+05 9.95902e+04 -4.24197e+05 -4.09391e+05 2.97700e+02 Pressure (bar) Constr. rmsd 1.33343e+02 0.00000e+00 Step Time 1155000 2310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62688e+03 4.45839e+03 2.84646e+03 2.82591e+02 -8.85427e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43211e+03 1.29000e+04 7.42056e+04 -6.21012e+05 1.86525e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22280e+05 1.00207e+05 -4.22073e+05 -4.09330e+05 2.99542e+02 Pressure (bar) Constr. rmsd 6.12465e+01 0.00000e+00 Step Time 1160000 2320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70112e+03 4.47408e+03 2.87483e+03 2.99584e+02 -9.21310e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37269e+03 1.28884e+04 7.51818e+04 -6.21880e+05 1.93818e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22071e+05 9.91841e+04 -4.22887e+05 -4.09432e+05 2.96486e+02 Pressure (bar) Constr. rmsd 8.14319e+01 0.00000e+00 Step Time 1165000 2330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70253e+03 4.39745e+03 2.85986e+03 2.97509e+02 -8.65255e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41026e+03 1.29168e+04 7.36062e+04 -6.20825e+05 1.81631e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22683e+05 9.95777e+04 -4.23105e+05 -4.09462e+05 2.97662e+02 Pressure (bar) Constr. rmsd -5.41241e+01 0.00000e+00 Step Time 1170000 2340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51041e+03 4.47568e+03 2.86683e+03 2.80424e+02 -8.97684e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42426e+03 1.27811e+04 7.51972e+04 -6.22406e+05 1.89480e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22872e+05 1.00045e+05 -4.22827e+05 -4.09437e+05 2.99060e+02 Pressure (bar) Constr. rmsd 9.74208e-01 0.00000e+00 Step Time 1175000 2350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63763e+03 4.44524e+03 2.74341e+03 2.74002e+02 -8.73373e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43958e+03 1.28558e+04 7.49397e+04 -6.22456e+05 1.84404e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23150e+05 9.96320e+04 -4.23518e+05 -4.08990e+05 2.97825e+02 Pressure (bar) Constr. rmsd 1.01432e+02 0.00000e+00 Step Time 1180000 2360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61628e+03 4.35139e+03 2.85435e+03 3.24555e+02 -9.43925e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37638e+03 1.29941e+04 7.52915e+04 -6.22060e+05 1.87311e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22322e+05 9.99813e+04 -4.22341e+05 -4.09152e+05 2.98869e+02 Pressure (bar) Constr. rmsd 1.11286e+02 0.00000e+00 Step Time 1185000 2370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64864e+03 4.31486e+03 2.83871e+03 2.74771e+02 -9.00676e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38990e+03 1.27675e+04 7.50048e+04 -6.21883e+05 1.88498e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22660e+05 9.99143e+04 -4.22745e+05 -4.09112e+05 2.98669e+02 Pressure (bar) Constr. rmsd 8.75928e+01 0.00000e+00 Step Time 1190000 2380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71609e+03 4.37150e+03 2.79957e+03 2.20007e+02 -8.58984e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50265e+03 1.28779e+04 7.49688e+04 -6.21569e+05 1.90073e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22071e+05 9.93001e+04 -4.22771e+05 -4.09108e+05 2.96832e+02 Pressure (bar) Constr. rmsd 1.20597e+02 0.00000e+00 Step Time 1195000 2390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65517e+03 4.46796e+03 2.80146e+03 2.52438e+02 -8.75811e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51094e+03 1.28837e+04 7.49250e+04 -6.22227e+05 1.79156e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22814e+05 1.00340e+05 -4.22474e+05 -4.09191e+05 2.99942e+02 Pressure (bar) Constr. rmsd 8.86707e+01 0.00000e+00 Step Time 1200000 2400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67268e+03 4.50690e+03 2.84691e+03 2.92078e+02 -8.85733e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42625e+03 1.28648e+04 7.33767e+04 -6.19510e+05 1.88823e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21521e+05 1.00250e+05 -4.21271e+05 -4.09060e+05 2.99671e+02 Pressure (bar) Constr. rmsd -1.80470e+02 0.00000e+00 Step Time 1205000 2410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62189e+03 4.38370e+03 2.85266e+03 2.85246e+02 -8.93125e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39094e+03 1.26425e+04 7.43547e+04 -6.21386e+05 1.88702e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22860e+05 9.99194e+04 -4.22941e+05 -4.08965e+05 2.98684e+02 Pressure (bar) Constr. rmsd -7.40703e+01 0.00000e+00 Step Time 1210000 2420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65018e+03 4.35597e+03 2.82081e+03 2.99432e+02 -9.06421e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44618e+03 1.28023e+04 7.68657e+04 -6.24868e+05 1.91925e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23614e+05 1.00566e+05 -4.23048e+05 -4.08571e+05 3.00616e+02 Pressure (bar) Constr. rmsd 3.65828e+02 0.00000e+00 Step Time 1215000 2430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70814e+03 4.25056e+03 2.82681e+03 2.81669e+02 -8.40026e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44684e+03 1.27174e+04 7.40934e+04 -6.21670e+05 1.88498e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23300e+05 9.95802e+04 -4.23720e+05 -4.08500e+05 2.97670e+02 Pressure (bar) Constr. rmsd -2.05992e+01 0.00000e+00 Step Time 1220000 2440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67170e+03 4.43955e+03 2.82957e+03 2.97632e+02 -8.58794e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45777e+03 1.28060e+04 7.49225e+04 -6.21888e+05 1.84006e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22482e+05 9.97161e+04 -4.22766e+05 -4.08499e+05 2.98076e+02 Pressure (bar) Constr. rmsd 7.67683e+01 0.00000e+00 Step Time 1225000 2450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68960e+03 4.53133e+03 2.84032e+03 3.02661e+02 -8.98356e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45093e+03 1.28314e+04 7.34149e+04 -6.18665e+05 1.88856e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.20614e+05 9.98644e+04 -4.20749e+05 -4.08644e+05 2.98519e+02 Pressure (bar) Constr. rmsd -2.04369e+01 0.00000e+00 Step Time 1230000 2460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72373e+03 4.36987e+03 2.76821e+03 3.09179e+02 -8.34535e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36910e+03 1.26928e+04 7.44480e+04 -6.20108e+05 1.94694e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21315e+05 9.99217e+04 -4.21393e+05 -4.08775e+05 2.98691e+02 Pressure (bar) Constr. rmsd 2.46401e+01 0.00000e+00 Step Time 1235000 2470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66872e+03 4.46361e+03 2.88672e+03 3.21750e+02 -9.25157e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38573e+03 1.29619e+04 7.58252e+04 -6.23442e+05 1.86742e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22986e+05 9.97261e+04 -4.23260e+05 -4.08777e+05 2.98106e+02 Pressure (bar) Constr. rmsd -5.58577e-01 0.00000e+00 Step Time 1240000 2480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63455e+03 4.54395e+03 2.76235e+03 2.83792e+02 -8.49293e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42029e+03 1.29418e+04 7.43672e+04 -6.20917e+05 1.91063e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21901e+05 9.99419e+04 -4.21960e+05 -4.08863e+05 2.98751e+02 Pressure (bar) Constr. rmsd -3.85529e+01 0.00000e+00 Step Time 1245000 2490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71768e+03 4.32267e+03 2.77247e+03 2.87677e+02 -8.84113e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40484e+03 1.27866e+04 7.44359e+04 -6.21743e+05 1.92631e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22973e+05 9.93546e+04 -4.23618e+05 -4.08863e+05 2.96996e+02 Pressure (bar) Constr. rmsd -1.87014e+02 0.00000e+00 Step Time 1250000 2500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63246e+03 4.50171e+03 2.73593e+03 2.41480e+02 -9.42683e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42253e+03 1.28680e+04 7.39408e+04 -6.19614e+05 1.93098e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21282e+05 1.00368e+05 -4.20914e+05 -4.08716e+05 3.00025e+02 Pressure (bar) Constr. rmsd -2.09516e+02 0.00000e+00 Step Time 1255000 2510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59258e+03 4.35137e+03 2.83432e+03 2.89503e+02 -8.50844e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50485e+03 1.29750e+04 7.48739e+04 -6.21660e+05 1.84582e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22244e+05 1.00325e+05 -4.21919e+05 -4.08516e+05 2.99896e+02 Pressure (bar) Constr. rmsd 1.24326e+01 0.00000e+00 Step Time 1260000 2520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77919e+03 4.44685e+03 2.85687e+03 2.99941e+02 -8.80095e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37038e+03 1.26801e+04 7.51743e+04 -6.21643e+05 1.83590e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22080e+05 9.99488e+04 -4.22131e+05 -4.08321e+05 2.98772e+02 Pressure (bar) Constr. rmsd 1.06294e+01 0.00000e+00 Step Time 1265000 2530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66327e+03 4.32074e+03 2.82464e+03 3.00357e+02 -8.95112e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38589e+03 1.27590e+04 7.39122e+04 -6.20303e+05 1.86940e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22162e+05 9.88189e+04 -4.23343e+05 -4.08332e+05 2.95394e+02 Pressure (bar) Constr. rmsd -1.32060e+02 0.00000e+00 Step Time 1270000 2540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63438e+03 4.57218e+03 2.93302e+03 3.01429e+02 -8.88478e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43128e+03 1.28612e+04 7.55206e+04 -6.22968e+05 1.85496e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22748e+05 9.93770e+04 -4.23371e+05 -4.08328e+05 2.97062e+02 Pressure (bar) Constr. rmsd 9.70271e+01 0.00000e+00 Step Time 1275000 2550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56229e+03 4.48547e+03 2.82691e+03 2.84197e+02 -8.74971e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42583e+03 1.26824e+04 7.40582e+04 -6.20230e+05 1.91780e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21862e+05 1.00085e+05 -4.21777e+05 -4.08269e+05 2.99178e+02 Pressure (bar) Constr. rmsd -1.35636e+02 0.00000e+00 Step Time 1280000 2560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68807e+03 4.40780e+03 2.85337e+03 2.83815e+02 -8.72385e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35137e+03 1.26959e+04 7.44473e+04 -6.21406e+05 1.75030e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22800e+05 9.95611e+04 -4.23239e+05 -4.08078e+05 2.97613e+02 Pressure (bar) Constr. rmsd -1.60968e+02 0.00000e+00 Step Time 1285000 2570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57033e+03 4.38098e+03 2.82373e+03 2.73522e+02 -8.31442e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40753e+03 1.28184e+04 7.35465e+04 -6.20118e+05 1.85374e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22275e+05 9.91069e+04 -4.23168e+05 -4.07756e+05 2.96255e+02 Pressure (bar) Constr. rmsd -1.28500e+02 0.00000e+00 Step Time 1290000 2580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60495e+03 4.40773e+03 2.85909e+03 2.98483e+02 -8.40419e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44934e+03 1.29104e+04 7.48569e+04 -6.22725e+05 1.90242e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23276e+05 9.98995e+04 -4.23377e+05 -4.07730e+05 2.98624e+02 Pressure (bar) Constr. rmsd 1.29412e+00 0.00000e+00 Step Time 1295000 2590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71155e+03 4.36127e+03 2.82231e+03 2.67680e+02 -8.77066e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41366e+03 1.27424e+04 7.53354e+04 -6.22015e+05 1.90484e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22333e+05 9.95183e+04 -4.22815e+05 -4.07586e+05 2.97485e+02 Pressure (bar) Constr. rmsd 2.85595e+01 0.00000e+00 Step Time 1300000 2600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66087e+03 4.41103e+03 2.83256e+03 3.25541e+02 -8.19525e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40015e+03 1.28488e+04 7.34141e+04 -6.19488e+05 1.86751e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21547e+05 9.97542e+04 -4.21792e+05 -4.07672e+05 2.98190e+02 Pressure (bar) Constr. rmsd -1.14682e+02 0.00000e+00 Step Time 1305000 2610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59718e+03 4.46710e+03 2.87709e+03 2.58463e+02 -8.78894e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38961e+03 1.28033e+04 7.35221e+04 -6.20700e+05 1.83033e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22833e+05 9.91738e+04 -4.23660e+05 -4.07497e+05 2.96455e+02 Pressure (bar) Constr. rmsd -1.58421e+02 0.00000e+00 Step Time 1310000 2620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66900e+03 4.46145e+03 2.80562e+03 2.81584e+02 -8.82311e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37027e+03 1.27243e+04 7.53203e+04 -6.22690e+05 1.90776e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23032e+05 9.97107e+04 -4.23322e+05 -4.07204e+05 2.98060e+02 Pressure (bar) Constr. rmsd 2.53594e+01 0.00000e+00 Step Time 1315000 2630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68322e+03 4.42547e+03 2.87102e+03 2.80691e+02 -8.55966e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43464e+03 1.26508e+04 7.27656e+04 -6.20251e+05 1.93724e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23058e+05 9.97065e+04 -4.23352e+05 -4.07564e+05 2.98047e+02 Pressure (bar) Constr. rmsd -2.90152e+02 0.00000e+00 Step Time 1320000 2640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66871e+03 4.48114e+03 2.80058e+03 2.68006e+02 -8.39359e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47429e+03 1.28062e+04 7.46534e+04 -6.20959e+05 1.88028e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21766e+05 9.91825e+04 -4.22583e+05 -4.07450e+05 2.96481e+02 Pressure (bar) Constr. rmsd 1.10594e+02 0.00000e+00 Step Time 1325000 2650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72949e+03 4.40258e+03 2.80508e+03 2.76961e+02 -8.72982e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41141e+03 1.28088e+04 7.45208e+04 -6.21699e+05 1.84386e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22773e+05 9.94864e+04 -4.23287e+05 -4.07435e+05 2.97390e+02 Pressure (bar) Constr. rmsd -1.24020e+01 0.00000e+00 Step Time 1330000 2660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63332e+03 4.57793e+03 2.90327e+03 2.62694e+02 -8.66878e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45480e+03 1.27162e+04 7.42822e+04 -6.20907e+05 1.89074e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22053e+05 9.99917e+04 -4.22061e+05 -4.07580e+05 2.98900e+02 Pressure (bar) Constr. rmsd -1.51078e+02 0.00000e+00 Step Time 1335000 2670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73131e+03 4.44214e+03 2.73497e+03 2.50518e+02 -8.81582e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41480e+03 1.26044e+04 7.58483e+04 -6.23618e+05 1.87151e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23601e+05 1.00182e+05 -4.23419e+05 -4.07422e+05 2.99470e+02 Pressure (bar) Constr. rmsd 4.60745e+01 0.00000e+00 Step Time 1340000 2680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58630e+03 4.42853e+03 2.84875e+03 2.75450e+02 -8.73295e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44797e+03 1.28743e+04 7.48417e+04 -6.20992e+05 1.88866e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21674e+05 9.91187e+04 -4.22555e+05 -4.07508e+05 2.96290e+02 Pressure (bar) Constr. rmsd 7.46275e+01 0.00000e+00 Step Time 1345000 2690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69537e+03 4.29843e+03 2.84597e+03 3.07034e+02 -8.36933e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45315e+03 1.27062e+04 7.35319e+04 -6.19500e+05 1.93667e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21562e+05 9.94681e+04 -4.22094e+05 -4.07355e+05 2.97335e+02 Pressure (bar) Constr. rmsd -1.26016e+02 0.00000e+00 Step Time 1350000 2700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70099e+03 4.55938e+03 2.85601e+03 2.58780e+02 -8.81996e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36725e+03 1.23018e+04 7.49094e+04 -6.20261e+05 1.84060e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21349e+05 9.92422e+04 -4.22107e+05 -4.07146e+05 2.96660e+02 Pressure (bar) Constr. rmsd 1.29918e+02 0.00000e+00 Step Time 1355000 2710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60017e+03 4.38202e+03 2.86296e+03 2.72911e+02 -8.79279e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40327e+03 1.27936e+04 7.43530e+04 -6.21057e+05 1.90244e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22366e+05 9.96574e+04 -4.22708e+05 -4.07129e+05 2.97901e+02 Pressure (bar) Constr. rmsd -1.28854e+02 0.00000e+00 Step Time 1360000 2720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60805e+03 4.70939e+03 2.79717e+03 2.66997e+02 -8.70803e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42494e+03 1.26607e+04 7.47267e+04 -6.21578e+05 1.92665e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22328e+05 9.87379e+04 -4.23590e+05 -4.06926e+05 2.95152e+02 Pressure (bar) Constr. rmsd -4.86497e+01 0.00000e+00 Step Time 1365000 2730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62266e+03 4.23399e+03 2.77689e+03 2.96918e+02 -8.64555e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45684e+03 1.28546e+04 7.52050e+04 -6.22575e+05 1.78520e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23208e+05 9.95004e+04 -4.23707e+05 -4.06615e+05 2.97431e+02 Pressure (bar) Constr. rmsd 3.41085e+01 0.00000e+00 Step Time 1370000 2740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65259e+03 4.58188e+03 2.73944e+03 2.32208e+02 -8.64008e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45260e+03 1.28264e+04 7.41211e+04 -6.21258e+05 1.79812e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22718e+05 1.00300e+05 -4.22418e+05 -4.06847e+05 2.99821e+02 Pressure (bar) Constr. rmsd -1.13721e+02 0.00000e+00 Step Time 1375000 2750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64723e+03 4.54813e+03 2.80088e+03 2.73257e+02 -8.59450e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40187e+03 1.26254e+04 7.38785e+04 -6.20807e+05 1.87770e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22614e+05 9.97862e+04 -4.22828e+05 -4.06789e+05 2.98286e+02 Pressure (bar) Constr. rmsd -1.06874e+02 0.00000e+00 Step Time 1380000 2760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61518e+03 4.36522e+03 2.83362e+03 2.90236e+02 -8.70838e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43052e+03 1.29525e+04 7.51103e+04 -6.22821e+05 1.84825e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23246e+05 1.00136e+05 -4.23110e+05 -4.06475e+05 2.99332e+02 Pressure (bar) Constr. rmsd 9.11631e+01 0.00000e+00 Step Time 1385000 2770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67429e+03 4.42267e+03 2.78278e+03 3.03559e+02 -8.43653e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41514e+03 1.28001e+04 7.52311e+04 -6.22497e+05 1.86526e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22845e+05 9.96149e+04 -4.23230e+05 -4.06436e+05 2.97773e+02 Pressure (bar) Constr. rmsd 8.27305e+01 0.00000e+00 Step Time 1390000 2780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58525e+03 4.44570e+03 2.84985e+03 3.11659e+02 -8.44745e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43344e+03 1.29608e+04 7.47464e+04 -6.22980e+05 1.79563e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23696e+05 9.88910e+04 -4.24805e+05 -4.06568e+05 2.95610e+02 Pressure (bar) Constr. rmsd -1.40162e+02 0.00000e+00 Step Time 1395000 2790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61960e+03 4.53837e+03 2.84634e+03 2.96720e+02 -9.21776e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44258e+03 1.28326e+04 7.44479e+04 -6.20693e+05 1.84871e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21742e+05 9.96192e+04 -4.22122e+05 -4.06773e+05 2.97787e+02 Pressure (bar) Constr. rmsd -9.13053e+01 0.00000e+00 Step Time 1400000 2800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67995e+03 4.54285e+03 2.85814e+03 2.44637e+02 -8.92895e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42802e+03 1.26110e+04 7.43923e+04 -6.20626e+05 1.84048e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21921e+05 9.92060e+04 -4.22715e+05 -4.06795e+05 2.96551e+02 Pressure (bar) Constr. rmsd -1.69088e+02 0.00000e+00 Step Time 1405000 2810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64599e+03 4.29529e+03 2.85464e+03 3.15267e+02 -8.34730e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46446e+03 1.29340e+04 7.38629e+04 -6.20137e+05 1.82454e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21774e+05 9.90049e+04 -4.22770e+05 -4.06302e+05 2.95950e+02 Pressure (bar) Constr. rmsd -7.00052e+01 0.00000e+00 Step Time 1410000 2820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62614e+03 4.30202e+03 2.81078e+03 2.69509e+02 -8.33653e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40584e+03 1.28845e+04 7.44432e+04 -6.22787e+05 1.88019e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23999e+05 1.00199e+05 -4.23800e+05 -4.06216e+05 2.99519e+02 Pressure (bar) Constr. rmsd -1.33944e+02 0.00000e+00 Step Time 1415000 2830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53964e+03 4.42428e+03 2.93525e+03 3.29327e+02 -8.60139e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41361e+03 1.29397e+04 7.58586e+04 -6.23778e+05 1.85543e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23343e+05 1.00358e+05 -4.22984e+05 -4.06027e+05 2.99996e+02 Pressure (bar) Constr. rmsd 1.94720e+02 0.00000e+00 Step Time 1420000 2840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66091e+03 4.39643e+03 2.81596e+03 2.66798e+02 -8.34528e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38598e+03 1.27607e+04 7.32138e+04 -6.19180e+05 1.85555e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21659e+05 9.97096e+04 -4.21949e+05 -4.06073e+05 2.98057e+02 Pressure (bar) Constr. rmsd -6.08640e+01 0.00000e+00 Step Time 1425000 2850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82667e+03 4.54395e+03 2.75731e+03 2.90783e+02 -8.73674e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.32586e+03 1.25866e+04 7.39330e+04 -6.22235e+05 1.84304e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24001e+05 9.97927e+04 -4.24208e+05 -4.06088e+05 2.98305e+02 Pressure (bar) Constr. rmsd -2.30081e+02 0.00000e+00 Step Time 1430000 2860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72267e+03 4.42427e+03 2.84697e+03 3.44081e+02 -8.99617e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45678e+03 1.27373e+04 7.55946e+04 -6.22629e+05 1.79983e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22602e+05 9.95264e+04 -4.23076e+05 -4.06038e+05 2.97509e+02 Pressure (bar) Constr. rmsd 1.38357e+02 0.00000e+00 Step Time 1435000 2870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59088e+03 4.29477e+03 2.81391e+03 2.74209e+02 -8.88660e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44783e+03 1.28461e+04 7.39036e+04 -6.20971e+05 1.85359e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22835e+05 9.96799e+04 -4.23155e+05 -4.05743e+05 2.97968e+02 Pressure (bar) Constr. rmsd 2.58357e+01 0.00000e+00 Step Time 1440000 2880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60241e+03 4.53593e+03 2.79819e+03 2.78753e+02 -8.01634e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47116e+03 1.28198e+04 7.62475e+04 -6.24044e+05 1.86638e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23225e+05 9.97716e+04 -4.23454e+05 -4.05684e+05 2.98242e+02 Pressure (bar) Constr. rmsd 2.68810e+02 0.00000e+00 Step Time 1445000 2890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62537e+03 4.37169e+03 2.74932e+03 2.95888e+02 -8.36167e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44628e+03 1.27038e+04 7.43935e+04 -6.21742e+05 1.85284e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23139e+05 1.00145e+05 -4.22994e+05 -4.05476e+05 2.99358e+02 Pressure (bar) Constr. rmsd 3.07892e+01 0.00000e+00 Step Time 1450000 2900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61072e+03 4.33045e+03 2.76055e+03 2.96457e+02 -8.62953e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41119e+03 1.28027e+04 7.57161e+04 -6.22943e+05 1.85465e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23024e+05 1.00511e+05 -4.22513e+05 -4.05418e+05 3.00452e+02 Pressure (bar) Constr. rmsd 2.23247e+02 0.00000e+00 Step Time 1455000 2910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64619e+03 4.25021e+03 2.83624e+03 2.80656e+02 -8.57661e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38608e+03 1.27391e+04 7.41289e+04 -6.19766e+05 1.87164e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21485e+05 9.85521e+04 -4.22933e+05 -4.05997e+05 2.94597e+02 Pressure (bar) Constr. rmsd -2.04340e+02 0.00000e+00 Step Time 1460000 2920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70098e+03 4.25532e+03 2.80654e+03 3.03622e+02 -8.47787e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44791e+03 1.27364e+04 7.33705e+04 -6.19259e+05 1.79529e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21690e+05 9.99689e+04 -4.21721e+05 -4.05686e+05 2.98832e+02 Pressure (bar) Constr. rmsd -8.68905e+01 0.00000e+00 Step Time 1465000 2930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66283e+03 4.42918e+03 2.85388e+03 2.83976e+02 -8.53794e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40334e+03 1.28570e+04 7.46618e+04 -6.21772e+05 1.89407e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22579e+05 1.00556e+05 -4.22024e+05 -4.05525e+05 3.00586e+02 Pressure (bar) Constr. rmsd -4.66874e+00 0.00000e+00 Step Time 1470000 2940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64355e+03 4.45564e+03 2.80107e+03 2.67113e+02 -8.58378e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37410e+03 1.27095e+04 7.44110e+04 -6.22216e+05 1.81178e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23601e+05 1.00016e+05 -4.23585e+05 -4.05645e+05 2.98973e+02 Pressure (bar) Constr. rmsd -2.12144e+02 0.00000e+00 Step Time 1475000 2950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68791e+03 4.42494e+03 2.84468e+03 2.52160e+02 -8.92506e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49013e+03 1.29164e+04 7.38549e+04 -6.20712e+05 1.87483e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22259e+05 9.97924e+04 -4.22467e+05 -4.05519e+05 2.98304e+02 Pressure (bar) Constr. rmsd -1.15714e+02 0.00000e+00 Step Time 1480000 2960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65631e+03 4.48541e+03 2.78023e+03 2.59560e+02 -8.71947e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42720e+03 1.29954e+04 7.49376e+04 -6.22258e+05 1.84533e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22743e+05 9.99678e+04 -4.22775e+05 -4.05139e+05 2.98829e+02 Pressure (bar) Constr. rmsd 5.48300e+01 0.00000e+00 Step Time 1485000 2970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62795e+03 4.54845e+03 2.78968e+03 2.98600e+02 -8.69596e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38658e+03 1.30969e+04 7.43836e+04 -6.21851e+05 1.81280e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22776e+05 9.97357e+04 -4.23040e+05 -4.05195e+05 2.98135e+02 Pressure (bar) Constr. rmsd -3.24507e+01 0.00000e+00 Step Time 1490000 2980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61611e+03 4.42350e+03 2.88283e+03 2.99644e+02 -9.29175e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39901e+03 1.25823e+04 7.44701e+04 -6.22267e+05 1.87078e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23652e+05 9.99808e+04 -4.23671e+05 -4.05252e+05 2.98867e+02 Pressure (bar) Constr. rmsd -8.15983e+01 0.00000e+00 Step Time 1495000 2990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74129e+03 4.34157e+03 2.87633e+03 2.63742e+02 -9.22896e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39398e+03 1.27432e+04 7.57696e+04 -6.22185e+05 1.99799e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21980e+05 9.95989e+04 -4.22381e+05 -4.05162e+05 2.97726e+02 Pressure (bar) Constr. rmsd 2.85148e+02 0.00000e+00 Step Time 1500000 3000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71303e+03 4.51927e+03 2.87519e+03 2.75373e+02 -9.04692e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35935e+03 1.27920e+04 7.47936e+04 -6.20401e+05 1.84768e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21130e+05 9.87965e+04 -4.22334e+05 -4.05139e+05 2.95327e+02 Pressure (bar) Constr. rmsd 1.84538e+01 0.00000e+00 Step Time 1505000 3010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64476e+03 4.57909e+03 2.79485e+03 3.25271e+02 -8.78722e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36649e+03 1.27134e+04 7.52596e+04 -6.22271e+05 1.84230e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22624e+05 9.98343e+04 -4.22790e+05 -4.05065e+05 2.98430e+02 Pressure (bar) Constr. rmsd -1.87411e+00 0.00000e+00 Step Time 1510000 3020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67011e+03 4.44311e+03 2.79728e+03 2.76122e+02 -8.76368e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40179e+03 1.28735e+04 7.53414e+04 -6.22934e+05 1.83342e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23173e+05 9.99271e+04 -4.23246e+05 -4.04780e+05 2.98707e+02 Pressure (bar) Constr. rmsd 1.20164e+02 0.00000e+00 Step Time 1515000 3030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60651e+03 4.52816e+03 2.81741e+03 2.88177e+02 -8.96823e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41299e+03 1.29215e+04 7.49636e+04 -6.22878e+05 1.85798e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23379e+05 9.96637e+04 -4.23715e+05 -4.04811e+05 2.97919e+02 Pressure (bar) Constr. rmsd 6.00612e+01 0.00000e+00 Step Time 1520000 3040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57001e+03 4.35928e+03 2.77059e+03 2.70792e+02 -8.63111e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49603e+03 1.27742e+04 7.32988e+04 -6.19466e+05 1.85322e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21936e+05 9.95391e+04 -4.22397e+05 -4.04767e+05 2.97547e+02 Pressure (bar) Constr. rmsd -5.46744e+01 0.00000e+00 Step Time 1525000 3050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75987e+03 4.28946e+03 2.91229e+03 2.72728e+02 -8.90667e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39924e+03 1.27636e+04 7.49551e+04 -6.22985e+05 1.88043e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23643e+05 9.95404e+04 -4.24102e+05 -4.04654e+05 2.97551e+02 Pressure (bar) Constr. rmsd -7.05394e+01 0.00000e+00 Step Time 1530000 3060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54797e+03 4.60317e+03 2.76938e+03 3.32589e+02 -8.75055e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49988e+03 1.27465e+04 7.45940e+04 -6.22053e+05 1.89184e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22943e+05 9.93772e+04 -4.23566e+05 -4.04823e+05 2.97063e+02 Pressure (bar) Constr. rmsd 5.22245e+01 0.00000e+00 Step Time 1535000 3070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63531e+03 4.41561e+03 2.88963e+03 2.66998e+02 -9.03438e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39782e+03 1.28961e+04 7.45216e+04 -6.21229e+05 1.92731e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22182e+05 9.85944e+04 -4.23588e+05 -4.04822e+05 2.94723e+02 Pressure (bar) Constr. rmsd -2.55953e+01 0.00000e+00 Step Time 1540000 3080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71509e+03 4.52021e+03 2.79603e+03 3.06376e+02 -9.14415e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38966e+03 1.27527e+04 7.42371e+04 -6.21068e+05 1.90098e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22364e+05 9.94965e+04 -4.22868e+05 -4.04407e+05 2.97420e+02 Pressure (bar) Constr. rmsd -6.08178e+01 0.00000e+00 Step Time 1545000 3090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75795e+03 4.54384e+03 2.79982e+03 2.84491e+02 -8.78078e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45156e+03 1.24951e+04 7.44885e+04 -6.20270e+05 1.91676e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21410e+05 1.00075e+05 -4.21335e+05 -4.04844e+05 2.99148e+02 Pressure (bar) Constr. rmsd 2.34850e+01 0.00000e+00 Step Time 1550000 3100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54879e+03 4.25779e+03 2.81921e+03 2.88841e+02 -9.10175e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43700e+03 1.30488e+04 7.40185e+04 -6.20774e+05 1.87539e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22390e+05 9.95985e+04 -4.22792e+05 -4.04703e+05 2.97724e+02 Pressure (bar) Constr. rmsd -9.13866e+01 0.00000e+00 Step Time 1555000 3110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69110e+03 4.31297e+03 2.83582e+03 2.95905e+02 -9.50498e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41997e+03 1.28742e+04 7.51527e+04 -6.22454e+05 1.83820e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22983e+05 9.99641e+04 -4.23019e+05 -4.04584e+05 2.98818e+02 Pressure (bar) Constr. rmsd 5.71080e+01 0.00000e+00 Step Time 1560000 3120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71901e+03 4.50445e+03 2.85477e+03 3.27217e+02 -8.50583e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42114e+03 1.30308e+04 7.43959e+04 -6.22399e+05 1.90967e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23087e+05 9.94011e+04 -4.23686e+05 -4.04164e+05 2.97134e+02 Pressure (bar) Constr. rmsd 9.39743e+01 0.00000e+00 Step Time 1565000 3130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65996e+03 4.45386e+03 2.77639e+03 3.03506e+02 -9.12628e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40648e+03 1.26729e+04 7.48932e+04 -6.22004e+05 1.88082e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22869e+05 9.95034e+04 -4.23366e+05 -4.04195e+05 2.97440e+02 Pressure (bar) Constr. rmsd 1.26770e+02 0.00000e+00 Step Time 1570000 3140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67627e+03 4.61812e+03 2.81319e+03 2.88082e+02 -8.88649e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37914e+03 1.27224e+04 7.56262e+04 -6.22659e+05 1.89728e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22527e+05 9.94066e+04 -4.23120e+05 -4.04218e+05 2.97151e+02 Pressure (bar) Constr. rmsd 8.48783e+01 0.00000e+00 Step Time 1575000 3150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66433e+03 4.48320e+03 2.86166e+03 3.45033e+02 -8.89882e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38916e+03 1.27858e+04 7.39014e+04 -6.20873e+05 1.90210e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22430e+05 9.95838e+04 -4.22847e+05 -4.04165e+05 2.97680e+02 Pressure (bar) Constr. rmsd -1.24865e+02 0.00000e+00 Step Time 1580000 3160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65225e+03 4.51318e+03 2.86121e+03 2.66151e+02 -8.46109e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40757e+03 1.29419e+04 7.42583e+04 -6.21846e+05 1.83496e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22957e+05 9.96354e+04 -4.23321e+05 -4.04126e+05 2.97835e+02 Pressure (bar) Constr. rmsd -3.02628e+01 0.00000e+00 Step Time 1585000 3170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66679e+03 4.36946e+03 2.94420e+03 3.05730e+02 -9.28338e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42158e+03 1.30302e+04 7.38332e+04 -6.20109e+05 1.87512e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21591e+05 9.99142e+04 -4.21677e+05 -4.04243e+05 2.98668e+02 Pressure (bar) Constr. rmsd -1.37988e+02 0.00000e+00 Step Time 1590000 3180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56765e+03 4.41086e+03 2.82521e+03 2.98170e+02 -9.03815e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42757e+03 1.28638e+04 7.52684e+04 -6.22634e+05 1.82825e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23048e+05 1.00056e+05 -4.22992e+05 -4.04083e+05 2.99093e+02 Pressure (bar) Constr. rmsd -5.71472e+00 0.00000e+00 Step Time 1595000 3190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62681e+03 4.41687e+03 2.82667e+03 2.75877e+02 -8.70599e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38193e+03 1.28763e+04 7.43846e+04 -6.21202e+05 1.85689e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22426e+05 9.90600e+04 -4.23366e+05 -4.03806e+05 2.96115e+02 Pressure (bar) Constr. rmsd 2.24016e+01 0.00000e+00 Step Time 1600000 3200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55266e+03 4.55457e+03 2.74404e+03 2.66834e+02 -9.19023e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50477e+03 1.29541e+04 7.54191e+04 -6.21419e+05 1.86662e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21475e+05 1.00031e+05 -4.21444e+05 -4.03871e+05 2.99018e+02 Pressure (bar) Constr. rmsd 1.56551e+02 0.00000e+00 Step Time 1605000 3210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77537e+03 4.36918e+03 2.74687e+03 2.86265e+02 -9.05209e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43069e+03 1.27772e+04 7.39732e+04 -6.21738e+05 1.87907e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23405e+05 9.84756e+04 -4.24930e+05 -4.03338e+05 2.94368e+02 Pressure (bar) Constr. rmsd -2.07262e+01 0.00000e+00 Step Time 1610000 3220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65355e+03 4.36363e+03 2.72920e+03 3.00908e+02 -8.98061e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41169e+03 1.28109e+04 7.46120e+04 -6.21853e+05 1.92776e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22941e+05 1.00274e+05 -4.22668e+05 -4.03648e+05 2.99743e+02 Pressure (bar) Constr. rmsd 1.15608e+02 0.00000e+00 Step Time 1615000 3230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59115e+03 4.32304e+03 2.81505e+03 2.56115e+02 -9.54764e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40956e+03 1.28576e+04 7.47507e+04 -6.20812e+05 1.87383e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21890e+05 1.00250e+05 -4.21639e+05 -4.03728e+05 2.99673e+02 Pressure (bar) Constr. rmsd 2.01838e+01 0.00000e+00 Step Time 1620000 3240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71290e+03 4.46419e+03 2.78643e+03 2.77704e+02 -9.41449e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41038e+03 1.30028e+04 7.37456e+04 -6.20530e+05 1.84539e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22226e+05 9.97018e+04 -4.22524e+05 -4.03485e+05 2.98033e+02 Pressure (bar) Constr. rmsd -1.16787e+02 0.00000e+00 Step Time 1625000 3250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67944e+03 4.54126e+03 2.81001e+03 2.94839e+02 -9.00749e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36398e+03 1.27236e+04 7.47458e+04 -6.21630e+05 1.93422e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22437e+05 1.00491e+05 -4.21946e+05 -4.03268e+05 3.00393e+02 Pressure (bar) Constr. rmsd 1.12395e+02 0.00000e+00 Step Time 1630000 3260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65446e+03 4.56905e+03 2.85472e+03 2.66792e+02 -9.06402e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43487e+03 1.28079e+04 7.51255e+04 -6.23290e+05 1.90296e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23580e+05 9.90839e+04 -4.24496e+05 -4.03278e+05 2.96186e+02 Pressure (bar) Constr. rmsd -3.90884e+01 0.00000e+00 Step Time 1635000 3270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77207e+03 4.56708e+03 2.79361e+03 3.00077e+02 -8.86000e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44363e+03 1.29842e+04 7.50684e+04 -6.22386e+05 1.87578e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22467e+05 9.94652e+04 -4.23002e+05 -4.03549e+05 2.97326e+02 Pressure (bar) Constr. rmsd -1.18338e+02 0.00000e+00 Step Time 1640000 3280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76817e+03 4.25108e+03 2.86487e+03 3.12822e+02 -8.77770e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41860e+03 1.29445e+04 7.40355e+04 -6.21746e+05 1.85718e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23171e+05 9.92416e+04 -4.23929e+05 -4.03367e+05 2.96658e+02 Pressure (bar) Constr. rmsd -2.83345e+02 0.00000e+00 Step Time 1645000 3290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59817e+03 4.50425e+03 2.84102e+03 3.03081e+02 -8.71503e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41472e+03 1.29659e+04 7.37377e+04 -6.21351e+05 1.86609e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22991e+05 9.92971e+04 -4.23694e+05 -4.03196e+05 2.96824e+02 Pressure (bar) Constr. rmsd -1.28953e+02 0.00000e+00 Step Time 1650000 3300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73758e+03 4.48317e+03 2.83660e+03 2.52221e+02 -9.66166e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37010e+03 1.27747e+04 7.49681e+04 -6.23297e+05 1.82529e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24015e+05 1.00009e+05 -4.24006e+05 -4.02829e+05 2.98951e+02 Pressure (bar) Constr. rmsd 3.08910e+01 0.00000e+00 Step Time 1655000 3310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74896e+03 4.30582e+03 2.82242e+03 2.77717e+02 -8.87038e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40785e+03 1.27900e+04 7.58799e+04 -6.23806e+05 1.84639e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23614e+05 1.00075e+05 -4.23539e+05 -4.03078e+05 2.99148e+02 Pressure (bar) Constr. rmsd 1.28054e+02 0.00000e+00 Step Time 1660000 3320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73568e+03 4.59214e+03 2.97845e+03 2.89436e+02 -8.97651e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35664e+03 1.27418e+04 7.38026e+04 -6.19905e+05 1.87314e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21433e+05 9.95448e+04 -4.21888e+05 -4.03002e+05 2.97564e+02 Pressure (bar) Constr. rmsd -8.49199e+01 0.00000e+00 Step Time 1665000 3330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56634e+03 4.35445e+03 2.84185e+03 2.74144e+02 -9.18325e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43055e+03 1.29253e+04 7.36673e+04 -6.21564e+05 1.88234e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23540e+05 9.95564e+04 -4.23984e+05 -4.03037e+05 2.97599e+02 Pressure (bar) Constr. rmsd -1.81530e+02 0.00000e+00 Step Time 1670000 3340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64306e+03 4.58588e+03 2.83817e+03 2.82263e+02 -9.03851e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42826e+03 1.28089e+04 7.54867e+04 -6.22210e+05 1.84516e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22196e+05 9.97232e+04 -4.22473e+05 -4.02547e+05 2.98097e+02 Pressure (bar) Constr. rmsd 3.30394e+02 0.00000e+00 Step Time 1675000 3350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63166e+03 4.33573e+03 2.91207e+03 2.87985e+02 -8.73621e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41629e+03 1.31304e+04 7.35973e+04 -6.20379e+05 1.86659e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22074e+05 9.93196e+04 -4.22755e+05 -4.03154e+05 2.96891e+02 Pressure (bar) Constr. rmsd -1.04239e+02 0.00000e+00 Step Time 1680000 3360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67649e+03 4.31624e+03 2.85985e+03 3.20662e+02 -8.81558e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45926e+03 1.28198e+04 7.47918e+04 -6.21364e+05 1.89373e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22108e+05 1.00360e+05 -4.21748e+05 -4.02860e+05 3.00001e+02 Pressure (bar) Constr. rmsd 9.14024e+01 0.00000e+00 Step Time 1685000 3370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52452e+03 4.40443e+03 2.85907e+03 2.82421e+02 -8.68152e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45606e+03 1.28741e+04 7.56359e+04 -6.22968e+05 1.84823e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22952e+05 9.95167e+04 -4.23435e+05 -4.02745e+05 2.97480e+02 Pressure (bar) Constr. rmsd 2.49124e+02 0.00000e+00 Step Time 1690000 3380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77462e+03 4.37530e+03 2.93243e+03 2.60576e+02 -8.68819e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37646e+03 1.27295e+04 7.48262e+04 -6.22830e+05 1.79008e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23633e+05 9.97013e+04 -4.23932e+05 -4.02511e+05 2.98032e+02 Pressure (bar) Constr. rmsd 9.10077e+00 0.00000e+00 Step Time 1695000 3390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56455e+03 4.48785e+03 2.80164e+03 2.83701e+02 -8.54129e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48017e+03 1.28071e+04 7.44885e+04 -6.20925e+05 1.83162e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22034e+05 1.00041e+05 -4.21994e+05 -4.02818e+05 2.99046e+02 Pressure (bar) Constr. rmsd 7.60863e+01 0.00000e+00 Step Time 1700000 3400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61361e+03 4.37550e+03 2.86011e+03 3.08213e+02 -8.88152e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43741e+03 1.28764e+04 7.43316e+04 -6.20432e+05 1.85087e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21666e+05 9.97400e+04 -4.21926e+05 -4.02723e+05 2.98148e+02 Pressure (bar) Constr. rmsd 5.29757e+01 0.00000e+00 Step Time 1705000 3410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77304e+03 4.28320e+03 2.87728e+03 2.83735e+02 -9.05199e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44209e+03 1.28502e+04 7.43128e+04 -6.22818e+05 1.90550e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23996e+05 9.95889e+04 -4.24407e+05 -4.02469e+05 2.97696e+02 Pressure (bar) Constr. rmsd -7.46811e+01 0.00000e+00 Step Time 1710000 3420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73048e+03 4.50323e+03 2.85960e+03 3.10483e+02 -8.76250e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33833e+03 1.28325e+04 7.36355e+04 -6.21076e+05 1.90925e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22833e+05 9.92030e+04 -4.23630e+05 -4.02420e+05 2.96542e+02 Pressure (bar) Constr. rmsd -2.65971e+02 0.00000e+00 Step Time 1715000 3430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64283e+03 4.39426e+03 2.82991e+03 3.00869e+02 -8.96927e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44438e+03 1.29727e+04 7.44095e+04 -6.21825e+05 1.88824e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22839e+05 1.00188e+05 -4.22651e+05 -4.02031e+05 2.99487e+02 Pressure (bar) Constr. rmsd -5.05611e+01 0.00000e+00 Step Time 1720000 3440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73206e+03 4.43925e+03 2.82382e+03 2.63361e+02 -8.97540e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40382e+03 1.29111e+04 7.49266e+04 -6.22923e+05 1.86510e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23456e+05 1.00430e+05 -4.23026e+05 -4.02216e+05 3.00210e+02 Pressure (bar) Constr. rmsd 1.05050e+01 0.00000e+00 Step Time 1725000 3450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61207e+03 4.45350e+03 2.73500e+03 2.66905e+02 -8.93138e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40708e+03 1.28619e+04 7.41076e+04 -6.21014e+05 1.82602e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22637e+05 9.87549e+04 -4.23882e+05 -4.02310e+05 2.95203e+02 Pressure (bar) Constr. rmsd -5.27269e+01 0.00000e+00 Step Time 1730000 3460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64550e+03 4.33137e+03 2.81562e+03 2.58607e+02 -9.17599e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36886e+03 1.28091e+04 7.54924e+04 -6.22888e+05 1.89950e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23184e+05 9.99373e+04 -4.23247e+05 -4.01995e+05 2.98737e+02 Pressure (bar) Constr. rmsd 1.06153e+02 0.00000e+00 Step Time 1735000 3470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82468e+03 4.60994e+03 2.91227e+03 2.73473e+02 -9.70909e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42491e+03 1.27215e+04 7.55419e+04 -6.21895e+05 1.92993e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21627e+05 9.95156e+04 -4.22112e+05 -4.02180e+05 2.97477e+02 Pressure (bar) Constr. rmsd 1.58455e+02 0.00000e+00 Step Time 1740000 3480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66490e+03 4.42519e+03 2.85140e+03 2.73422e+02 -8.49027e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37820e+03 1.25532e+04 7.48746e+04 -6.21667e+05 1.93391e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22562e+05 9.95277e+04 -4.23034e+05 -4.01902e+05 2.97513e+02 Pressure (bar) Constr. rmsd -1.04541e+02 0.00000e+00 Step Time 1745000 3490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77259e+03 4.51477e+03 2.76437e+03 2.99533e+02 -8.56797e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.31004e+03 1.28102e+04 7.50127e+04 -6.22886e+05 1.87341e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23386e+05 1.00231e+05 -4.23155e+05 -4.01738e+05 2.99615e+02 Pressure (bar) Constr. rmsd 4.42466e+01 0.00000e+00 Step Time 1750000 3500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50683e+03 4.33725e+03 2.82361e+03 2.64766e+02 -9.26561e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35743e+03 1.30134e+04 7.56261e+04 -6.23650e+05 1.95053e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23696e+05 9.98999e+04 -4.23796e+05 -4.01894e+05 2.98626e+02 Pressure (bar) Constr. rmsd 5.00795e+01 0.00000e+00 Step Time 1755000 3510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76628e+03 4.43920e+03 2.80088e+03 3.36156e+02 -8.85667e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44379e+03 1.27886e+04 7.45333e+04 -6.21599e+05 1.88288e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22493e+05 9.94848e+04 -4.23008e+05 -4.01901e+05 2.97385e+02 Pressure (bar) Constr. rmsd -1.13423e+02 0.00000e+00 Step Time 1760000 3520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60711e+03 4.58564e+03 2.88204e+03 2.73297e+02 -9.25104e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37622e+03 1.26698e+04 7.40133e+04 -6.19418e+05 1.86524e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21070e+05 9.98853e+04 -4.21185e+05 -4.01908e+05 2.98582e+02 Pressure (bar) Constr. rmsd -8.24242e+01 0.00000e+00 Step Time 1765000 3530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64007e+03 4.18404e+03 2.87679e+03 2.79968e+02 -9.65749e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49209e+03 1.29653e+04 7.40039e+04 -6.22661e+05 1.84979e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24334e+05 9.88817e+04 -4.25453e+05 -4.01753e+05 2.95582e+02 Pressure (bar) Constr. rmsd -1.64674e+02 0.00000e+00 Step Time 1770000 3540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70203e+03 4.40754e+03 2.86968e+03 2.69308e+02 -9.03557e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39775e+03 1.28486e+04 7.45083e+04 -6.21931e+05 1.84153e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22990e+05 9.89939e+04 -4.23996e+05 -4.01436e+05 2.95917e+02 Pressure (bar) Constr. rmsd 2.75090e+01 0.00000e+00 Step Time 1775000 3550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58746e+03 4.36117e+03 2.82294e+03 3.01033e+02 -8.56883e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41627e+03 1.30455e+04 7.35412e+04 -6.21418e+05 1.92182e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23277e+05 1.00302e+05 -4.22975e+05 -4.01640e+05 2.99827e+02 Pressure (bar) Constr. rmsd -1.31649e+02 0.00000e+00 Step Time 1780000 3560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77347e+03 4.54328e+03 2.86012e+03 3.12283e+02 -8.72700e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39063e+03 1.27930e+04 7.38534e+04 -6.21690e+05 1.87380e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23163e+05 1.00127e+05 -4.23036e+05 -4.01423e+05 2.99305e+02 Pressure (bar) Constr. rmsd -4.19391e+00 0.00000e+00 Step Time 1785000 3570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77377e+03 4.71635e+03 2.80556e+03 3.07104e+02 -8.77013e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37456e+03 1.26881e+04 7.46732e+04 -6.21703e+05 1.87272e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22368e+05 9.94018e+04 -4.22966e+05 -4.01551e+05 2.97137e+02 Pressure (bar) Constr. rmsd -1.21068e+02 0.00000e+00 Step Time 1790000 3580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69302e+03 4.51605e+03 2.80655e+03 2.54033e+02 -9.14368e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33847e+03 1.26338e+04 7.38336e+04 -6.20253e+05 1.83454e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22257e+05 1.00017e+05 -4.22240e+05 -4.01847e+05 2.98976e+02 Pressure (bar) Constr. rmsd -1.34942e+02 0.00000e+00 Step Time 1795000 3590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60425e+03 4.41066e+03 2.77367e+03 2.66407e+02 -9.00784e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46446e+03 1.30333e+04 7.34161e+04 -6.19916e+05 1.90621e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21942e+05 9.93039e+04 -4.22638e+05 -4.01795e+05 2.96844e+02 Pressure (bar) Constr. rmsd -1.41971e+02 0.00000e+00 Step Time 1800000 3600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68212e+03 4.40740e+03 2.76203e+03 2.84053e+02 -8.91338e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41867e+03 1.28646e+04 7.37774e+04 -6.19640e+05 1.84782e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21487e+05 9.98342e+04 -4.21653e+05 -4.01458e+05 2.98429e+02 Pressure (bar) Constr. rmsd -5.52522e+01 0.00000e+00 Step Time 1805000 3610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62603e+03 4.56331e+03 2.90466e+03 2.92630e+02 -8.89414e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37355e+03 1.27404e+04 7.43868e+04 -6.22318e+05 1.90659e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23413e+05 1.00070e+05 -4.23343e+05 -4.01067e+05 2.99135e+02 Pressure (bar) Constr. rmsd -1.43868e+02 0.00000e+00 Step Time 1810000 3620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59557e+03 4.59376e+03 2.91895e+03 2.59548e+02 -8.84192e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45052e+03 1.25317e+04 7.54563e+04 -6.23006e+05 1.88161e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23202e+05 1.00607e+05 -4.22595e+05 -4.01125e+05 3.00739e+02 Pressure (bar) Constr. rmsd 1.19754e+02 0.00000e+00 Step Time 1815000 3630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60011e+03 4.39299e+03 2.87887e+03 2.87135e+02 -9.04274e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39998e+03 1.28648e+04 7.40960e+04 -6.21039e+05 1.84958e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22574e+05 1.00371e+05 -4.22203e+05 -4.01110e+05 3.00034e+02 Pressure (bar) Constr. rmsd -1.13287e+02 0.00000e+00 Step Time 1820000 3640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64062e+03 4.40092e+03 2.75287e+03 2.39728e+02 -8.74763e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43347e+03 1.27874e+04 7.44227e+04 -6.20868e+05 1.87452e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22191e+05 1.00052e+05 -4.22139e+05 -4.01222e+05 2.99079e+02 Pressure (bar) Constr. rmsd 2.05806e+01 0.00000e+00 Step Time 1825000 3650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71750e+03 4.59340e+03 2.81389e+03 3.37465e+02 -8.57192e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41261e+03 1.25561e+04 7.48369e+04 -6.21344e+05 1.90922e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22024e+05 1.00112e+05 -4.21912e+05 -4.01004e+05 2.99259e+02 Pressure (bar) Constr. rmsd 3.46935e+01 0.00000e+00 Step Time 1830000 3660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60328e+03 4.58083e+03 2.83239e+03 3.06031e+02 -9.41859e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41821e+03 1.27613e+04 7.48792e+04 -6.22648e+05 1.81912e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23389e+05 9.96197e+04 -4.23769e+05 -4.00826e+05 2.97788e+02 Pressure (bar) Constr. rmsd -2.65948e+01 0.00000e+00 Step Time 1835000 3670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66646e+03 4.33774e+03 2.80956e+03 2.84624e+02 -8.97392e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44235e+03 1.29210e+04 7.42035e+04 -6.22054e+05 1.86474e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23421e+05 9.89806e+04 -4.24441e+05 -4.00779e+05 2.95877e+02 Pressure (bar) Constr. rmsd -4.20433e+01 0.00000e+00 Step Time 1840000 3680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60630e+03 4.59943e+03 2.85763e+03 2.66054e+02 -8.96915e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38411e+03 1.27956e+04 7.52959e+04 -6.23152e+05 1.84590e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23398e+05 9.91614e+04 -4.24236e+05 -4.00774e+05 2.96418e+02 Pressure (bar) Constr. rmsd 1.14609e+02 0.00000e+00 Step Time 1845000 3690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65415e+03 4.35603e+03 2.83975e+03 2.71960e+02 -9.30246e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40789e+03 1.29920e+04 7.47822e+04 -6.21488e+05 1.87668e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22238e+05 9.91553e+04 -4.23082e+05 -4.00793e+05 2.96400e+02 Pressure (bar) Constr. rmsd -1.04091e+01 0.00000e+00 Step Time 1850000 3700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60075e+03 4.28252e+03 2.76809e+03 2.76987e+02 -8.32175e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39927e+03 1.29623e+04 7.56968e+04 -6.23955e+05 1.78397e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24017e+05 9.99055e+04 -4.24111e+05 -4.00515e+05 2.98642e+02 Pressure (bar) Constr. rmsd 2.33565e+01 0.00000e+00 Step Time 1855000 3710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61313e+03 4.56710e+03 2.77677e+03 2.62720e+02 -8.75442e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39541e+03 1.27812e+04 7.36639e+04 -6.21063e+05 1.82397e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23054e+05 1.00210e+05 -4.22845e+05 -4.00707e+05 2.99551e+02 Pressure (bar) Constr. rmsd -1.44430e+02 0.00000e+00 Step Time 1860000 3720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74912e+03 4.52296e+03 2.75853e+03 2.78490e+02 -8.73992e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39001e+03 1.29445e+04 7.38073e+04 -6.21943e+05 1.85952e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23506e+05 1.00458e+05 -4.23048e+05 -4.00626e+05 3.00294e+02 Pressure (bar) Constr. rmsd -2.28265e+02 0.00000e+00 Step Time 1865000 3730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69195e+03 4.49154e+03 2.72028e+03 2.63875e+02 -9.14715e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44904e+03 1.29954e+04 7.46121e+04 -6.21817e+05 1.92138e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22586e+05 9.91956e+04 -4.23391e+05 -4.00340e+05 2.96520e+02 Pressure (bar) Constr. rmsd 8.88922e+01 0.00000e+00 Step Time 1870000 3740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60785e+03 4.41278e+03 2.78238e+03 2.96118e+02 -8.11726e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42591e+03 1.28583e+04 7.47218e+04 -6.21656e+05 1.88223e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22480e+05 9.90838e+04 -4.23396e+05 -4.00534e+05 2.96186e+02 Pressure (bar) Constr. rmsd 7.48216e+01 0.00000e+00 Step Time 1875000 3750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67861e+03 4.39214e+03 2.78230e+03 2.62036e+02 -8.47192e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44560e+03 1.29084e+04 7.45182e+04 -6.22022e+05 1.83816e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23044e+05 9.93189e+04 -4.23725e+05 -4.00239e+05 2.96889e+02 Pressure (bar) Constr. rmsd 8.95325e+01 0.00000e+00 Step Time 1880000 3760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57018e+03 4.37081e+03 2.80589e+03 2.91308e+02 -9.22488e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40208e+03 1.29411e+04 7.46538e+04 -6.22539e+05 1.85468e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23572e+05 9.95223e+04 -4.24050e+05 -4.00096e+05 2.97497e+02 Pressure (bar) Constr. rmsd 6.63094e+01 0.00000e+00 Step Time 1885000 3770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59254e+03 4.22427e+03 2.84416e+03 2.61926e+02 -9.35567e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37918e+03 1.29957e+04 7.51014e+04 -6.22970e+05 1.90078e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23605e+05 9.94082e+04 -4.24197e+05 -4.00293e+05 2.97156e+02 Pressure (bar) Constr. rmsd 1.16857e+01 0.00000e+00 Step Time 1890000 3780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67631e+03 4.45154e+03 2.87092e+03 2.79352e+02 -9.15914e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37925e+03 1.27570e+04 7.37050e+04 -6.19975e+05 1.87942e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21892e+05 1.00384e+05 -4.21508e+05 -4.00302e+05 3.00073e+02 Pressure (bar) Constr. rmsd -1.41072e+02 0.00000e+00 Step Time 1895000 3790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64115e+03 4.31321e+03 2.83956e+03 2.88958e+02 -8.96509e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41785e+03 1.29951e+04 7.46076e+04 -6.22648e+05 1.85486e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23586e+05 9.87826e+04 -4.24803e+05 -4.00307e+05 2.95286e+02 Pressure (bar) Constr. rmsd -1.21835e+02 0.00000e+00 Step Time 1900000 3800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72706e+03 4.53172e+03 2.92171e+03 2.96006e+02 -8.94341e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43986e+03 1.30176e+04 7.42913e+04 -6.21447e+05 1.84542e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22270e+05 9.97108e+04 -4.22560e+05 -4.00147e+05 2.98060e+02 Pressure (bar) Constr. rmsd -1.10968e+02 0.00000e+00 Step Time 1905000 3810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65047e+03 4.04694e+03 2.78190e+03 2.65729e+02 -8.61773e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44301e+03 1.31438e+04 7.46968e+04 -6.22611e+05 1.79403e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23650e+05 9.92964e+04 -4.24354e+05 -3.99932e+05 2.96821e+02 Pressure (bar) Constr. rmsd -1.66872e+01 0.00000e+00 Step Time 1910000 3820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75938e+03 4.34371e+03 2.81147e+03 2.40169e+02 -9.21909e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33390e+03 1.28133e+04 7.56697e+04 -6.22572e+05 1.92188e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22600e+05 9.96181e+04 -4.22982e+05 -3.99782e+05 2.97783e+02 Pressure (bar) Constr. rmsd 1.55152e+01 0.00000e+00 Step Time 1915000 3830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59292e+03 4.50632e+03 2.77300e+03 2.94535e+02 -8.73766e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42202e+03 1.29066e+04 7.38661e+04 -6.19860e+05 1.80738e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21565e+05 9.93670e+04 -4.22198e+05 -3.99987e+05 2.97032e+02 Pressure (bar) Constr. rmsd -4.66948e+01 0.00000e+00 Step Time 1920000 3840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66675e+03 4.47821e+03 2.77966e+03 3.00783e+02 -9.19697e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39641e+03 1.28057e+04 7.38616e+04 -6.21360e+05 1.93457e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23056e+05 9.98972e+04 -4.23159e+05 -3.99659e+05 2.98617e+02 Pressure (bar) Constr. rmsd -4.25931e+01 0.00000e+00 Step Time 1925000 3850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65538e+03 4.42648e+03 2.82250e+03 2.96454e+02 -8.96063e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36204e+03 1.29958e+04 7.37840e+04 -6.20053e+05 1.84704e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21759e+05 9.95450e+04 -4.22214e+05 -3.99738e+05 2.97565e+02 Pressure (bar) Constr. rmsd -1.73854e+02 0.00000e+00 Step Time 1930000 3860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62649e+03 4.39402e+03 2.82797e+03 2.62466e+02 -8.88462e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41138e+03 1.29935e+04 7.44276e+04 -6.21269e+05 1.85913e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22355e+05 9.92806e+04 -4.23074e+05 -3.99905e+05 2.96774e+02 Pressure (bar) Constr. rmsd -1.09051e+02 0.00000e+00 Step Time 1935000 3870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61825e+03 4.42055e+03 2.84728e+03 3.32217e+02 -9.12785e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38675e+03 1.28003e+04 7.47261e+04 -6.21576e+05 1.89447e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22463e+05 9.92171e+04 -4.23246e+05 -3.99679e+05 2.96584e+02 Pressure (bar) Constr. rmsd 6.85183e+00 0.00000e+00 Step Time 1940000 3880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66354e+03 4.35456e+03 2.86452e+03 3.08589e+02 -8.90964e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41667e+03 1.30127e+04 7.43739e+04 -6.20475e+05 1.95060e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21421e+05 9.89648e+04 -4.22456e+05 -3.99377e+05 2.95830e+02 Pressure (bar) Constr. rmsd 6.08326e+01 0.00000e+00 Step Time 1945000 3890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57116e+03 4.37433e+03 2.74254e+03 3.14347e+02 -8.71313e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43253e+03 1.30516e+04 7.47886e+04 -6.22440e+05 1.85497e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23181e+05 9.95115e+04 -4.23670e+05 -3.99412e+05 2.97464e+02 Pressure (bar) Constr. rmsd 1.39358e+02 0.00000e+00 Step Time 1950000 3900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68232e+03 4.48156e+03 2.79381e+03 2.28532e+02 -9.02080e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37101e+03 1.27940e+04 7.52635e+04 -6.22681e+05 1.90046e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23068e+05 9.96179e+04 -4.23450e+05 -3.99491e+05 2.97782e+02 Pressure (bar) Constr. rmsd 1.25314e+02 0.00000e+00 Step Time 1955000 3910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62056e+03 4.76204e+03 2.83399e+03 2.90870e+02 -8.87997e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37144e+03 1.29414e+04 7.50321e+04 -6.21959e+05 1.80066e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22194e+05 9.97346e+04 -4.22459e+05 -3.99578e+05 2.98131e+02 Pressure (bar) Constr. rmsd 2.38414e+01 0.00000e+00 Step Time 1960000 3920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59607e+03 4.55809e+03 2.81346e+03 2.55420e+02 -8.48066e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38860e+03 1.27758e+04 7.49093e+04 -6.22413e+05 1.86556e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23099e+05 1.00533e+05 -4.22566e+05 -3.99734e+05 3.00517e+02 Pressure (bar) Constr. rmsd 8.20345e+01 0.00000e+00 Writing checkpoint, step 1963800 at Tue May 12 14:01:08 2026 Step Time 1965000 3930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59608e+03 4.62574e+03 2.84456e+03 3.11686e+02 -8.86583e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40188e+03 1.27110e+04 7.58355e+04 -6.24803e+05 1.86997e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24493e+05 1.00434e+05 -4.24060e+05 -3.99424e+05 3.00221e+02 Pressure (bar) Constr. rmsd 3.80294e+00 0.00000e+00 Step Time 1970000 3940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61823e+03 4.53958e+03 2.82021e+03 2.90465e+02 -9.35639e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39711e+03 1.28809e+04 7.43865e+04 -6.20447e+05 1.89193e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21558e+05 9.95748e+04 -4.21983e+05 -3.99511e+05 2.97654e+02 Pressure (bar) Constr. rmsd -7.84171e+00 0.00000e+00 Step Time 1975000 3950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60735e+03 4.38271e+03 2.83856e+03 3.17858e+02 -9.22981e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39522e+03 1.28740e+04 7.26811e+04 -6.19273e+05 1.88017e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22219e+05 9.98398e+04 -4.22379e+05 -3.99097e+05 2.98446e+02 Pressure (bar) Constr. rmsd -1.87616e+02 0.00000e+00 Step Time 1980000 3960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68336e+03 4.31407e+03 2.82403e+03 2.77208e+02 -9.11050e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40445e+03 1.29940e+04 7.44321e+04 -6.20792e+05 1.91508e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21859e+05 9.97071e+04 -4.22152e+05 -3.99180e+05 2.98049e+02 Pressure (bar) Constr. rmsd -9.47655e+01 0.00000e+00 Step Time 1985000 3970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71366e+03 4.35801e+03 2.79965e+03 2.74844e+02 -9.49801e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36596e+03 1.28517e+04 7.46503e+04 -6.23421e+05 1.82556e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24531e+05 9.95101e+04 -4.25021e+05 -3.99003e+05 2.97460e+02 Pressure (bar) Constr. rmsd -1.65769e+02 0.00000e+00 Step Time 1990000 3980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67960e+03 4.51936e+03 2.78569e+03 2.78470e+02 -9.20029e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36788e+03 1.28916e+04 7.42098e+04 -6.22903e+05 1.86194e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24228e+05 1.00113e+05 -4.24115e+05 -3.98940e+05 2.99264e+02 Pressure (bar) Constr. rmsd -1.66492e+02 0.00000e+00 Step Time 1995000 3990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76804e+03 4.40446e+03 2.80411e+03 2.63251e+02 -9.16764e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38670e+03 1.28323e+04 7.47616e+04 -6.22446e+05 1.84672e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23295e+05 9.95642e+04 -4.23731e+05 -3.98939e+05 2.97622e+02 Pressure (bar) Constr. rmsd -6.66384e+01 0.00000e+00 Step Time 2000000 4000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58418e+03 4.34495e+03 2.90171e+03 3.13342e+02 -9.20134e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43116e+03 1.28510e+04 7.37920e+04 -6.22064e+05 1.81716e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23949e+05 9.98655e+04 -4.24084e+05 -3.98919e+05 2.98523e+02 Pressure (bar) Constr. rmsd -2.39713e+02 0.00000e+00 Step Time 2005000 4010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62627e+03 4.59781e+03 2.77008e+03 2.93175e+02 -8.49360e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41503e+03 1.27995e+04 7.50645e+04 -6.21988e+05 1.87310e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22398e+05 9.99454e+04 -4.22453e+05 -3.99020e+05 2.98761e+02 Pressure (bar) Constr. rmsd 2.69858e+01 0.00000e+00 Step Time 2010000 4020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68218e+03 4.37288e+03 2.86475e+03 2.65798e+02 -9.28242e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40481e+03 1.28028e+04 7.48017e+04 -6.20887e+05 1.79090e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21830e+05 1.00106e+05 -4.21724e+05 -3.98902e+05 2.99241e+02 Pressure (bar) Constr. rmsd 4.84039e+01 0.00000e+00 Step Time 2015000 4030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55856e+03 4.43377e+03 2.76791e+03 3.01028e+02 -9.10509e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38960e+03 1.29119e+04 7.36933e+04 -6.20691e+05 1.79541e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22750e+05 9.99080e+04 -4.22842e+05 -3.98802e+05 2.98650e+02 Pressure (bar) Constr. rmsd -2.32088e+02 0.00000e+00 Step Time 2020000 4040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58863e+03 4.56499e+03 2.88333e+03 2.48444e+02 -8.85808e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44327e+03 1.30131e+04 7.31356e+04 -6.19605e+05 1.94455e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21669e+05 9.92544e+04 -4.22415e+05 -3.98544e+05 2.96696e+02 Pressure (bar) Constr. rmsd -1.99324e+02 0.00000e+00 Step Time 2025000 4050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53014e+03 4.40917e+03 2.91633e+03 2.93412e+02 -9.42787e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45452e+03 1.29588e+04 7.43033e+04 -6.21676e+05 1.90251e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22850e+05 9.96659e+04 -4.23184e+05 -3.98532e+05 2.97926e+02 Pressure (bar) Constr. rmsd -1.24695e+01 0.00000e+00 Step Time 2030000 4060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61362e+03 4.27152e+03 2.88760e+03 2.76645e+02 -9.24177e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41790e+03 1.28239e+04 7.39845e+04 -6.21381e+05 1.85902e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23170e+05 9.93628e+04 -4.23807e+05 -3.98435e+05 2.97020e+02 Pressure (bar) Constr. rmsd -2.46779e+02 0.00000e+00 Step Time 2035000 4070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70251e+03 4.33767e+03 2.85312e+03 3.04425e+02 -8.64347e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46161e+03 1.29614e+04 7.57812e+04 -6.23152e+05 1.87132e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22743e+05 9.99899e+04 -4.22754e+05 -3.98582e+05 2.98894e+02 Pressure (bar) Constr. rmsd 1.84004e+02 0.00000e+00 Step Time 2040000 4080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65006e+03 4.34061e+03 2.83664e+03 2.75614e+02 -8.80576e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43480e+03 1.33299e+04 7.49999e+04 -6.22908e+05 1.86077e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23061e+05 9.92192e+04 -4.23842e+05 -3.98330e+05 2.96591e+02 Pressure (bar) Constr. rmsd -5.61510e+01 0.00000e+00 Step Time 2045000 4090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70391e+03 4.31859e+03 2.81135e+03 2.73942e+02 -9.00066e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39179e+03 1.30491e+04 7.49954e+04 -6.22280e+05 1.93074e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22705e+05 1.00107e+05 -4.22598e+05 -3.98219e+05 2.99244e+02 Pressure (bar) Constr. rmsd 8.36904e+01 0.00000e+00 Step Time 2050000 4100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79410e+03 4.42484e+03 2.80497e+03 3.12431e+02 -8.92653e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40444e+03 1.27493e+04 7.46939e+04 -6.21334e+05 1.90738e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22135e+05 9.95143e+04 -4.22621e+05 -3.98241e+05 2.97473e+02 Pressure (bar) Constr. rmsd -5.58873e+01 0.00000e+00 Step Time 2055000 4110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69193e+03 4.56603e+03 2.88001e+03 3.00124e+02 -9.25595e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41589e+03 1.28234e+04 7.48106e+04 -6.21587e+05 1.84227e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22183e+05 1.00917e+05 -4.21266e+05 -3.97882e+05 3.01665e+02 Pressure (bar) Constr. rmsd 6.46102e+01 0.00000e+00 Step Time 2060000 4120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64393e+03 4.35911e+03 2.83038e+03 2.90289e+02 -9.69604e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42550e+03 1.30058e+04 7.47071e+04 -6.22946e+05 1.83972e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23814e+05 9.98143e+04 -4.24000e+05 -3.97953e+05 2.98370e+02 Pressure (bar) Constr. rmsd -7.47393e+01 0.00000e+00 Step Time 2065000 4130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67841e+03 4.42630e+03 2.88625e+03 2.43600e+02 -9.10944e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41042e+03 1.28145e+04 7.30789e+04 -6.20561e+05 1.87524e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23058e+05 9.89394e+04 -4.24119e+05 -3.97741e+05 2.95754e+02 Pressure (bar) Constr. rmsd -1.82846e+02 0.00000e+00 Step Time 2070000 4140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64538e+03 4.39797e+03 2.83959e+03 3.12520e+02 -9.08903e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40374e+03 1.29587e+04 7.40555e+04 -6.20952e+05 1.87157e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22376e+05 9.97255e+04 -4.22651e+05 -3.97937e+05 2.98104e+02 Pressure (bar) Constr. rmsd -7.38128e+01 0.00000e+00 Step Time 2075000 4150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59494e+03 4.43958e+03 2.80190e+03 2.92228e+02 -8.95864e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36705e+03 1.28404e+04 7.51921e+04 -6.23448e+05 1.85507e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23961e+05 9.90242e+04 -4.24936e+05 -3.97755e+05 2.96008e+02 Pressure (bar) Constr. rmsd 1.59162e+02 0.00000e+00 Step Time 2080000 4160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62208e+03 4.56417e+03 2.79979e+03 2.78505e+02 -8.62401e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35618e+03 1.26507e+04 7.34334e+04 -6.20795e+05 1.87869e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23074e+05 9.95895e+04 -4.23484e+05 -3.97727e+05 2.97698e+02 Pressure (bar) Constr. rmsd -1.92502e+02 0.00000e+00 Step Time 2085000 4170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62622e+03 4.47155e+03 2.81276e+03 2.29355e+02 -8.68525e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49342e+03 1.29746e+04 7.41797e+04 -6.22008e+05 1.86281e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23226e+05 1.00407e+05 -4.22818e+05 -3.97313e+05 3.00143e+02 Pressure (bar) Constr. rmsd 1.99206e+01 0.00000e+00 Step Time 2090000 4180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63837e+03 4.48990e+03 2.81013e+03 2.64357e+02 -9.37289e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37224e+03 1.28079e+04 7.47941e+04 -6.21618e+05 1.83057e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22547e+05 1.00793e+05 -4.21754e+05 -3.97567e+05 3.01296e+02 Pressure (bar) Constr. rmsd 4.73872e+01 0.00000e+00 Step Time 2095000 4190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61643e+03 4.40722e+03 2.82749e+03 3.31143e+02 -8.93494e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43057e+03 1.28529e+04 7.53092e+04 -6.22767e+05 1.84585e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23040e+05 1.00080e+05 -4.22960e+05 -3.97191e+05 2.99163e+02 Pressure (bar) Constr. rmsd 1.40682e+02 0.00000e+00 Step Time 2100000 4200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64457e+03 4.35093e+03 2.77184e+03 2.79175e+02 -9.21494e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42325e+03 1.29684e+04 7.57022e+04 -6.23606e+05 1.84268e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23545e+05 9.98086e+04 -4.23736e+05 -3.97503e+05 2.98353e+02 Pressure (bar) Constr. rmsd 1.56815e+02 0.00000e+00 Step Time 2105000 4210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57599e+03 4.47992e+03 2.80750e+03 2.83241e+02 -9.29442e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38814e+03 1.27442e+04 7.43543e+04 -6.20187e+05 1.89666e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21586e+05 9.95846e+04 -4.22002e+05 -3.97420e+05 2.97683e+02 Pressure (bar) Constr. rmsd 8.56860e+01 0.00000e+00 Step Time 2110000 4220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60116e+03 4.43598e+03 2.82362e+03 2.42993e+02 -9.20275e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41546e+03 1.27523e+04 7.43475e+04 -6.20676e+05 1.80378e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22173e+05 9.96009e+04 -4.22572e+05 -3.97605e+05 2.97732e+02 Pressure (bar) Constr. rmsd 2.26394e+01 0.00000e+00 Step Time 2115000 4230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60114e+03 4.36659e+03 2.89091e+03 3.17210e+02 -9.30412e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42584e+03 1.31678e+04 7.56969e+04 -6.23504e+05 1.84698e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23121e+05 1.00385e+05 -4.22736e+05 -3.97511e+05 3.00075e+02 Pressure (bar) Constr. rmsd 6.93579e+01 0.00000e+00 Step Time 2120000 4240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73962e+03 4.51227e+03 2.80639e+03 2.80074e+02 -8.66649e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40612e+03 1.26551e+04 7.53240e+04 -6.22388e+05 1.85316e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22678e+05 1.00652e+05 -4.22026e+05 -3.97174e+05 3.00873e+02 Pressure (bar) Constr. rmsd 7.34960e+01 0.00000e+00 Step Time 2125000 4250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64728e+03 4.44129e+03 2.88399e+03 3.20686e+02 -9.07425e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46595e+03 1.26781e+04 7.54761e+04 -6.21958e+05 1.84146e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22110e+05 9.94856e+04 -4.22625e+05 -3.97190e+05 2.97387e+02 Pressure (bar) Constr. rmsd 1.96481e+02 0.00000e+00 Step Time 2130000 4260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74384e+03 4.40224e+03 2.89661e+03 2.86849e+02 -8.83782e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44904e+03 1.26699e+04 7.47815e+04 -6.21318e+05 1.85952e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22112e+05 9.93001e+04 -4.22812e+05 -3.97154e+05 2.96833e+02 Pressure (bar) Constr. rmsd -1.12260e+01 0.00000e+00 Step Time 2135000 4270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65928e+03 4.53507e+03 2.81361e+03 2.70540e+02 -9.16588e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38361e+03 1.27093e+04 7.37711e+04 -6.22308e+05 1.90517e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24177e+05 9.97834e+04 -4.24394e+05 -3.97024e+05 2.98277e+02 Pressure (bar) Constr. rmsd -2.33442e+02 0.00000e+00 Step Time 2140000 4280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61542e+03 4.36657e+03 2.82236e+03 2.99840e+02 -8.97745e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49214e+03 1.28616e+04 7.42937e+04 -6.21675e+05 1.87306e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22948e+05 9.90198e+04 -4.23928e+05 -3.96848e+05 2.95995e+02 Pressure (bar) Constr. rmsd 3.73705e+01 0.00000e+00 Step Time 2145000 4290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61627e+03 4.42217e+03 2.72380e+03 2.64561e+02 -8.49663e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40371e+03 1.26125e+04 7.37937e+04 -6.20432e+05 1.89780e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22547e+05 9.97744e+04 -4.22773e+05 -3.96822e+05 2.98250e+02 Pressure (bar) Constr. rmsd 3.10576e+00 0.00000e+00 Step Time 2150000 4300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60645e+03 4.32922e+03 2.87495e+03 2.77391e+02 -9.29453e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51294e+03 1.28989e+04 7.42478e+04 -6.21314e+05 1.85441e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22641e+05 9.98352e+04 -4.22806e+05 -3.96874e+05 2.98432e+02 Pressure (bar) Constr. rmsd 1.09869e+02 0.00000e+00 Step Time 2155000 4310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64539e+03 4.26447e+03 2.92884e+03 2.67947e+02 -9.18042e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42683e+03 1.28909e+04 7.52090e+04 -6.21185e+05 1.82165e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21648e+05 1.00067e+05 -4.21580e+05 -3.96799e+05 2.99126e+02 Pressure (bar) Constr. rmsd 1.36958e+02 0.00000e+00 Step Time 2160000 4320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66480e+03 4.36941e+03 2.90317e+03 2.79622e+02 -9.05097e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49330e+03 1.26552e+04 7.59954e+04 -6.23580e+05 1.84658e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23278e+05 1.00035e+05 -4.23242e+05 -3.96448e+05 2.99030e+02 Pressure (bar) Constr. rmsd 3.78024e+02 0.00000e+00 Step Time 2165000 4330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67997e+03 4.51292e+03 2.80928e+03 3.11494e+02 -9.11950e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33809e+03 1.28689e+04 7.37058e+04 -6.19640e+05 1.91671e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21409e+05 9.96371e+04 -4.21772e+05 -3.96834e+05 2.97840e+02 Pressure (bar) Constr. rmsd -1.70183e+02 0.00000e+00 Step Time 2170000 4340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68349e+03 4.64571e+03 2.81889e+03 3.18737e+02 -9.06659e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41655e+03 1.24907e+04 7.46309e+04 -6.21408e+05 1.93737e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22372e+05 1.00075e+05 -4.22297e+05 -3.96509e+05 2.99149e+02 Pressure (bar) Constr. rmsd 8.07004e+01 0.00000e+00 Step Time 2175000 4350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70287e+03 4.46456e+03 2.80733e+03 2.69312e+02 -8.67936e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38602e+03 1.25846e+04 7.62391e+04 -6.24180e+05 1.79217e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23802e+05 9.97932e+04 -4.24009e+05 -3.96829e+05 2.98307e+02 Pressure (bar) Constr. rmsd 9.25776e+01 0.00000e+00 Step Time 2180000 4360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66261e+03 4.52829e+03 2.77534e+03 2.39667e+02 -9.07372e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45198e+03 1.25602e+04 7.46153e+04 -6.22017e+05 1.76939e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23322e+05 9.97185e+04 -4.23603e+05 -3.96505e+05 2.98083e+02 Pressure (bar) Constr. rmsd -1.23252e+02 0.00000e+00 Step Time 2185000 4370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71385e+03 4.53155e+03 2.80039e+03 2.98389e+02 -8.81888e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43358e+03 1.27295e+04 7.36784e+04 -6.20836e+05 1.77217e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22760e+05 9.92643e+04 -4.23496e+05 -3.96620e+05 2.96725e+02 Pressure (bar) Constr. rmsd -1.45848e+02 0.00000e+00 Step Time 2190000 4380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63458e+03 4.47159e+03 2.84420e+03 2.65587e+02 -9.50083e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36392e+03 1.27772e+04 7.47987e+04 -6.21059e+05 1.84756e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22006e+05 9.92970e+04 -4.22709e+05 -3.96768e+05 2.96823e+02 Pressure (bar) Constr. rmsd -4.85405e+01 0.00000e+00 Step Time 2195000 4390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58128e+03 4.29941e+03 2.80755e+03 2.95190e+02 -9.10215e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48400e+03 1.26962e+04 7.46292e+04 -6.22550e+05 1.84758e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23820e+05 1.00130e+05 -4.23690e+05 -3.96225e+05 2.99312e+02 Pressure (bar) Constr. rmsd 9.38198e+01 0.00000e+00 Step Time 2200000 4400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65583e+03 4.33452e+03 2.83939e+03 2.49438e+02 -8.99328e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42766e+03 1.27534e+04 7.50858e+04 -6.22658e+05 1.93492e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23276e+05 1.00030e+05 -4.23247e+05 -3.96497e+05 2.99014e+02 Pressure (bar) Constr. rmsd 5.10009e+01 0.00000e+00 Step Time 2205000 4410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72503e+03 4.37844e+03 2.89070e+03 2.83388e+02 -8.85240e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42628e+03 1.26994e+04 7.49554e+04 -6.22449e+05 1.93613e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23040e+05 9.99353e+04 -4.23104e+05 -3.96274e+05 2.98731e+02 Pressure (bar) Constr. rmsd -5.23840e+01 0.00000e+00 Step Time 2210000 4420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70326e+03 4.43819e+03 2.87930e+03 2.58554e+02 -8.95048e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43732e+03 1.26308e+04 7.33159e+04 -6.20690e+05 1.84611e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23075e+05 1.00134e+05 -4.22941e+05 -3.96301e+05 2.99325e+02 Pressure (bar) Constr. rmsd -2.80219e+02 0.00000e+00 Step Time 2215000 4430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55727e+03 4.28380e+03 2.79148e+03 2.62944e+02 -8.96862e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45200e+03 1.27262e+04 7.39746e+04 -6.20867e+05 1.80950e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22906e+05 1.00460e+05 -4.22446e+05 -3.96169e+05 3.00301e+02 Pressure (bar) Constr. rmsd -7.43126e+01 0.00000e+00 Step Time 2220000 4440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59322e+03 4.45872e+03 2.91477e+03 3.20256e+02 -9.01465e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37589e+03 1.29806e+04 7.41545e+04 -6.21840e+05 1.90141e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23042e+05 9.96575e+04 -4.23385e+05 -3.95885e+05 2.97901e+02 Pressure (bar) Constr. rmsd -1.27539e+02 0.00000e+00 Step Time 2225000 4450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70263e+03 4.52980e+03 2.86813e+03 2.69901e+02 -9.30310e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39828e+03 1.29428e+04 7.32674e+04 -6.20174e+05 1.83115e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22294e+05 9.94667e+04 -4.22827e+05 -3.95922e+05 2.97331e+02 Pressure (bar) Constr. rmsd -2.30299e+02 0.00000e+00 Step Time 2230000 4460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63338e+03 4.48515e+03 2.78663e+03 2.85011e+02 -8.89846e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45670e+03 1.26232e+04 7.51254e+04 -6.22024e+05 1.81988e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22699e+05 9.91852e+04 -4.23514e+05 -3.95743e+05 2.96489e+02 Pressure (bar) Constr. rmsd 9.23874e+01 0.00000e+00 Step Time 2235000 4470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69818e+03 4.53780e+03 2.81778e+03 2.80754e+02 -8.64510e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41227e+03 1.25618e+04 7.49242e+04 -6.21508e+05 1.94941e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22190e+05 9.96241e+04 -4.22566e+05 -3.95701e+05 2.97801e+02 Pressure (bar) Constr. rmsd 4.34477e+01 0.00000e+00 Step Time 2240000 4480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54428e+03 4.34529e+03 2.77654e+03 2.87851e+02 -8.84418e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51142e+03 1.27286e+04 7.48383e+04 -6.22564e+05 1.89285e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23524e+05 9.97058e+04 -4.23818e+05 -3.95458e+05 2.98045e+02 Pressure (bar) Constr. rmsd 6.01145e+01 0.00000e+00 Step Time 2245000 4490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.47616e+03 4.44195e+03 2.77010e+03 2.60565e+02 -8.98022e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39521e+03 1.27433e+04 7.40303e+04 -6.22328e+05 1.93665e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24172e+05 9.97456e+04 -4.24426e+05 -3.95526e+05 2.98164e+02 Pressure (bar) Constr. rmsd -1.03224e+02 0.00000e+00 Step Time 2250000 4500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63761e+03 4.38834e+03 2.79680e+03 2.94125e+02 -9.28915e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44071e+03 1.29393e+04 7.42930e+04 -6.22786e+05 1.89202e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24033e+05 9.95788e+04 -4.24454e+05 -3.95380e+05 2.97666e+02 Pressure (bar) Constr. rmsd -1.82386e+01 0.00000e+00 Step Time 2255000 4510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52241e+03 4.37730e+03 2.87789e+03 2.84200e+02 -8.93978e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45866e+03 1.28966e+04 7.54170e+04 -6.23453e+05 1.86179e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23651e+05 1.00173e+05 -4.23479e+05 -3.95495e+05 2.99441e+02 Pressure (bar) Constr. rmsd 6.13045e+01 0.00000e+00 Step Time 2260000 4520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63339e+03 4.39066e+03 2.84226e+03 2.76510e+02 -8.33751e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41396e+03 1.26237e+04 7.45480e+04 -6.21245e+05 1.86147e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22488e+05 1.00141e+05 -4.22347e+05 -3.95039e+05 2.99347e+02 Pressure (bar) Constr. rmsd 1.64760e+02 0.00000e+00 Step Time 2265000 4530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53780e+03 4.45404e+03 2.83444e+03 2.93582e+02 -9.09694e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43403e+03 1.26580e+04 7.44233e+04 -6.21988e+05 1.86606e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23397e+05 9.96094e+04 -4.23787e+05 -3.95066e+05 2.97757e+02 Pressure (bar) Constr. rmsd 3.59368e+00 0.00000e+00 Step Time 2270000 4540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61496e+03 4.38339e+03 2.76182e+03 3.01602e+02 -8.99039e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40622e+03 1.27329e+04 7.49825e+04 -6.21991e+05 1.90942e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22798e+05 9.94948e+04 -4.23303e+05 -3.95419e+05 2.97415e+02 Pressure (bar) Constr. rmsd -2.86330e+01 0.00000e+00 Step Time 2275000 4550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70676e+03 4.46370e+03 2.89879e+03 2.55768e+02 -9.06768e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40456e+03 1.24644e+04 7.50425e+04 -6.22234e+05 1.92277e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22981e+05 9.94342e+04 -4.23547e+05 -3.95268e+05 2.97233e+02 Pressure (bar) Constr. rmsd 4.05372e+01 0.00000e+00 Step Time 2280000 4560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57949e+03 4.34911e+03 2.82089e+03 2.91526e+02 -8.75433e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39796e+03 1.28007e+04 7.51001e+04 -6.23732e+05 1.80870e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24459e+05 9.95203e+04 -4.24939e+05 -3.95242e+05 2.97491e+02 Pressure (bar) Constr. rmsd 1.82880e+01 0.00000e+00 Step Time 2285000 4570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60592e+03 4.14192e+03 2.83057e+03 2.50751e+02 -9.21231e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47336e+03 1.27737e+04 7.51611e+04 -6.23407e+05 1.88758e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24203e+05 9.98799e+04 -4.24323e+05 -3.95492e+05 2.98566e+02 Pressure (bar) Constr. rmsd -2.40663e+01 0.00000e+00 Step Time 2290000 4580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.45587e+03 4.55984e+03 2.72962e+03 2.78816e+02 -8.78275e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47731e+03 1.27205e+04 7.47523e+04 -6.20923e+05 1.90636e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21921e+05 9.99643e+04 -4.21957e+05 -3.94978e+05 2.98818e+02 Pressure (bar) Constr. rmsd 2.12395e+02 0.00000e+00 Step Time 2295000 4590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61858e+03 4.27215e+03 2.82629e+03 3.03832e+02 -8.40484e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38642e+03 1.26656e+04 7.47931e+04 -6.21998e+05 1.87736e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23095e+05 9.94928e+04 -4.23602e+05 -3.95029e+05 2.97409e+02 Pressure (bar) Constr. rmsd -8.34559e+01 0.00000e+00 Step Time 2300000 4600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55488e+03 4.28062e+03 2.73477e+03 2.67684e+02 -8.65226e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50002e+03 1.30918e+04 7.65182e+04 -6.23883e+05 1.85579e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22945e+05 9.99583e+04 -4.22987e+05 -3.94763e+05 2.98800e+02 Pressure (bar) Constr. rmsd 2.69617e+02 0.00000e+00 Step Time 2305000 4610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72159e+03 4.56918e+03 2.79749e+03 2.75037e+02 -8.84648e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34501e+03 1.27526e+04 7.43246e+04 -6.20937e+05 1.89321e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22143e+05 9.91755e+04 -4.22967e+05 -3.94745e+05 2.96460e+02 Pressure (bar) Constr. rmsd -7.40005e+01 0.00000e+00 Step Time 2310000 4620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68139e+03 4.32064e+03 2.86599e+03 2.98870e+02 -8.79874e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43461e+03 1.27599e+04 7.55833e+04 -6.23917e+05 1.86913e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23983e+05 9.89972e+04 -4.24986e+05 -3.94625e+05 2.95927e+02 Pressure (bar) Constr. rmsd 2.81300e+01 0.00000e+00 Step Time 2315000 4630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74317e+03 4.35791e+03 2.81915e+03 2.75644e+02 -8.78948e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39033e+03 1.27571e+04 7.50728e+04 -6.22565e+05 1.85061e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23178e+05 1.00407e+05 -4.22771e+05 -3.94896e+05 3.00140e+02 Pressure (bar) Constr. rmsd -3.43018e+01 0.00000e+00 Step Time 2320000 4640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69381e+03 4.48242e+03 2.81627e+03 2.63919e+02 -9.15027e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36021e+03 1.25162e+04 7.42301e+04 -6.20174e+05 1.84588e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21880e+05 1.00190e+05 -4.21690e+05 -3.94806e+05 2.99492e+02 Pressure (bar) Constr. rmsd -4.27404e+01 0.00000e+00 Step Time 2325000 4650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63749e+03 4.46580e+03 2.80503e+03 2.80695e+02 -9.15993e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36855e+03 1.25081e+04 7.41657e+04 -6.20625e+05 1.81844e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22492e+05 9.96572e+04 -4.22834e+05 -3.94507e+05 2.97900e+02 Pressure (bar) Constr. rmsd 5.83755e+00 0.00000e+00 Step Time 2330000 4660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58086e+03 4.28560e+03 2.78107e+03 2.96947e+02 -8.46555e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46268e+03 1.28188e+04 7.41349e+04 -6.20849e+05 1.91566e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22419e+05 1.00251e+05 -4.22168e+05 -3.94623e+05 2.99675e+02 Pressure (bar) Constr. rmsd 2.77218e+01 0.00000e+00 Step Time 2335000 4670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62540e+03 4.66943e+03 2.74749e+03 3.16363e+02 -8.87272e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40232e+03 1.25792e+04 7.58994e+04 -6.23275e+05 1.83120e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23091e+05 9.96250e+04 -4.23466e+05 -3.94552e+05 2.97804e+02 Pressure (bar) Constr. rmsd 5.89419e+01 0.00000e+00 Step Time 2340000 4680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57188e+03 4.33639e+03 2.83464e+03 2.80705e+02 -8.48763e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41710e+03 1.28850e+04 7.44328e+04 -6.22204e+05 1.82951e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23465e+05 9.99141e+04 -4.23551e+05 -3.94507e+05 2.98668e+02 Pressure (bar) Constr. rmsd -3.39422e+01 0.00000e+00 Step Time 2345000 4690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58960e+03 4.45607e+03 2.81696e+03 3.06660e+02 -9.29179e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47939e+03 1.27257e+04 7.66141e+04 -6.23106e+05 1.86051e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22187e+05 9.93147e+04 -4.22872e+05 -3.94156e+05 2.96876e+02 Pressure (bar) Constr. rmsd 4.65923e+02 0.00000e+00 Step Time 2350000 4700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66422e+03 4.39174e+03 2.81520e+03 2.70385e+02 -8.89572e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44493e+03 1.27076e+04 7.39543e+04 -6.20436e+05 1.85135e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22226e+05 9.98755e+04 -4.22350e+05 -3.94233e+05 2.98553e+02 Pressure (bar) Constr. rmsd -7.99529e+01 0.00000e+00 Step Time 2355000 4710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57322e+03 4.30387e+03 2.82597e+03 2.63735e+02 -9.06570e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40305e+03 1.28532e+04 7.44296e+04 -6.21612e+05 1.87212e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22993e+05 9.96924e+04 -4.23301e+05 -3.94274e+05 2.98005e+02 Pressure (bar) Constr. rmsd -4.27513e+01 0.00000e+00 Step Time 2360000 4720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.47855e+03 4.41919e+03 2.76302e+03 3.06497e+02 -9.19858e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38638e+03 1.26655e+04 7.49441e+04 -6.21915e+05 1.87917e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22992e+05 9.93561e+04 -4.23636e+05 -3.94371e+05 2.97000e+02 Pressure (bar) Constr. rmsd -1.05445e+02 0.00000e+00 Step Time 2365000 4730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75102e+03 4.38960e+03 2.83413e+03 3.02233e+02 -9.38197e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40303e+03 1.25964e+04 7.42814e+04 -6.21295e+05 1.81891e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22856e+05 9.96187e+04 -4.23238e+05 -3.93875e+05 2.97785e+02 Pressure (bar) Constr. rmsd 7.39451e+01 0.00000e+00 Step Time 2370000 4740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59867e+03 4.44727e+03 2.72450e+03 2.89980e+02 -8.97916e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45875e+03 1.27853e+04 7.51271e+04 -6.22484e+05 1.90856e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23042e+05 1.00230e+05 -4.22812e+05 -3.93849e+05 2.99613e+02 Pressure (bar) Constr. rmsd 1.18743e+02 0.00000e+00 Step Time 2375000 4750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69619e+03 4.44882e+03 2.75688e+03 2.64177e+02 -8.70683e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43421e+03 1.26035e+04 7.44947e+04 -6.21865e+05 1.79910e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23238e+05 1.00163e+05 -4.23075e+05 -3.93861e+05 2.99411e+02 Pressure (bar) Constr. rmsd -4.06545e+01 0.00000e+00 Step Time 2380000 4760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74027e+03 4.22722e+03 2.84584e+03 2.83119e+02 -8.72233e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41477e+03 1.27219e+04 7.59470e+04 -6.23397e+05 1.87265e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23217e+05 1.00055e+05 -4.23162e+05 -3.93900e+05 2.99089e+02 Pressure (bar) Constr. rmsd 2.32257e+02 0.00000e+00 Step Time 2385000 4770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75130e+03 4.39329e+03 2.76128e+03 2.93964e+02 -8.59422e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38957e+03 1.27812e+04 7.37825e+04 -6.19689e+05 1.87795e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21517e+05 9.95962e+04 -4.21921e+05 -3.94057e+05 2.97718e+02 Pressure (bar) Constr. rmsd -6.81558e+01 0.00000e+00 Step Time 2390000 4780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67261e+03 4.46041e+03 2.83468e+03 2.54866e+02 -9.11962e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40296e+03 1.28021e+04 7.37964e+04 -6.20625e+05 1.82097e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22492e+05 9.92900e+04 -4.23202e+05 -3.93887e+05 2.96802e+02 Pressure (bar) Constr. rmsd -6.19131e+01 0.00000e+00 Step Time 2395000 4790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72111e+03 4.46996e+03 2.88786e+03 3.08645e+02 -9.14280e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45892e+03 1.27961e+04 7.33712e+04 -6.20212e+05 1.87788e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22234e+05 9.95136e+04 -4.22721e+05 -3.93677e+05 2.97471e+02 Pressure (bar) Constr. rmsd -9.22150e+01 0.00000e+00 Step Time 2400000 4800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61458e+03 4.46189e+03 2.76897e+03 2.69783e+02 -9.15549e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44691e+03 1.29520e+04 7.38435e+04 -6.20419e+05 1.82750e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22150e+05 1.00912e+05 -4.21238e+05 -3.93974e+05 3.01650e+02 Pressure (bar) Constr. rmsd -3.03190e+01 0.00000e+00 Step Time 2405000 4810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63569e+03 4.57409e+03 2.78709e+03 3.01383e+02 -9.22925e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37494e+03 1.27717e+04 7.41469e+04 -6.21047e+05 1.84915e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22529e+05 9.99554e+04 -4.22574e+05 -3.93700e+05 2.98791e+02 Pressure (bar) Constr. rmsd -1.34113e+02 0.00000e+00 Step Time 2410000 4820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61478e+03 4.41236e+03 2.91796e+03 3.07799e+02 -8.72954e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43618e+03 1.27563e+04 7.48505e+04 -6.21061e+05 1.80226e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21836e+05 9.89186e+04 -4.22917e+05 -3.93477e+05 2.95692e+02 Pressure (bar) Constr. rmsd 7.97208e+01 0.00000e+00 Step Time 2415000 4830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72988e+03 4.49279e+03 2.83573e+03 2.97607e+02 -8.73706e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.30978e+03 1.26433e+04 7.50418e+04 -6.21471e+05 1.84832e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22146e+05 1.00050e+05 -4.22096e+05 -3.93809e+05 2.99073e+02 Pressure (bar) Constr. rmsd -3.66518e+01 0.00000e+00 Step Time 2420000 4840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60595e+03 4.30737e+03 2.91001e+03 2.79921e+02 -9.32252e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40913e+03 1.29021e+04 7.37872e+04 -6.19111e+05 1.85796e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.20983e+05 9.91718e+04 -4.21812e+05 -3.93791e+05 2.96449e+02 Pressure (bar) Constr. rmsd -1.36872e+02 0.00000e+00 Step Time 2425000 4850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55637e+03 4.43547e+03 2.91232e+03 2.98068e+02 -8.84737e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43064e+03 1.28480e+04 7.50295e+04 -6.22961e+05 1.87605e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23459e+05 1.00658e+05 -4.22801e+05 -3.93496e+05 3.00891e+02 Pressure (bar) Constr. rmsd 6.26490e+01 0.00000e+00 Step Time 2430000 4860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58843e+03 4.42210e+03 2.89725e+03 2.92153e+02 -8.95832e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42471e+03 1.30100e+04 7.49435e+04 -6.22578e+05 1.84631e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23049e+05 9.91575e+04 -4.23891e+05 -3.93364e+05 2.96406e+02 Pressure (bar) Constr. rmsd -4.84180e+01 0.00000e+00 Step Time 2435000 4870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63892e+03 4.28405e+03 2.89750e+03 2.62001e+02 -9.07734e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46261e+03 1.29393e+04 7.49031e+04 -6.21305e+05 1.88015e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21945e+05 9.93053e+04 -4.22640e+05 -3.93224e+05 2.96848e+02 Pressure (bar) Constr. rmsd 1.59642e+02 0.00000e+00 Step Time 2440000 4880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56738e+03 4.29894e+03 2.87715e+03 2.57723e+02 -8.39084e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42818e+03 1.27307e+04 7.44789e+04 -6.20744e+05 1.83810e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22106e+05 9.93812e+04 -4.22725e+05 -3.93250e+05 2.97075e+02 Pressure (bar) Constr. rmsd 7.22564e+01 0.00000e+00 Step Time 2445000 4890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53700e+03 4.58974e+03 2.90997e+03 2.72346e+02 -9.42110e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48405e+03 1.27049e+04 7.59277e+04 -6.23974e+05 1.84593e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23645e+05 9.94400e+04 -4.24205e+05 -3.93122e+05 2.97251e+02 Pressure (bar) Constr. rmsd 2.23860e+02 0.00000e+00 Step Time 2450000 4900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57151e+03 4.54674e+03 2.81771e+03 2.89054e+02 -8.97815e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38965e+03 1.27538e+04 7.42222e+04 -6.22409e+05 1.89467e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23821e+05 9.89487e+04 -4.24873e+05 -3.93152e+05 2.95782e+02 Pressure (bar) Constr. rmsd -1.12700e+02 0.00000e+00 Step Time 2455000 4910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57454e+03 4.22957e+03 2.80839e+03 3.27043e+02 -9.04889e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48977e+03 1.26978e+04 7.53692e+04 -6.22330e+05 1.91778e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22820e+05 1.00289e+05 -4.22531e+05 -3.93011e+05 2.99790e+02 Pressure (bar) Constr. rmsd 2.42029e+02 0.00000e+00 Step Time 2460000 4920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72553e+03 4.35206e+03 2.78226e+03 3.05843e+02 -8.75660e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42154e+03 1.27387e+04 7.51068e+04 -6.22201e+05 1.91878e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22725e+05 9.92237e+04 -4.23501e+05 -3.92900e+05 2.96604e+02 Pressure (bar) Constr. rmsd 1.30977e+02 0.00000e+00 Step Time 2465000 4930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77865e+03 4.41732e+03 2.79160e+03 3.21848e+02 -8.54917e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42603e+03 1.26582e+04 7.60158e+04 -6.22911e+05 2.00374e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22352e+05 1.00638e+05 -4.21715e+05 -3.93109e+05 3.00831e+02 Pressure (bar) Constr. rmsd 1.27887e+02 0.00000e+00 Step Time 2470000 4940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61748e+03 4.31239e+03 2.82548e+03 3.31284e+02 -8.78442e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42376e+03 1.26821e+04 7.50746e+04 -6.21447e+05 1.93447e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22124e+05 1.00066e+05 -4.22058e+05 -3.92774e+05 2.99123e+02 Pressure (bar) Constr. rmsd 1.67765e+02 0.00000e+00 Step Time 2475000 4950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72706e+03 4.44299e+03 2.75177e+03 2.82739e+02 -8.58127e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41966e+03 1.27160e+04 7.38787e+04 -6.19900e+05 1.87564e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21663e+05 9.94692e+04 -4.22194e+05 -3.92931e+05 2.97338e+02 Pressure (bar) Constr. rmsd -9.82605e+01 0.00000e+00 Step Time 2480000 4960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69469e+03 4.44870e+03 2.78875e+03 2.92796e+02 -9.27040e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36419e+03 1.28184e+04 7.41871e+04 -6.20463e+05 1.82253e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21973e+05 9.96672e+04 -4.22306e+05 -3.92890e+05 2.97930e+02 Pressure (bar) Constr. rmsd -1.58519e+02 0.00000e+00 Step Time 2485000 4970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67376e+03 4.43688e+03 2.80074e+03 2.40935e+02 -8.90004e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47785e+03 1.28084e+04 7.37895e+04 -6.20002e+05 1.84242e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21822e+05 9.95797e+04 -4.22242e+05 -3.92680e+05 2.97668e+02 Pressure (bar) Constr. rmsd -1.93372e+01 0.00000e+00 Step Time 2490000 4980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63400e+03 4.61149e+03 2.81533e+03 2.49656e+02 -8.75000e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40009e+03 1.29015e+04 7.44556e+04 -6.21659e+05 1.89576e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22570e+05 9.97543e+04 -4.22816e+05 -3.92730e+05 2.98190e+02 Pressure (bar) Constr. rmsd -4.39754e+01 0.00000e+00 Step Time 2495000 4990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61290e+03 4.50739e+03 2.81385e+03 2.82604e+02 -8.56806e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40606e+03 1.29242e+04 7.51380e+04 -6.23882e+05 1.85118e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24203e+05 1.00393e+05 -4.23810e+05 -3.92874e+05 3.00099e+02 Pressure (bar) Constr. rmsd -6.27276e+01 0.00000e+00 Step Time 2500000 5000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57493e+03 4.51067e+03 2.82929e+03 2.86993e+02 -8.93406e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36939e+03 1.29110e+04 7.43256e+04 -6.22108e+05 1.79944e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23394e+05 9.97090e+04 -4.23685e+05 -3.92606e+05 2.98055e+02 Pressure (bar) Constr. rmsd -1.50799e+02 0.00000e+00 Step Time 2505000 5010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62105e+03 4.52551e+03 2.85120e+03 2.76867e+02 -8.96057e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36185e+03 1.29120e+04 7.56847e+04 -6.23336e+05 1.85813e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23141e+05 9.93773e+04 -4.23763e+05 -3.92237e+05 2.97063e+02 Pressure (bar) Constr. rmsd 9.40179e+01 0.00000e+00 Step Time 2510000 5020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59940e+03 4.48632e+03 2.81918e+03 3.25874e+02 -8.97502e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44369e+03 1.29037e+04 7.45068e+04 -6.21646e+05 1.86205e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22597e+05 9.97002e+04 -4.22897e+05 -3.92413e+05 2.98028e+02 Pressure (bar) Constr. rmsd 4.97719e+01 0.00000e+00 Step Time 2515000 5030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56471e+03 4.36377e+03 2.85444e+03 3.19139e+02 -9.00320e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44523e+03 1.29667e+04 7.50784e+04 -6.22919e+05 1.81692e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23410e+05 9.87174e+04 -4.24693e+05 -3.92167e+05 2.95091e+02 Pressure (bar) Constr. rmsd 9.37178e+01 0.00000e+00 Step Time 2520000 5040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74812e+03 4.50517e+03 2.83570e+03 3.00115e+02 -9.11546e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44124e+03 1.27643e+04 7.43074e+04 -6.21134e+05 1.94561e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22198e+05 9.95386e+04 -4.22659e+05 -3.92144e+05 2.97545e+02 Pressure (bar) Constr. rmsd -4.42874e+01 0.00000e+00 Step Time 2525000 5050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65082e+03 4.60364e+03 2.74651e+03 2.57693e+02 -8.66625e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40556e+03 1.28123e+04 7.49751e+04 -6.22150e+05 1.80585e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22759e+05 1.00620e+05 -4.22139e+05 -3.92301e+05 3.00778e+02 Pressure (bar) Constr. rmsd 8.15144e+01 0.00000e+00 Step Time 2530000 5060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82918e+03 4.54211e+03 2.80232e+03 2.68894e+02 -8.91191e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36576e+03 1.25602e+04 7.45033e+04 -6.23564e+05 1.82669e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24757e+05 9.90575e+04 -4.25699e+05 -3.91797e+05 2.96107e+02 Pressure (bar) Constr. rmsd -1.37703e+02 0.00000e+00 Step Time 2535000 5070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63683e+03 4.55807e+03 2.72848e+03 3.29716e+02 -8.64607e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38031e+03 1.25490e+04 7.47823e+04 -6.22403e+05 1.83831e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23464e+05 9.89645e+04 -4.24500e+05 -3.91964e+05 2.95829e+02 Pressure (bar) Constr. rmsd -2.95757e+01 0.00000e+00 Step Time 2540000 5080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79297e+03 4.47246e+03 2.74641e+03 2.60212e+02 -8.49085e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38635e+03 1.28217e+04 7.51509e+04 -6.22508e+05 1.85481e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22871e+05 1.00131e+05 -4.22740e+05 -3.91922e+05 2.99317e+02 Pressure (bar) Constr. rmsd 1.14852e+02 0.00000e+00 Step Time 2545000 5090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60363e+03 4.46085e+03 2.80972e+03 3.19025e+02 -9.25473e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44685e+03 1.29326e+04 7.51008e+04 -6.22838e+05 1.91078e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23180e+05 9.93319e+04 -4.23848e+05 -3.91934e+05 2.96928e+02 Pressure (bar) Constr. rmsd 1.21344e+02 0.00000e+00 Step Time 2550000 5100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67006e+03 4.21924e+03 2.84401e+03 3.01845e+02 -8.84853e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41813e+03 1.30212e+04 7.48805e+04 -6.22790e+05 1.86471e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23455e+05 9.85076e+04 -4.24947e+05 -3.92058e+05 2.94463e+02 Pressure (bar) Constr. rmsd -4.81880e+01 0.00000e+00 Step Time 2555000 5110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69042e+03 4.41933e+03 2.87263e+03 2.63851e+02 -8.89455e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45166e+03 1.28339e+04 7.39456e+04 -6.21334e+05 1.84267e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22903e+05 9.97061e+04 -4.23197e+05 -3.91657e+05 2.98046e+02 Pressure (bar) Constr. rmsd -1.23042e+02 0.00000e+00 Step Time 2560000 5120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67477e+03 4.49403e+03 2.80283e+03 2.81892e+02 -8.78724e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47177e+03 1.27123e+04 7.50113e+04 -6.22386e+05 1.84993e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22966e+05 9.99383e+04 -4.23028e+05 -3.91709e+05 2.98740e+02 Pressure (bar) Constr. rmsd 9.94247e+01 0.00000e+00 Step Time 2565000 5130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72071e+03 4.50103e+03 2.80174e+03 2.94214e+02 -8.55728e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38431e+03 1.26470e+04 7.38791e+04 -6.20759e+05 1.88606e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22500e+05 1.00160e+05 -4.22340e+05 -3.91703e+05 2.99404e+02 Pressure (bar) Constr. rmsd -7.33337e+01 0.00000e+00 Step Time 2570000 5140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75826e+03 4.41400e+03 2.86624e+03 2.74375e+02 -8.68491e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41800e+03 1.28281e+04 7.46196e+04 -6.21027e+05 1.86070e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21856e+05 1.00831e+05 -4.21025e+05 -3.91513e+05 3.01408e+02 Pressure (bar) Constr. rmsd -2.48290e+00 0.00000e+00 Step Time 2575000 5150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65121e+03 4.43757e+03 2.70024e+03 2.92081e+02 -8.77437e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38688e+03 1.27657e+04 7.33044e+04 -6.19680e+05 1.85357e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22166e+05 9.88253e+04 -4.23341e+05 -3.91750e+05 2.95413e+02 Pressure (bar) Constr. rmsd -1.25892e+02 0.00000e+00 Step Time 2580000 5160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63048e+03 4.59005e+03 2.92777e+03 2.60799e+02 -8.43709e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44084e+03 1.26883e+04 7.60783e+04 -6.23860e+05 1.84461e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23243e+05 9.94030e+04 -4.23840e+05 -3.91620e+05 2.97140e+02 Pressure (bar) Constr. rmsd 1.85029e+02 0.00000e+00 Step Time 2585000 5170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67625e+03 4.53000e+03 2.79543e+03 2.98554e+02 -8.74997e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44119e+03 1.28029e+04 7.49153e+04 -6.21601e+05 1.82284e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22193e+05 9.91612e+04 -4.23032e+05 -3.91574e+05 2.96417e+02 Pressure (bar) Constr. rmsd 2.13101e+01 0.00000e+00 Step Time 2590000 5180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61076e+03 4.38775e+03 2.85504e+03 3.19282e+02 -8.84100e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45557e+03 1.29252e+04 7.41412e+04 -6.21477e+05 1.91090e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22755e+05 9.95666e+04 -4.23189e+05 -3.91450e+05 2.97629e+02 Pressure (bar) Constr. rmsd -2.27283e+01 0.00000e+00 Step Time 2595000 5190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64879e+03 4.69379e+03 2.81324e+03 3.04432e+02 -8.91470e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45942e+03 1.28606e+04 7.55436e+04 -6.24042e+05 1.86264e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23747e+05 9.88968e+04 -4.24850e+05 -3.91252e+05 2.95627e+02 Pressure (bar) Constr. rmsd 2.09436e+02 0.00000e+00 Step Time 2600000 5200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57168e+03 4.55337e+03 2.81652e+03 2.99520e+02 -8.87031e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41983e+03 1.29684e+04 7.43464e+04 -6.21716e+05 1.93642e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22690e+05 9.90572e+04 -4.23633e+05 -3.91109e+05 2.96106e+02 Pressure (bar) Constr. rmsd -4.10632e+01 0.00000e+00 Step Time 2605000 5210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68901e+03 4.51524e+03 2.76903e+03 3.06940e+02 -8.14441e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34926e+03 1.28039e+04 7.62536e+04 -6.23341e+05 1.94519e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22523e+05 9.97465e+04 -4.22777e+05 -3.91280e+05 2.98167e+02 Pressure (bar) Constr. rmsd 1.38434e+02 0.00000e+00 Step Time 2610000 5220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66490e+03 4.41564e+03 2.85860e+03 3.09161e+02 -8.91268e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43463e+03 1.28063e+04 7.29158e+04 -6.19848e+05 1.82914e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22505e+05 1.00061e+05 -4.22443e+05 -3.91412e+05 2.99108e+02 Pressure (bar) Constr. rmsd -2.60313e+02 0.00000e+00 Step Time 2615000 5230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77771e+03 4.47078e+03 2.74779e+03 2.82269e+02 -8.43408e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39277e+03 1.26713e+04 7.39510e+04 -6.20168e+05 1.92161e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21796e+05 9.95838e+04 -4.22213e+05 -3.91269e+05 2.97681e+02 Pressure (bar) Constr. rmsd -3.53372e+01 0.00000e+00 Step Time 2620000 5240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59485e+03 4.45096e+03 2.70698e+03 2.70333e+02 -8.23135e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.52515e+03 1.29941e+04 7.45146e+04 -6.21883e+05 1.84602e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22803e+05 1.00274e+05 -4.22528e+05 -3.90947e+05 2.99745e+02 Pressure (bar) Constr. rmsd 1.73833e+02 0.00000e+00 Step Time 2625000 5250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68348e+03 4.37696e+03 2.81488e+03 2.82140e+02 -8.98456e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42634e+03 1.31826e+04 7.38125e+04 -6.21355e+05 1.82048e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22855e+05 9.96835e+04 -4.23171e+05 -3.90978e+05 2.97979e+02 Pressure (bar) Constr. rmsd -5.54735e+01 0.00000e+00 Step Time 2630000 5260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70094e+03 4.53311e+03 2.90854e+03 2.79575e+02 -9.45836e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40102e+03 1.29240e+04 7.41892e+04 -6.21764e+05 1.81877e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22955e+05 9.91346e+04 -4.23820e+05 -3.90741e+05 2.96338e+02 Pressure (bar) Constr. rmsd -5.81244e+01 0.00000e+00 Step Time 2635000 5270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51786e+03 4.47797e+03 2.84492e+03 2.52639e+02 -9.33284e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41864e+03 1.30079e+04 7.40962e+04 -6.21079e+05 1.84448e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22551e+05 9.88077e+04 -4.23744e+05 -3.90582e+05 2.95361e+02 Pressure (bar) Constr. rmsd -6.10607e+01 0.00000e+00 Step Time 2640000 5280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52772e+03 4.43372e+03 2.80347e+03 2.60479e+02 -8.45569e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42595e+03 1.28568e+04 7.60171e+04 -6.22843e+05 1.84847e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22515e+05 9.95346e+04 -4.22980e+05 -3.90853e+05 2.97533e+02 Pressure (bar) Constr. rmsd 1.31878e+02 0.00000e+00 Step Time 2645000 5290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60624e+03 4.45089e+03 2.81053e+03 3.02997e+02 -9.24363e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45964e+03 1.28699e+04 7.49350e+04 -6.22118e+05 1.83741e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22770e+05 9.89580e+04 -4.23812e+05 -3.90742e+05 2.95810e+02 Pressure (bar) Constr. rmsd 1.73176e+01 0.00000e+00 Step Time 2650000 5300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55870e+03 4.31697e+03 2.79117e+03 2.67649e+02 -8.62964e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47323e+03 1.29864e+04 7.47527e+04 -6.21284e+05 1.83615e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22164e+05 1.00468e+05 -4.21696e+05 -3.90616e+05 3.00325e+02 Pressure (bar) Constr. rmsd 1.14247e+02 0.00000e+00 Step Time 2655000 5310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66654e+03 4.40582e+03 2.79596e+03 2.88741e+02 -8.65045e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35672e+03 1.26335e+04 7.46964e+04 -6.21509e+05 1.86153e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22669e+05 9.94799e+04 -4.23189e+05 -3.90497e+05 2.97370e+02 Pressure (bar) Constr. rmsd -7.05318e+01 0.00000e+00 Step Time 2660000 5320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57445e+03 4.29075e+03 2.76521e+03 3.11501e+02 -9.22042e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41229e+03 1.29494e+04 7.48244e+04 -6.21282e+05 1.87121e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22205e+05 9.89093e+04 -4.23295e+05 -3.90734e+05 2.95664e+02 Pressure (bar) Constr. rmsd 3.24856e+01 0.00000e+00 Step Time 2665000 5330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62083e+03 4.45705e+03 2.81291e+03 2.85821e+02 -8.62200e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33957e+03 1.28792e+04 7.38008e+04 -6.20934e+05 1.82483e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22775e+05 9.99845e+04 -4.22791e+05 -3.90578e+05 2.98878e+02 Pressure (bar) Constr. rmsd -2.07692e+02 0.00000e+00 Step Time 2670000 5340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62058e+03 4.43058e+03 2.83247e+03 2.77688e+02 -9.08825e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39580e+03 1.26703e+04 7.45928e+04 -6.21812e+05 1.90543e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22995e+05 9.97960e+04 -4.23199e+05 -3.90093e+05 2.98315e+02 Pressure (bar) Constr. rmsd 1.02680e+02 0.00000e+00 Step Time 2675000 5350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65858e+03 4.48999e+03 2.83561e+03 2.80586e+02 -8.58722e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42581e+03 1.27906e+04 7.48092e+04 -6.21665e+05 1.86180e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22372e+05 9.95866e+04 -4.22785e+05 -3.90151e+05 2.97689e+02 Pressure (bar) Constr. rmsd 1.22862e+02 0.00000e+00 Step Time 2680000 5360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61144e+03 4.34229e+03 2.77042e+03 3.21252e+02 -8.56362e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39651e+03 1.28067e+04 7.43245e+04 -6.21231e+05 1.87690e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22638e+05 9.91077e+04 -4.23530e+05 -3.90167e+05 2.96257e+02 Pressure (bar) Constr. rmsd -2.46924e+01 0.00000e+00 Step Time 2685000 5370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67222e+03 4.47403e+03 2.89264e+03 2.78813e+02 -9.12217e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48915e+03 1.28180e+04 7.45732e+04 -6.21751e+05 1.87636e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22589e+05 9.98105e+04 -4.22779e+05 -3.90561e+05 2.98358e+02 Pressure (bar) Constr. rmsd -1.08395e+02 0.00000e+00 Step Time 2690000 5380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75932e+03 4.39577e+03 2.85416e+03 2.74759e+02 -8.75808e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42509e+03 1.26019e+04 7.57681e+04 -6.22402e+05 1.82150e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22377e+05 9.88642e+04 -4.23513e+05 -3.90047e+05 2.95529e+02 Pressure (bar) Constr. rmsd 1.91557e+02 0.00000e+00 Step Time 2695000 5390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65919e+03 4.42161e+03 2.89426e+03 2.44361e+02 -8.98607e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45165e+03 1.27188e+04 7.56765e+04 -6.23321e+05 1.83247e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23321e+05 9.98812e+04 -4.23440e+05 -3.89989e+05 2.98569e+02 Pressure (bar) Constr. rmsd 1.56126e+02 0.00000e+00 Step Time 2700000 5400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68790e+03 4.57090e+03 2.80972e+03 2.82113e+02 -8.70481e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40625e+03 1.26158e+04 7.50312e+04 -6.22894e+05 1.83030e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23530e+05 9.95926e+04 -4.23938e+05 -3.89699e+05 2.97707e+02 Pressure (bar) Constr. rmsd 1.36272e+02 0.00000e+00 Step Time 2705000 5410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62804e+03 4.40951e+03 2.81767e+03 3.11210e+02 -8.58018e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45155e+03 1.27037e+04 7.40116e+04 -6.22109e+05 1.84153e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23792e+05 9.89952e+04 -4.24797e+05 -3.89851e+05 2.95921e+02 Pressure (bar) Constr. rmsd -1.26017e+02 0.00000e+00 Step Time 2710000 5420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75845e+03 4.35735e+03 2.82169e+03 2.82961e+02 -8.69191e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39223e+03 1.25195e+04 7.53528e+04 -6.22412e+05 1.88438e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22912e+05 9.87359e+04 -4.24176e+05 -3.89590e+05 2.95146e+02 Pressure (bar) Constr. rmsd 3.73639e+01 0.00000e+00 Step Time 2715000 5430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63235e+03 4.47156e+03 2.76743e+03 2.37515e+02 -8.95076e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48490e+03 1.27989e+04 7.39275e+04 -6.20825e+05 1.85005e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22550e+05 9.96727e+04 -4.22878e+05 -3.89890e+05 2.97946e+02 Pressure (bar) Constr. rmsd -1.24721e+02 0.00000e+00 Step Time 2720000 5440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57300e+03 4.28655e+03 2.80549e+03 2.83586e+02 -8.54083e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46082e+03 1.27410e+04 7.52953e+04 -6.23444e+05 1.92659e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23926e+05 1.00285e+05 -4.23641e+05 -3.89922e+05 2.99778e+02 Pressure (bar) Constr. rmsd 1.68272e+02 0.00000e+00 Step Time 2725000 5450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57040e+03 4.24925e+03 2.86120e+03 3.03416e+02 -8.61476e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47195e+03 1.29111e+04 7.43827e+04 -6.20948e+05 1.89598e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22164e+05 9.89456e+04 -4.23218e+05 -3.89504e+05 2.95773e+02 Pressure (bar) Constr. rmsd 9.82506e+01 0.00000e+00 Step Time 2730000 5460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73292e+03 4.40887e+03 2.80433e+03 2.39501e+02 -8.72068e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43043e+03 1.25783e+04 7.44758e+04 -6.22143e+05 1.85001e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23495e+05 9.91637e+04 -4.24332e+05 -3.89718e+05 2.96425e+02 Pressure (bar) Constr. rmsd -7.33696e+01 0.00000e+00 Step Time 2735000 5470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57875e+03 4.46367e+03 2.83830e+03 3.34059e+02 -8.72247e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48221e+03 1.27346e+04 7.46670e+04 -6.22461e+05 1.82750e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23408e+05 9.93912e+04 -4.24016e+05 -3.89720e+05 2.97105e+02 Pressure (bar) Constr. rmsd -4.99731e+01 0.00000e+00 Step Time 2740000 5480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58533e+03 4.45133e+03 2.76244e+03 2.88078e+02 -8.71147e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41785e+03 1.31177e+04 7.61025e+04 -6.23850e+05 1.89202e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23104e+05 9.91113e+04 -4.23992e+05 -3.89705e+05 2.96268e+02 Pressure (bar) Constr. rmsd 9.31888e+01 0.00000e+00 Step Time 2745000 5490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71638e+03 4.47611e+03 2.81164e+03 2.55987e+02 -8.58705e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50743e+03 1.28421e+04 7.56735e+04 -6.23308e+05 1.89512e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22989e+05 1.00121e+05 -4.22867e+05 -3.89552e+05 2.99288e+02 Pressure (bar) Constr. rmsd 1.89171e+02 0.00000e+00 Step Time 2750000 5500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62555e+03 4.42889e+03 2.86085e+03 3.17926e+02 -8.77935e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36472e+03 1.29664e+04 7.39390e+04 -6.20836e+05 1.88797e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22322e+05 1.00446e+05 -4.21877e+05 -3.89556e+05 3.00257e+02 Pressure (bar) Constr. rmsd -1.41701e+02 0.00000e+00 Step Time 2755000 5510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67065e+03 4.38401e+03 2.81270e+03 2.62236e+02 -8.64830e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45342e+03 1.29233e+04 7.41317e+04 -6.20938e+05 1.87171e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22293e+05 9.93814e+04 -4.22911e+05 -3.89248e+05 2.97076e+02 Pressure (bar) Constr. rmsd 3.01039e+01 0.00000e+00 Step Time 2760000 5520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70447e+03 4.31268e+03 2.81933e+03 2.60498e+02 -8.79155e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46258e+03 1.29054e+04 7.37979e+04 -6.20137e+05 1.87742e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21876e+05 9.98860e+04 -4.21990e+05 -3.89498e+05 2.98584e+02 Pressure (bar) Constr. rmsd -2.36788e+01 0.00000e+00 Step Time 2765000 5530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66712e+03 4.26650e+03 2.91745e+03 3.28228e+02 -8.58513e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43906e+03 1.28198e+04 7.62147e+04 -6.23265e+05 1.96293e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22508e+05 1.00686e+05 -4.21822e+05 -3.89515e+05 3.00976e+02 Pressure (bar) Constr. rmsd 2.08135e+02 0.00000e+00 Step Time 2770000 5540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75218e+03 4.38248e+03 2.76950e+03 2.98929e+02 -8.38674e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43430e+03 1.27259e+04 7.47961e+04 -6.21701e+05 1.84085e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22540e+05 9.97519e+04 -4.22788e+05 -3.89058e+05 2.98183e+02 Pressure (bar) Constr. rmsd 5.54898e+01 0.00000e+00 Step Time 2775000 5550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79921e+03 4.31811e+03 2.85896e+03 2.98958e+02 -8.71091e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42634e+03 1.28830e+04 7.50790e+04 -6.22618e+05 1.85345e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22972e+05 1.00454e+05 -4.22518e+05 -3.88844e+05 3.00281e+02 Pressure (bar) Constr. rmsd -2.09797e+01 0.00000e+00 Step Time 2780000 5560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67846e+03 4.30129e+03 2.79480e+03 2.48285e+02 -8.95076e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46532e+03 1.28291e+04 7.49069e+04 -6.22053e+05 1.90650e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22818e+05 1.00166e+05 -4.22651e+05 -3.88882e+05 2.99422e+02 Pressure (bar) Constr. rmsd 8.14532e+01 0.00000e+00 Step Time 2785000 5570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72754e+03 4.38927e+03 2.82366e+03 2.93520e+02 -8.63112e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38083e+03 1.28345e+04 7.54784e+04 -6.22731e+05 1.86777e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22798e+05 9.95478e+04 -4.23250e+05 -3.88971e+05 2.97573e+02 Pressure (bar) Constr. rmsd 3.67889e+01 0.00000e+00 Step Time 2790000 5580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59100e+03 4.39057e+03 2.75688e+03 3.07770e+02 -8.93405e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49050e+03 1.28491e+04 7.49936e+04 -6.22235e+05 1.84522e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22903e+05 9.96390e+04 -4.23264e+05 -3.88789e+05 2.97846e+02 Pressure (bar) Constr. rmsd 1.29075e+02 0.00000e+00 Step Time 2795000 5590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71461e+03 4.53494e+03 2.83010e+03 2.92502e+02 -8.88669e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38688e+03 1.25696e+04 7.43241e+04 -6.20975e+05 1.81608e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22395e+05 9.94511e+04 -4.22943e+05 -3.88956e+05 2.97284e+02 Pressure (bar) Constr. rmsd -8.26968e+01 0.00000e+00 Step Time 2800000 5600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70586e+03 4.32302e+03 2.97320e+03 2.98661e+02 -8.95730e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48001e+03 1.26942e+04 7.43212e+04 -6.21443e+05 1.82745e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22715e+05 9.94655e+04 -4.23250e+05 -3.88766e+05 2.97327e+02 Pressure (bar) Constr. rmsd -8.53111e+01 0.00000e+00 Step Time 2805000 5610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56711e+03 4.54344e+03 2.81745e+03 3.18114e+02 -9.11223e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48486e+03 1.27971e+04 7.46292e+04 -6.22423e+05 1.89016e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23287e+05 9.95649e+04 -4.23722e+05 -3.88472e+05 2.97624e+02 Pressure (bar) Constr. rmsd 4.72327e+01 0.00000e+00 Step Time 2810000 5620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60683e+03 4.44964e+03 2.85687e+03 3.01858e+02 -8.94990e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49116e+03 1.27193e+04 7.32702e+04 -6.19158e+05 1.92712e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21430e+05 9.98635e+04 -4.21567e+05 -3.88945e+05 2.98517e+02 Pressure (bar) Constr. rmsd -5.79328e+01 0.00000e+00 Step Time 2815000 5630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79183e+03 4.47535e+03 2.80131e+03 2.73747e+02 -8.90680e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40384e+03 1.25605e+04 7.51065e+04 -6.21607e+05 1.88576e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22198e+05 9.90510e+04 -4.23147e+05 -3.88652e+05 2.96088e+02 Pressure (bar) Constr. rmsd 1.36278e+01 0.00000e+00 Step Time 2820000 5640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60639e+03 4.51969e+03 2.73696e+03 2.80623e+02 -8.91025e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41142e+03 1.29011e+04 7.46770e+04 -6.21986e+05 1.85476e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22889e+05 9.95787e+04 -4.23310e+05 -3.88724e+05 2.97665e+02 Pressure (bar) Constr. rmsd -1.90872e+01 0.00000e+00 Step Time 2825000 5650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64212e+03 4.35204e+03 2.69418e+03 2.67886e+02 -8.56306e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43958e+03 1.28828e+04 7.41687e+04 -6.22118e+05 1.83301e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23694e+05 9.92751e+04 -4.24419e+05 -3.88172e+05 2.96758e+02 Pressure (bar) Constr. rmsd 3.89916e+00 0.00000e+00 Step Time 2830000 5660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56764e+03 4.44651e+03 2.83680e+03 2.65712e+02 -9.14577e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46736e+03 1.29431e+04 7.57525e+04 -6.23517e+05 1.89242e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23260e+05 9.89139e+04 -4.24346e+05 -3.88400e+05 2.95678e+02 Pressure (bar) Constr. rmsd 1.04457e+02 0.00000e+00 Step Time 2835000 5670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64049e+03 4.42692e+03 2.75962e+03 2.80669e+02 -8.94934e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35109e+03 1.28379e+04 7.38307e+04 -6.19636e+05 1.89564e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21508e+05 9.89970e+04 -4.22511e+05 -3.88475e+05 2.95927e+02 Pressure (bar) Constr. rmsd -1.70656e+02 0.00000e+00 Step Time 2840000 5680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56701e+03 4.51256e+03 2.79659e+03 2.90941e+02 -8.95304e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46332e+03 1.29687e+04 7.38304e+04 -6.21088e+05 1.83560e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22718e+05 9.90585e+04 -4.23660e+05 -3.88404e+05 2.96110e+02 Pressure (bar) Constr. rmsd -1.06707e+02 0.00000e+00 Step Time 2845000 5690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59757e+03 4.43052e+03 2.81448e+03 2.99711e+02 -8.57372e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39729e+03 1.27314e+04 7.52744e+04 -6.22659e+05 1.82307e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23148e+05 9.94182e+04 -4.23729e+05 -3.88473e+05 2.97186e+02 Pressure (bar) Constr. rmsd -4.30497e+01 0.00000e+00 Step Time 2850000 5700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68421e+03 4.35901e+03 2.84566e+03 2.94547e+02 -9.48895e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42029e+03 1.27140e+04 7.36104e+04 -6.20524e+05 1.94369e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22601e+05 9.95020e+04 -4.23099e+05 -3.88119e+05 2.97436e+02 Pressure (bar) Constr. rmsd -2.37125e+02 0.00000e+00 Step Time 2855000 5710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61607e+03 4.50200e+03 2.85905e+03 2.68412e+02 -8.81982e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51763e+03 1.27993e+04 7.43580e+04 -6.21587e+05 1.85760e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22691e+05 1.00070e+05 -4.22621e+05 -3.88332e+05 2.99134e+02 Pressure (bar) Constr. rmsd -5.05854e+01 0.00000e+00 Step Time 2860000 5720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66878e+03 4.43800e+03 2.74777e+03 3.20752e+02 -8.39312e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42748e+03 1.28304e+04 7.53943e+04 -6.23463e+05 1.88901e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23586e+05 9.82066e+04 -4.25379e+05 -3.88124e+05 2.93564e+02 Pressure (bar) Constr. rmsd 5.52315e+01 0.00000e+00 Step Time 2865000 5730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72238e+03 4.50257e+03 2.79322e+03 2.67197e+02 -8.55815e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47448e+03 1.28710e+04 7.52074e+04 -6.22712e+05 1.89600e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22834e+05 9.84392e+04 -4.24394e+05 -3.88141e+05 2.94259e+02 Pressure (bar) Constr. rmsd -1.78501e+01 0.00000e+00 Step Time 2870000 5740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63463e+03 4.66942e+03 2.80348e+03 3.23667e+02 -9.34365e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37258e+03 1.28187e+04 7.57949e+04 -6.22978e+05 1.88449e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22610e+05 9.93953e+04 -4.23215e+05 -3.88008e+05 2.97117e+02 Pressure (bar) Constr. rmsd 1.19591e+02 0.00000e+00 Step Time 2875000 5750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69262e+03 4.53812e+03 2.82132e+03 3.04180e+02 -9.03611e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42579e+03 1.26965e+04 7.58338e+04 -6.23976e+05 1.81069e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23756e+05 9.95390e+04 -4.24217e+05 -3.87855e+05 2.97547e+02 Pressure (bar) Constr. rmsd 9.23182e+01 0.00000e+00 Step Time 2880000 5760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62759e+03 4.47615e+03 2.78460e+03 3.05446e+02 -8.76042e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40974e+03 1.27523e+04 7.47558e+04 -6.21727e+05 1.86443e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22627e+05 1.00040e+05 -4.22586e+05 -3.87677e+05 2.99045e+02 Pressure (bar) Constr. rmsd 1.16632e+02 0.00000e+00 Step Time 2885000 5770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69771e+03 4.55949e+03 2.81841e+03 3.31592e+02 -8.95427e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38401e+03 1.26567e+04 7.60484e+04 -6.23014e+05 1.83852e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22575e+05 1.00333e+05 -4.22242e+05 -3.87680e+05 2.99919e+02 Pressure (bar) Constr. rmsd 5.52769e+01 0.00000e+00 Step Time 2890000 5780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62363e+03 4.32729e+03 2.81731e+03 2.55090e+02 -8.96426e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44726e+03 1.29149e+04 7.34442e+04 -6.20148e+05 1.85199e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22363e+05 9.95485e+04 -4.22814e+05 -3.87597e+05 2.97575e+02 Pressure (bar) Constr. rmsd -1.95241e+02 0.00000e+00 Step Time 2895000 5790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66303e+03 4.31099e+03 2.77482e+03 2.76342e+02 -8.64558e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44172e+03 1.28935e+04 7.36511e+04 -6.19782e+05 1.87419e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21761e+05 9.89791e+04 -4.22782e+05 -3.87888e+05 2.95873e+02 Pressure (bar) Constr. rmsd -2.16944e+02 0.00000e+00 Step Time 2900000 5800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68454e+03 4.36192e+03 2.83219e+03 3.10425e+02 -8.26578e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45323e+03 1.30055e+04 7.54382e+04 -6.22548e+05 1.89438e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22394e+05 9.99260e+04 -4.22468e+05 -3.87391e+05 2.98703e+02 Pressure (bar) Constr. rmsd 1.81287e+02 0.00000e+00 Step Time 2905000 5810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67928e+03 4.41790e+03 2.84814e+03 3.20528e+02 -9.46446e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46651e+03 1.27748e+04 7.41408e+04 -6.22019e+05 1.87150e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23446e+05 9.97369e+04 -4.23709e+05 -3.87083e+05 2.98138e+02 Pressure (bar) Constr. rmsd -3.60657e+01 0.00000e+00 Step Time 2910000 5820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.44065e+03 4.36889e+03 2.86693e+03 2.74256e+02 -8.75394e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37383e+03 1.28395e+04 7.49596e+04 -6.22599e+05 1.85145e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23500e+05 9.98674e+04 -4.23632e+05 -3.87276e+05 2.98528e+02 Pressure (bar) Constr. rmsd 7.18379e+01 0.00000e+00 Step Time 2915000 5830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66295e+03 4.34275e+03 2.75100e+03 2.51789e+02 -8.46207e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41349e+03 1.26255e+04 7.45164e+04 -6.22550e+05 1.84267e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23990e+05 1.00035e+05 -4.23955e+05 -3.87213e+05 2.99030e+02 Pressure (bar) Constr. rmsd 4.33978e+01 0.00000e+00 Step Time 2920000 5840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60052e+03 4.32098e+03 2.74297e+03 2.47594e+02 -8.57867e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41102e+03 1.27980e+04 7.47754e+04 -6.22216e+05 1.87534e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23302e+05 9.99890e+04 -4.23313e+05 -3.87171e+05 2.98892e+02 Pressure (bar) Constr. rmsd 2.38382e+01 0.00000e+00 Step Time 2925000 5850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71829e+03 4.47743e+03 2.71822e+03 2.77782e+02 -8.24875e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41937e+03 1.27760e+04 7.41421e+04 -6.22315e+05 1.93648e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23674e+05 1.00225e+05 -4.23450e+05 -3.87234e+05 2.99597e+02 Pressure (bar) Constr. rmsd -2.04951e+02 0.00000e+00 Step Time 2930000 5860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57520e+03 4.53037e+03 2.86883e+03 3.37067e+02 -8.42006e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47310e+03 1.27187e+04 7.39929e+04 -6.19854e+05 1.87785e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21321e+05 9.94070e+04 -4.21914e+05 -3.87601e+05 2.97152e+02 Pressure (bar) Constr. rmsd -1.01104e+01 0.00000e+00 Step Time 2935000 5870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66714e+03 4.54636e+03 2.80036e+03 3.09243e+02 -8.70028e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39198e+03 1.26608e+04 7.41359e+04 -6.21190e+05 1.80651e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22741e+05 9.97996e+04 -4.22942e+05 -3.87449e+05 2.98326e+02 Pressure (bar) Constr. rmsd -8.04197e+01 0.00000e+00 Step Time 2940000 5880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77125e+03 4.49546e+03 2.75329e+03 2.98864e+02 -8.61095e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43241e+03 1.25618e+04 7.40209e+04 -6.19964e+05 1.86473e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21627e+05 9.98537e+04 -4.21773e+05 -3.87327e+05 2.98487e+02 Pressure (bar) Constr. rmsd -7.87960e+01 0.00000e+00 Step Time 2945000 5890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67301e+03 4.35251e+03 2.81469e+03 3.06641e+02 -8.78692e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42966e+03 1.28020e+04 7.51481e+04 -6.22611e+05 1.83492e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23128e+05 9.94035e+04 -4.23725e+05 -3.86584e+05 2.97142e+02 Pressure (bar) Constr. rmsd 1.74231e+02 0.00000e+00 Step Time 2950000 5900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75263e+03 4.26853e+03 2.79059e+03 2.74417e+02 -8.88892e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44222e+03 1.27479e+04 7.41890e+04 -6.22486e+05 1.79340e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24117e+05 9.95847e+04 -4.24532e+05 -3.86742e+05 2.97683e+02 Pressure (bar) Constr. rmsd -5.27209e+01 0.00000e+00 Step Time 2955000 5910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54954e+03 4.49241e+03 2.81512e+03 2.68613e+02 -8.75701e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44380e+03 1.26133e+04 7.52159e+04 -6.21171e+05 1.90850e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21739e+05 9.96020e+04 -4.22137e+05 -3.87071e+05 2.97735e+02 Pressure (bar) Constr. rmsd 1.01558e+02 0.00000e+00 Step Time 2960000 5920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62288e+03 4.39796e+03 2.90053e+03 2.76822e+02 -8.60088e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34338e+03 1.27848e+04 7.52531e+04 -6.21034e+05 1.85131e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21463e+05 9.99421e+04 -4.21521e+05 -3.86870e+05 2.98752e+02 Pressure (bar) Constr. rmsd 2.94815e+01 0.00000e+00 Step Time 2965000 5930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62419e+03 4.40929e+03 2.79656e+03 2.77093e+02 -8.39472e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40427e+03 1.30699e+04 7.50974e+04 -6.22808e+05 1.82648e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23143e+05 9.95041e+04 -4.23639e+05 -3.86650e+05 2.97442e+02 Pressure (bar) Constr. rmsd 3.07310e+01 0.00000e+00 Step Time 2970000 5940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67441e+03 4.40411e+03 2.81476e+03 2.25698e+02 -8.65931e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40319e+03 1.29803e+04 7.45238e+04 -6.21976e+05 1.80770e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23008e+05 1.00459e+05 -4.22549e+05 -3.86727e+05 3.00297e+02 Pressure (bar) Constr. rmsd -4.16924e+01 0.00000e+00 Step Time 2975000 5950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53353e+03 4.44000e+03 2.84234e+03 2.78232e+02 -9.01524e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47960e+03 1.27838e+04 7.58523e+04 -6.22053e+05 1.84316e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21902e+05 9.99637e+04 -4.21938e+05 -3.86564e+05 2.98816e+02 Pressure (bar) Constr. rmsd 2.97594e+02 0.00000e+00 Step Time 2980000 5960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74008e+03 4.42139e+03 2.79788e+03 2.95915e+02 -8.35200e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41727e+03 1.26479e+04 7.50795e+04 -6.22857e+05 1.83783e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23454e+05 1.00612e+05 -4.22842e+05 -3.86614e+05 3.00754e+02 Pressure (bar) Constr. rmsd 4.97904e+00 0.00000e+00 Step Time 2985000 5970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65511e+03 4.35723e+03 2.79463e+03 3.16026e+02 -8.77833e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40375e+03 1.28442e+04 7.42489e+04 -6.20594e+05 1.87690e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21975e+05 1.00144e+05 -4.21831e+05 -3.86406e+05 2.99356e+02 Pressure (bar) Constr. rmsd 7.83370e+01 0.00000e+00 Step Time 2990000 5980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65443e+03 4.43783e+03 2.77947e+03 3.09311e+02 -8.86509e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37466e+03 1.27109e+04 7.54523e+04 -6.22859e+05 1.85917e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23168e+05 9.97368e+04 -4.23431e+05 -3.86411e+05 2.98138e+02 Pressure (bar) Constr. rmsd 7.89837e+01 0.00000e+00 Step Time 2995000 5990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62604e+03 4.28015e+03 2.72491e+03 2.90326e+02 -9.04311e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45340e+03 1.29029e+04 7.55188e+04 -6.23436e+05 1.85975e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23684e+05 9.84177e+04 -4.25266e+05 -3.86264e+05 2.94195e+02 Pressure (bar) Constr. rmsd 4.27762e+01 0.00000e+00 Step Time 3000000 6000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64358e+03 4.39238e+03 2.83140e+03 2.46388e+02 -8.84475e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44174e+03 1.28032e+04 7.39490e+04 -6.20174e+05 1.88939e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21862e+05 9.99605e+04 -4.21901e+05 -3.86413e+05 2.98807e+02 Pressure (bar) Constr. rmsd -3.00800e+01 0.00000e+00 Step Time 3005000 6010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63915e+03 4.39365e+03 2.83316e+03 2.49457e+02 -8.41175e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48656e+03 1.28225e+04 7.40527e+04 -6.21184e+05 1.84963e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22699e+05 9.95317e+04 -4.23167e+05 -3.86226e+05 2.97525e+02 Pressure (bar) Constr. rmsd -9.72112e+01 0.00000e+00 Step Time 3010000 6020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66977e+03 4.26055e+03 2.79101e+03 3.11572e+02 -8.95391e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38189e+03 1.28183e+04 7.37473e+04 -6.20723e+05 1.88366e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22754e+05 9.99107e+04 -4.22843e+05 -3.86467e+05 2.98658e+02 Pressure (bar) Constr. rmsd -1.40124e+02 0.00000e+00 Step Time 3015000 6030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55723e+03 4.43706e+03 2.80099e+03 3.21113e+02 -8.95968e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43934e+03 1.26518e+04 7.59389e+04 -6.25048e+05 1.82317e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24975e+05 9.97756e+04 -4.25199e+05 -3.85955e+05 2.98254e+02 Pressure (bar) Constr. rmsd 1.39120e+02 0.00000e+00 Step Time 3020000 6040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56156e+03 4.44266e+03 2.81754e+03 2.71402e+02 -8.62138e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36560e+03 1.27568e+04 7.50226e+04 -6.22848e+05 1.86143e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23611e+05 9.97237e+04 -4.23887e+05 -3.85737e+05 2.98099e+02 Pressure (bar) Constr. rmsd 7.21744e+01 0.00000e+00 Step Time 3025000 6050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66501e+03 4.58354e+03 2.82184e+03 2.72600e+02 -8.76415e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41448e+03 1.26249e+04 7.32676e+04 -6.20535e+05 1.82116e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22940e+05 1.00643e+05 -4.22297e+05 -3.85748e+05 3.00845e+02 Pressure (bar) Constr. rmsd -1.47023e+02 0.00000e+00 Step Time 3030000 6060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59647e+03 4.37944e+03 2.88589e+03 2.93352e+02 -9.02252e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43136e+03 1.28018e+04 7.43364e+04 -6.21598e+05 1.82931e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22947e+05 9.91845e+04 -4.23762e+05 -3.85870e+05 2.96487e+02 Pressure (bar) Constr. rmsd 1.57540e+01 0.00000e+00 Step Time 3035000 6070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67231e+03 4.43152e+03 2.80781e+03 2.56459e+02 -9.40380e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43474e+03 1.29360e+04 7.56560e+04 -6.24274e+05 1.92654e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24093e+05 9.96372e+04 -4.24456e+05 -3.85623e+05 2.97840e+02 Pressure (bar) Constr. rmsd 1.62456e+02 0.00000e+00 Step Time 3040000 6080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64685e+03 4.49489e+03 2.85970e+03 3.23752e+02 -9.19229e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48319e+03 1.27902e+04 7.47498e+04 -6.21416e+05 1.89990e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22087e+05 9.93899e+04 -4.22697e+05 -3.85712e+05 2.97101e+02 Pressure (bar) Constr. rmsd 4.15072e+01 0.00000e+00 Step Time 3045000 6090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81641e+03 4.49206e+03 2.89298e+03 2.72964e+02 -8.96577e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35350e+03 1.26324e+04 7.35941e+04 -6.20027e+05 1.84820e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22021e+05 9.95134e+04 -4.22507e+05 -3.85471e+05 2.97470e+02 Pressure (bar) Constr. rmsd -1.36958e+02 0.00000e+00 Step Time 3050000 6100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61803e+03 4.55340e+03 2.81423e+03 2.89828e+02 -9.09132e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39525e+03 1.29257e+04 7.42156e+04 -6.21257e+05 1.83261e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22521e+05 9.96688e+04 -4.22852e+05 -3.85961e+05 2.97935e+02 Pressure (bar) Constr. rmsd -4.27805e+01 0.00000e+00 Step Time 3055000 6110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81699e+03 4.72933e+03 2.87542e+03 2.63133e+02 -9.46912e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38891e+03 1.26570e+04 7.42065e+04 -6.20288e+05 1.91874e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21379e+05 9.91269e+04 -4.22252e+05 -3.86048e+05 2.96315e+02 Pressure (bar) Constr. rmsd -1.31153e+02 0.00000e+00 Step Time 3060000 6120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69449e+03 4.52342e+03 2.90239e+03 2.81076e+02 -9.15604e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44353e+03 1.26201e+04 7.42581e+04 -6.20655e+05 1.87302e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21974e+05 1.00406e+05 -4.21568e+05 -3.85768e+05 3.00139e+02 Pressure (bar) Constr. rmsd 5.37841e+01 0.00000e+00 Step Time 3065000 6130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67556e+03 4.33104e+03 2.83514e+03 2.71202e+02 -8.99237e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48408e+03 1.28335e+04 7.46395e+04 -6.21042e+05 1.85689e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22014e+05 1.00046e+05 -4.21969e+05 -3.85593e+05 2.99061e+02 Pressure (bar) Constr. rmsd -6.83521e+00 0.00000e+00 Step Time 3070000 6140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64272e+03 4.28858e+03 2.86008e+03 2.95132e+02 -8.62932e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42143e+03 1.28030e+04 7.40571e+04 -6.20954e+05 1.85423e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22595e+05 9.98860e+04 -4.22709e+05 -3.85122e+05 2.98584e+02 Pressure (bar) Constr. rmsd 1.00950e+02 0.00000e+00 Step Time 3075000 6150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67950e+03 4.46556e+03 2.79770e+03 2.87312e+02 -8.52575e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43360e+03 1.27457e+04 7.46871e+04 -6.22357e+05 1.85445e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23259e+05 9.97800e+04 -4.23479e+05 -3.85417e+05 2.98267e+02 Pressure (bar) Constr. rmsd -5.25571e+01 0.00000e+00 Step Time 3080000 6160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66153e+03 4.39892e+03 2.83034e+03 2.78929e+02 -8.61155e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45194e+03 1.25413e+04 7.35167e+04 -6.19336e+05 1.91028e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21607e+05 9.93520e+04 -4.22255e+05 -3.85395e+05 2.96988e+02 Pressure (bar) Constr. rmsd -1.53205e+02 0.00000e+00 Step Time 3085000 6170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61856e+03 4.36917e+03 2.78106e+03 2.68893e+02 -8.88662e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45505e+03 1.24993e+04 7.39903e+04 -6.21030e+05 1.91391e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23023e+05 9.86009e+04 -4.24422e+05 -3.85208e+05 2.94742e+02 Pressure (bar) Constr. rmsd -9.17775e+01 0.00000e+00 Step Time 3090000 6180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68093e+03 4.24617e+03 2.86829e+03 2.95286e+02 -8.70211e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41791e+03 1.26932e+04 7.46414e+04 -6.22300e+05 1.82126e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23506e+05 9.93360e+04 -4.24170e+05 -3.85260e+05 2.96940e+02 Pressure (bar) Constr. rmsd -1.58230e+02 0.00000e+00 Step Time 3095000 6190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61316e+03 4.33614e+03 2.91292e+03 2.92192e+02 -8.90368e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38615e+03 1.26484e+04 7.47750e+04 -6.22015e+05 1.83377e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23108e+05 1.00006e+05 -4.23102e+05 -3.85179e+05 2.98944e+02 Pressure (bar) Constr. rmsd -3.93500e+01 0.00000e+00 Step Time 3100000 6200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73067e+03 4.44291e+03 2.78879e+03 2.77999e+02 -8.86178e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39522e+03 1.27250e+04 7.50016e+04 -6.22307e+05 1.91415e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22917e+05 1.00684e+05 -4.22233e+05 -3.84924e+05 3.00970e+02 Pressure (bar) Constr. rmsd 3.15681e+01 0.00000e+00 Step Time 3105000 6210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66737e+03 4.41993e+03 2.87987e+03 2.66291e+02 -8.62193e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42050e+03 1.25704e+04 7.47785e+04 -6.21490e+05 1.85076e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22499e+05 1.00367e+05 -4.22132e+05 -3.84891e+05 3.00021e+02 Pressure (bar) Constr. rmsd 8.67303e+01 0.00000e+00 Step Time 3110000 6220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56825e+03 4.29883e+03 2.78370e+03 2.83926e+02 -8.91286e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40896e+03 1.28966e+04 7.55790e+04 -6.24033e+05 1.91804e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24187e+05 9.96599e+04 -4.24527e+05 -3.84948e+05 2.97908e+02 Pressure (bar) Constr. rmsd 7.72149e+01 0.00000e+00 Step Time 3115000 6230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62470e+03 4.64141e+03 2.69964e+03 2.87657e+02 -8.51587e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36832e+03 1.25104e+04 7.45167e+04 -6.21796e+05 1.91821e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23080e+05 9.91648e+04 -4.23915e+05 -3.84782e+05 2.96428e+02 Pressure (bar) Constr. rmsd -3.92164e+01 0.00000e+00 Step Time 3120000 6240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65983e+03 4.40363e+03 2.81246e+03 3.01539e+02 -8.77081e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44090e+03 1.27345e+04 7.49564e+04 -6.22192e+05 1.82064e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22939e+05 9.98628e+04 -4.23076e+05 -3.84824e+05 2.98515e+02 Pressure (bar) Constr. rmsd 8.10489e+01 0.00000e+00 Step Time 3125000 6250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59963e+03 4.37931e+03 2.79029e+03 3.14347e+02 -8.45458e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40479e+03 1.28354e+04 7.54899e+04 -6.23415e+05 1.90529e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23542e+05 9.92448e+04 -4.24297e+05 -3.84765e+05 2.96667e+02 Pressure (bar) Constr. rmsd -3.51170e+00 0.00000e+00 Step Time 3130000 6260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75262e+03 4.36623e+03 2.80707e+03 2.70328e+02 -9.00439e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46020e+03 1.27052e+04 7.35591e+04 -6.20411e+05 1.85336e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22537e+05 9.91404e+04 -4.23397e+05 -3.84730e+05 2.96355e+02 Pressure (bar) Constr. rmsd -1.59551e+02 0.00000e+00 Step Time 3135000 6270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70493e+03 4.37014e+03 2.89264e+03 3.01221e+02 -8.57678e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35199e+03 1.26554e+04 7.42508e+04 -6.21072e+05 1.83266e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22570e+05 1.00097e+05 -4.22473e+05 -3.84809e+05 2.99215e+02 Pressure (bar) Constr. rmsd -1.49361e+02 0.00000e+00 Step Time 3140000 6280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73780e+03 4.62197e+03 2.82242e+03 2.81323e+02 -8.37374e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40266e+03 1.24876e+04 7.51792e+04 -6.22595e+05 1.82104e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23078e+05 1.00114e+05 -4.22965e+05 -3.84184e+05 2.99264e+02 Pressure (bar) Constr. rmsd 8.48322e+01 0.00000e+00 Step Time 3145000 6290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56036e+03 4.38138e+03 2.83618e+03 2.97033e+02 -8.73510e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.52176e+03 1.29134e+04 7.39312e+04 -6.20397e+05 1.87394e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21955e+05 1.00353e+05 -4.21602e+05 -3.84452e+05 2.99980e+02 Pressure (bar) Constr. rmsd 4.35457e+01 0.00000e+00 Step Time 3150000 6300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67523e+03 4.43722e+03 2.84742e+03 3.14556e+02 -8.68184e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39288e+03 1.28107e+04 7.37943e+04 -6.22238e+05 1.87988e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23954e+05 9.97438e+04 -4.24211e+05 -3.84214e+05 2.98159e+02 Pressure (bar) Constr. rmsd -2.32977e+02 0.00000e+00 Step Time 3155000 6310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51471e+03 4.38514e+03 2.82595e+03 2.69515e+02 -9.12344e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38759e+03 1.27026e+04 7.41984e+04 -6.21418e+05 1.89954e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23147e+05 1.00024e+05 -4.23123e+05 -3.84267e+05 2.98995e+02 Pressure (bar) Constr. rmsd -6.15697e+01 0.00000e+00 Step Time 3160000 6320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54453e+03 4.38255e+03 2.82839e+03 3.15521e+02 -9.02547e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43982e+03 1.27340e+04 7.55666e+04 -6.22921e+05 1.83665e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23176e+05 9.98931e+04 -4.23282e+05 -3.84172e+05 2.98605e+02 Pressure (bar) Constr. rmsd 1.44968e+02 0.00000e+00 Step Time 3165000 6330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66493e+03 4.33457e+03 2.83972e+03 3.18732e+02 -8.45755e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39305e+03 1.25828e+04 7.38054e+04 -6.21254e+05 1.84827e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23312e+05 9.94408e+04 -4.23871e+05 -3.83928e+05 2.97253e+02 Pressure (bar) Constr. rmsd -1.26452e+02 0.00000e+00 Step Time 3170000 6340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62327e+03 4.56591e+03 2.87031e+03 2.92761e+02 -8.86677e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47036e+03 1.25334e+04 7.57822e+04 -6.23436e+05 1.85557e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23329e+05 1.00016e+05 -4.23313e+05 -3.84117e+05 2.98972e+02 Pressure (bar) Constr. rmsd 1.55745e+02 0.00000e+00 Step Time 3175000 6350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58412e+03 4.54658e+03 2.81990e+03 3.14515e+02 -9.09115e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40758e+03 1.28041e+04 7.45817e+04 -6.20852e+05 1.85731e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21845e+05 1.00522e+05 -4.21324e+05 -3.84110e+05 3.00484e+02 Pressure (bar) Constr. rmsd 1.23258e+02 0.00000e+00 Step Time 3180000 6360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59086e+03 4.41403e+03 2.82379e+03 3.04496e+02 -8.83498e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40938e+03 1.28388e+04 7.43227e+04 -6.21406e+05 1.84649e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22739e+05 9.95618e+04 -4.23177e+05 -3.84248e+05 2.97615e+02 Pressure (bar) Constr. rmsd -8.47073e+01 0.00000e+00 Step Time 3185000 6370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67530e+03 4.47796e+03 2.77829e+03 3.20464e+02 -8.86689e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47297e+03 1.26298e+04 7.60077e+04 -6.22747e+05 1.81417e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22457e+05 9.98995e+04 -4.22558e+05 -3.83926e+05 2.98624e+02 Pressure (bar) Constr. rmsd 3.16303e+02 0.00000e+00 Step Time 3190000 6380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54389e+03 4.45046e+03 2.81017e+03 2.64935e+02 -8.58544e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45088e+03 1.29401e+04 7.48489e+04 -6.21014e+05 1.89363e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21670e+05 1.00509e+05 -4.21161e+05 -3.83617e+05 3.00447e+02 Pressure (bar) Constr. rmsd 1.35226e+02 0.00000e+00 Step Time 3195000 6390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63835e+03 4.60447e+03 2.87771e+03 2.93703e+02 -9.49195e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39722e+03 1.27257e+04 7.35159e+04 -6.19099e+05 1.91610e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21079e+05 9.97283e+04 -4.21351e+05 -3.83906e+05 2.98112e+02 Pressure (bar) Constr. rmsd -7.28221e+01 0.00000e+00 Step Time 3200000 6400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62419e+03 4.48863e+03 2.78872e+03 2.68966e+02 -9.12962e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49221e+03 1.28348e+04 7.55984e+04 -6.23209e+05 1.95616e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23070e+05 1.00681e+05 -4.22389e+05 -3.83719e+05 3.00962e+02 Pressure (bar) Constr. rmsd 1.78332e+02 0.00000e+00 Step Time 3205000 6410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71232e+03 4.44381e+03 2.81866e+03 2.89033e+02 -8.94348e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44266e+03 1.28022e+04 7.39615e+04 -6.21454e+05 1.83973e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23038e+05 1.00658e+05 -4.22380e+05 -3.83455e+05 3.00893e+02 Pressure (bar) Constr. rmsd -1.26192e+02 0.00000e+00 Step Time 3210000 6420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63084e+03 4.32933e+03 2.85117e+03 3.03657e+02 -8.73183e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38909e+03 1.29714e+04 7.62357e+04 -6.23609e+05 1.80773e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22963e+05 9.92698e+04 -4.23693e+05 -3.83700e+05 2.96742e+02 Pressure (bar) Constr. rmsd 2.57243e+02 0.00000e+00 Step Time 3215000 6430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72267e+03 4.38237e+03 2.84276e+03 2.60957e+02 -8.02166e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42642e+03 1.29894e+04 7.55397e+04 -6.21345e+05 1.82562e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21157e+05 9.94328e+04 -4.21725e+05 -3.83462e+05 2.97229e+02 Pressure (bar) Constr. rmsd 2.26802e+02 0.00000e+00 Step Time 3220000 6440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58573e+03 4.50041e+03 2.89258e+03 2.46730e+02 -8.97933e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49149e+03 1.25915e+04 7.43975e+04 -6.21794e+05 1.88259e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23103e+05 1.00268e+05 -4.22835e+05 -3.83534e+05 2.99727e+02 Pressure (bar) Constr. rmsd 2.19426e+01 0.00000e+00 Step Time 3225000 6450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62736e+03 4.38991e+03 2.91089e+03 2.81581e+02 -9.39217e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40624e+03 1.29057e+04 7.34549e+04 -6.19967e+05 1.87599e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22054e+05 9.94402e+04 -4.22613e+05 -3.83208e+05 2.97251e+02 Pressure (bar) Constr. rmsd -9.56319e+01 0.00000e+00 Step Time 3230000 6460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63844e+03 4.48067e+03 2.84754e+03 2.56971e+02 -9.25108e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42110e+03 1.27558e+04 7.47462e+04 -6.22282e+05 1.87751e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23183e+05 9.98684e+04 -4.23315e+05 -3.83040e+05 2.98531e+02 Pressure (bar) Constr. rmsd 5.74839e+01 0.00000e+00 Step Time 3235000 6470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71968e+03 4.29939e+03 2.75708e+03 3.22991e+02 -8.38163e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40781e+03 1.27719e+04 7.54866e+04 -6.22763e+05 1.91145e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22924e+05 9.95225e+04 -4.23402e+05 -3.83411e+05 2.97497e+02 Pressure (bar) Constr. rmsd 1.01444e+02 0.00000e+00 Step Time 3240000 6480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53199e+03 4.38153e+03 2.87939e+03 2.97147e+02 -8.18579e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35046e+03 1.26807e+04 7.44789e+04 -6.22480e+05 1.82211e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23877e+05 1.00212e+05 -4.23665e+05 -3.83172e+05 2.99559e+02 Pressure (bar) Constr. rmsd -1.92637e+01 0.00000e+00 Step Time 3245000 6490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49819e+03 4.37573e+03 2.85615e+03 3.11900e+02 -9.12040e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44871e+03 1.29789e+04 7.47123e+04 -6.21562e+05 1.91237e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22379e+05 9.98115e+04 -4.22568e+05 -3.83174e+05 2.98361e+02 Pressure (bar) Constr. rmsd 6.84632e+01 0.00000e+00 Step Time 3250000 6500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61374e+03 4.37183e+03 2.79307e+03 2.85292e+02 -8.46008e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43718e+03 1.27695e+04 7.43009e+04 -6.21070e+05 1.81110e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22533e+05 9.95877e+04 -4.22945e+05 -3.83286e+05 2.97692e+02 Pressure (bar) Constr. rmsd 4.53579e+01 0.00000e+00 Step Time 3255000 6510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72386e+03 4.38376e+03 2.79091e+03 3.05309e+02 -9.04713e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40787e+03 1.27506e+04 7.36435e+04 -6.21254e+05 1.87076e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23282e+05 9.99388e+04 -4.23343e+05 -3.83084e+05 2.98742e+02 Pressure (bar) Constr. rmsd -1.75966e+02 0.00000e+00 Step Time 3260000 6520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70283e+03 4.50616e+03 2.87818e+03 2.79062e+02 -8.44883e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42213e+03 1.27571e+04 7.65992e+04 -6.24892e+05 1.91041e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23682e+05 1.00422e+05 -4.23260e+05 -3.82724e+05 3.00186e+02 Pressure (bar) Constr. rmsd 3.41527e+02 0.00000e+00 Step Time 3265000 6530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52691e+03 4.57640e+03 2.85621e+03 2.84651e+02 -8.85574e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40644e+03 1.28883e+04 7.55089e+04 -6.23757e+05 1.83409e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23760e+05 1.00470e+05 -4.23291e+05 -3.82952e+05 3.00328e+02 Pressure (bar) Constr. rmsd 1.45798e+01 0.00000e+00 Step Time 3270000 6540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73890e+03 4.44071e+03 2.81994e+03 2.49416e+02 -9.09131e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42692e+03 1.28932e+04 7.37899e+04 -6.20076e+05 1.88392e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21742e+05 1.00277e+05 -4.21465e+05 -3.83093e+05 2.99753e+02 Pressure (bar) Constr. rmsd -1.47251e+02 0.00000e+00 Step Time 3275000 6550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65517e+03 4.32968e+03 2.81191e+03 2.96489e+02 -8.78688e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42860e+03 1.27873e+04 7.52779e+04 -6.22772e+05 1.89566e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23168e+05 1.00711e+05 -4.22457e+05 -3.82957e+05 3.01049e+02 Pressure (bar) Constr. rmsd 9.94154e+01 0.00000e+00 Step Time 3280000 6560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72203e+03 4.46916e+03 2.78859e+03 2.85817e+02 -8.69811e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39547e+03 1.26906e+04 7.56560e+04 -6.23169e+05 1.88398e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23147e+05 9.93283e+04 -4.23819e+05 -3.82729e+05 2.96917e+02 Pressure (bar) Constr. rmsd 1.20444e+02 0.00000e+00 Step Time 3285000 6570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56196e+03 4.25702e+03 2.87961e+03 2.79252e+02 -8.64828e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45574e+03 1.29788e+04 7.56150e+04 -6.22780e+05 1.83695e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22780e+05 9.97839e+04 -4.22996e+05 -3.82625e+05 2.98279e+02 Pressure (bar) Constr. rmsd 1.59954e+02 0.00000e+00 Step Time 3290000 6580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64640e+03 4.63815e+03 2.85937e+03 2.82000e+02 -9.00662e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44403e+03 1.26899e+04 7.61300e+04 -6.23091e+05 1.81771e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22484e+05 9.99369e+04 -4.22547e+05 -3.82418e+05 2.98736e+02 Pressure (bar) Constr. rmsd 3.47545e+02 0.00000e+00 Step Time 3295000 6590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62716e+03 4.52713e+03 2.83200e+03 3.10480e+02 -8.90404e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39207e+03 1.29214e+04 7.49239e+04 -6.21589e+05 1.86413e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22081e+05 9.98253e+04 -4.22256e+05 -3.82589e+05 2.98402e+02 Pressure (bar) Constr. rmsd 2.41725e+01 0.00000e+00 Step Time 3300000 6600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65976e+03 4.20906e+03 2.87083e+03 3.10847e+02 -8.95684e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41072e+03 1.28547e+04 7.51534e+04 -6.23082e+05 1.84758e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23661e+05 9.99022e+04 -4.23759e+05 -3.82545e+05 2.98633e+02 Pressure (bar) Constr. rmsd 1.44589e+00 0.00000e+00 Step Time 3305000 6610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69463e+03 4.47302e+03 2.78160e+03 2.66957e+02 -8.50745e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34531e+03 1.27149e+04 7.54717e+04 -6.22369e+05 1.86448e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22607e+05 9.97097e+04 -4.22898e+05 -3.82372e+05 2.98057e+02 Pressure (bar) Constr. rmsd 1.10229e+02 0.00000e+00 Step Time 3310000 6620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62228e+03 4.28179e+03 2.74058e+03 2.81409e+02 -8.63771e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39245e+03 1.26568e+04 7.48652e+04 -6.20920e+05 1.88214e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22061e+05 9.91212e+04 -4.22940e+05 -3.82530e+05 2.96298e+02 Pressure (bar) Constr. rmsd 7.53378e+01 0.00000e+00 Step Time 3315000 6630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66872e+03 4.40687e+03 2.74672e+03 2.92335e+02 -8.72679e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41421e+03 1.29033e+04 7.49407e+04 -6.22282e+05 1.86287e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22919e+05 9.92559e+04 -4.23664e+05 -3.82154e+05 2.96700e+02 Pressure (bar) Constr. rmsd 4.31812e+01 0.00000e+00 Step Time 3320000 6640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60199e+03 4.41393e+03 2.80816e+03 2.66497e+02 -8.86511e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34852e+03 1.28070e+04 7.38369e+04 -6.20248e+05 1.82514e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22226e+05 1.00300e+05 -4.21926e+05 -3.82646e+05 2.99823e+02 Pressure (bar) Constr. rmsd -1.10775e+02 0.00000e+00 Step Time 3325000 6650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56596e+03 4.57193e+03 2.67582e+03 2.76797e+02 -9.13643e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39813e+03 1.26972e+04 7.52260e+04 -6.21071e+05 1.84660e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21726e+05 9.96697e+04 -4.22056e+05 -3.82351e+05 2.97937e+02 Pressure (bar) Constr. rmsd 2.47223e+02 0.00000e+00 Step Time 3330000 6660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55957e+03 4.52464e+03 2.87885e+03 3.11431e+02 -8.98826e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36347e+03 1.26589e+04 7.41315e+04 -6.20952e+05 1.86132e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22561e+05 9.97372e+04 -4.22824e+05 -3.82309e+05 2.98139e+02 Pressure (bar) Constr. rmsd -5.36502e+01 0.00000e+00 Step Time 3335000 6670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75769e+03 4.39290e+03 2.84236e+03 2.61502e+02 -9.11438e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33114e+03 1.28205e+04 7.44459e+04 -6.20591e+05 1.91664e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21734e+05 9.93932e+04 -4.22341e+05 -3.81920e+05 2.97111e+02 Pressure (bar) Constr. rmsd -2.79700e+01 0.00000e+00 Step Time 3340000 6680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64389e+03 4.44291e+03 2.84082e+03 2.95472e+02 -8.88096e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37002e+03 1.26961e+04 7.41142e+04 -6.22388e+05 1.85329e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24020e+05 9.98907e+04 -4.24129e+05 -3.82073e+05 2.98598e+02 Pressure (bar) Constr. rmsd -2.07804e+02 0.00000e+00 Step Time 3345000 6690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59457e+03 4.26635e+03 2.88750e+03 2.93435e+02 -9.06030e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41799e+03 1.30056e+04 7.38736e+04 -6.22548e+05 1.82888e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24286e+05 9.93221e+04 -4.24964e+05 -3.82034e+05 2.96898e+02 Pressure (bar) Constr. rmsd -1.41511e+02 0.00000e+00 Step Time 3350000 6700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51107e+03 4.19214e+03 2.84361e+03 2.97097e+02 -8.82609e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45808e+03 1.28992e+04 7.46706e+04 -6.21964e+05 1.87544e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23100e+05 9.95194e+04 -4.23580e+05 -3.81636e+05 2.97488e+02 Pressure (bar) Constr. rmsd 7.52559e+01 0.00000e+00 Step Time 3355000 6710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65036e+03 4.33918e+03 2.78447e+03 2.48188e+02 -9.03130e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38462e+03 1.28562e+04 7.33061e+04 -6.20542e+05 1.77030e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23106e+05 9.96289e+04 -4.23477e+05 -3.81613e+05 2.97815e+02 Pressure (bar) Constr. rmsd -2.20838e+02 0.00000e+00 Step Time 3360000 6720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52571e+03 4.36137e+03 2.83579e+03 2.78418e+02 -9.08235e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47437e+03 1.29154e+04 7.35462e+04 -6.19976e+05 1.88930e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22057e+05 9.91827e+04 -4.22875e+05 -3.82058e+05 2.96482e+02 Pressure (bar) Constr. rmsd -8.70144e+01 0.00000e+00 Step Time 3365000 6730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60566e+03 4.28128e+03 2.78505e+03 2.95022e+02 -9.04104e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36657e+03 1.27281e+04 7.38314e+04 -6.20779e+05 1.87581e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22914e+05 9.89230e+04 -4.23992e+05 -3.81992e+05 2.95705e+02 Pressure (bar) Constr. rmsd -2.23688e+02 0.00000e+00 Step Time 3370000 6740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75045e+03 4.36291e+03 2.89851e+03 3.06978e+02 -9.10205e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42841e+03 1.25711e+04 7.36555e+04 -6.20760e+05 1.86610e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22830e+05 9.92320e+04 -4.23598e+05 -3.81808e+05 2.96629e+02 Pressure (bar) Constr. rmsd -2.69460e+02 0.00000e+00 Step Time 3375000 6750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53859e+03 4.42521e+03 2.82022e+03 2.97956e+02 -8.70792e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42117e+03 1.26373e+04 7.38670e+04 -6.20378e+05 1.82802e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22413e+05 9.94493e+04 -4.22964e+05 -3.81776e+05 2.97279e+02 Pressure (bar) Constr. rmsd -1.04028e+02 0.00000e+00 Step Time 3380000 6760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58421e+03 4.54316e+03 2.77315e+03 2.82772e+02 -8.91031e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41686e+03 1.28554e+04 7.48194e+04 -6.21410e+05 1.94798e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22078e+05 1.00172e+05 -4.21906e+05 -3.81476e+05 2.99440e+02 Pressure (bar) Constr. rmsd 1.05961e+01 0.00000e+00 Step Time 3385000 6770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59873e+03 4.19805e+03 2.88803e+03 2.92591e+02 -8.57410e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46177e+03 1.28285e+04 7.48083e+04 -6.21470e+05 1.89611e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22355e+05 9.98466e+04 -4.22509e+05 -3.81223e+05 2.98466e+02 Pressure (bar) Constr. rmsd 1.09599e+02 0.00000e+00 Step Time 3390000 6780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49494e+03 4.41909e+03 2.87546e+03 2.43448e+02 -8.94692e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45283e+03 1.28646e+04 7.32454e+04 -6.20256e+05 1.85464e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22700e+05 9.95841e+04 -4.23116e+05 -3.81178e+05 2.97682e+02 Pressure (bar) Constr. rmsd -6.58053e+01 0.00000e+00 Step Time 3395000 6790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60538e+03 4.41767e+03 2.82325e+03 2.84744e+02 -8.57485e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41754e+03 1.28283e+04 7.47760e+04 -6.22566e+05 1.87643e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23394e+05 9.92177e+04 -4.24177e+05 -3.81348e+05 2.96586e+02 Pressure (bar) Constr. rmsd -4.37303e+01 0.00000e+00 Step Time 3400000 6800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69902e+03 4.50315e+03 2.88002e+03 3.01849e+02 -8.95192e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41129e+03 1.26352e+04 7.51610e+04 -6.23824e+05 1.88835e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24240e+05 9.96079e+04 -4.24632e+05 -3.81208e+05 2.97753e+02 Pressure (bar) Constr. rmsd -8.06328e+01 0.00000e+00 Step Time 3405000 6810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63043e+03 4.39078e+03 2.74315e+03 2.72414e+02 -8.48856e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41794e+03 1.25965e+04 7.40664e+04 -6.20477e+05 1.82518e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22383e+05 9.99110e+04 -4.22472e+05 -3.81363e+05 2.98659e+02 Pressure (bar) Constr. rmsd -7.94775e+01 0.00000e+00 Step Time 3410000 6820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75815e+03 4.38349e+03 2.86331e+03 2.68636e+02 -8.91888e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37506e+03 1.28161e+04 7.46135e+04 -6.19378e+05 1.84745e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.20344e+05 9.98750e+04 -4.20469e+05 -3.81333e+05 2.98551e+02 Pressure (bar) Constr. rmsd -3.87283e+01 0.00000e+00 Step Time 3415000 6830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56432e+03 4.21989e+03 2.80160e+03 2.82391e+02 -8.48830e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41479e+03 1.28655e+04 7.52819e+04 -6.21903e+05 1.87690e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22444e+05 1.00009e+05 -4.22435e+05 -3.81003e+05 2.98952e+02 Pressure (bar) Constr. rmsd 9.37627e+01 0.00000e+00 Step Time 3420000 6840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76841e+03 4.52700e+03 2.73339e+03 2.47608e+02 -8.34137e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39130e+03 1.26021e+04 7.44165e+04 -6.21523e+05 1.82197e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22849e+05 9.94286e+04 -4.23421e+05 -3.80956e+05 2.97217e+02 Pressure (bar) Constr. rmsd -1.46696e+02 0.00000e+00 Step Time 3425000 6850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60334e+03 4.26393e+03 2.91896e+03 3.06964e+02 -8.98077e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47573e+03 1.27350e+04 7.62538e+04 -6.24049e+05 1.83085e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23558e+05 9.88494e+04 -4.24709e+05 -3.80913e+05 2.95485e+02 Pressure (bar) Constr. rmsd 2.93809e+02 0.00000e+00 Step Time 3430000 6860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65900e+03 4.45040e+03 2.78702e+03 2.88331e+02 -8.80093e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41010e+03 1.26903e+04 7.37974e+04 -6.19341e+05 1.85028e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21288e+05 1.00216e+05 -4.21073e+05 -3.80787e+05 2.99569e+02 Pressure (bar) Constr. rmsd -1.47616e+02 0.00000e+00 Step Time 3435000 6870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60348e+03 4.58924e+03 2.78395e+03 2.77633e+02 -8.71509e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39568e+03 1.26887e+04 7.58815e+04 -6.22409e+05 1.79953e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22261e+05 9.95437e+04 -4.22717e+05 -3.80918e+05 2.97561e+02 Pressure (bar) Constr. rmsd 1.55871e+02 0.00000e+00 Step Time 3440000 6880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55251e+03 4.26880e+03 2.89374e+03 2.60498e+02 -8.88972e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44774e+03 1.28476e+04 7.55225e+04 -6.23722e+05 1.77209e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24046e+05 9.94941e+04 -4.24552e+05 -3.80829e+05 2.97412e+02 Pressure (bar) Constr. rmsd 1.58987e+01 0.00000e+00 Step Time 3445000 6890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65021e+03 4.33962e+03 2.75407e+03 2.90086e+02 -8.89578e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46788e+03 1.27694e+04 7.61671e+04 -6.23403e+05 1.82582e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23028e+05 1.00028e+05 -4.23000e+05 -3.80827e+05 2.99009e+02 Pressure (bar) Constr. rmsd 2.19768e+02 0.00000e+00 Step Time 3450000 6900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59849e+03 4.36218e+03 2.80710e+03 2.99979e+02 -8.87014e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39689e+03 1.26907e+04 7.35145e+04 -6.20527e+05 1.90302e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22841e+05 9.95981e+04 -4.23243e+05 -3.80775e+05 2.97723e+02 Pressure (bar) Constr. rmsd -1.99481e+02 0.00000e+00 Step Time 3455000 6910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49359e+03 4.36406e+03 2.77362e+03 2.94899e+02 -8.92150e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48502e+03 1.29731e+04 7.45601e+04 -6.22457e+05 1.77789e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23627e+05 9.98836e+04 -4.23743e+05 -3.80322e+05 2.98577e+02 Pressure (bar) Constr. rmsd 1.67207e+02 0.00000e+00 Step Time 3460000 6920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56438e+03 4.29848e+03 2.73653e+03 2.94029e+02 -8.22239e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40822e+03 1.26826e+04 7.52959e+04 -6.22041e+05 1.86622e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22717e+05 9.93587e+04 -4.23358e+05 -3.80417e+05 2.97008e+02 Pressure (bar) Constr. rmsd 7.08876e+01 0.00000e+00 Step Time 3465000 6930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73514e+03 4.34603e+03 2.90361e+03 3.17048e+02 -8.98925e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37143e+03 1.26310e+04 7.41372e+04 -6.21899e+05 1.92010e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23437e+05 9.97386e+04 -4.23698e+05 -3.80317e+05 2.98143e+02 Pressure (bar) Constr. rmsd -1.67515e+02 0.00000e+00 Step Time 3470000 6940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59991e+03 4.29997e+03 2.82235e+03 2.60009e+02 -8.82676e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44391e+03 1.28600e+04 7.42602e+04 -6.20994e+05 1.92354e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22407e+05 9.92694e+04 -4.23137e+05 -3.80871e+05 2.96741e+02 Pressure (bar) Constr. rmsd -1.52938e+02 0.00000e+00 Step Time 3475000 6950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56452e+03 4.37432e+03 2.76109e+03 2.79227e+02 -8.10072e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43485e+03 1.29476e+04 7.51171e+04 -6.22136e+05 1.93010e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22537e+05 9.93311e+04 -4.23206e+05 -3.80767e+05 2.96925e+02 Pressure (bar) Constr. rmsd 5.19471e+01 0.00000e+00 Step Time 3480000 6960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54447e+03 4.31761e+03 2.78220e+03 2.49494e+02 -8.74902e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51301e+03 1.31098e+04 7.51928e+04 -6.23404e+05 1.87864e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23691e+05 9.91280e+04 -4.24562e+05 -3.80437e+05 2.96318e+02 Pressure (bar) Constr. rmsd 8.20964e+01 0.00000e+00 Step Time 3485000 6970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55312e+03 4.26425e+03 2.72229e+03 3.16124e+02 -9.15746e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39573e+03 1.29945e+04 7.54749e+04 -6.21427e+05 1.85344e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21769e+05 9.97146e+04 -4.22054e+05 -3.80414e+05 2.98071e+02 Pressure (bar) Constr. rmsd 9.14167e+01 0.00000e+00 Step Time 3490000 6980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57508e+03 4.35534e+03 2.79637e+03 2.61642e+02 -8.81792e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42566e+03 1.29075e+04 7.40850e+04 -6.21370e+05 1.82123e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23024e+05 1.00632e+05 -4.22392e+05 -3.80158e+05 3.00814e+02 Pressure (bar) Constr. rmsd -3.45406e+00 0.00000e+00 Step Time 3495000 6990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66277e+03 4.28960e+03 2.78240e+03 2.81512e+02 -8.65493e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38089e+03 1.28970e+04 7.43819e+04 -6.21452e+05 1.89833e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22743e+05 1.00588e+05 -4.22155e+05 -3.80254e+05 3.00682e+02 Pressure (bar) Constr. rmsd 5.26316e-01 0.00000e+00 Step Time 3500000 7000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66368e+03 4.29112e+03 2.69613e+03 3.32501e+02 -8.73374e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37521e+03 1.28616e+04 7.60598e+04 -6.24463e+05 1.87332e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24183e+05 1.00861e+05 -4.23322e+05 -3.80012e+05 3.01497e+02 Pressure (bar) Constr. rmsd 8.39802e+01 0.00000e+00 Step Time 3505000 7010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59892e+03 4.33615e+03 2.80771e+03 2.79394e+02 -8.96836e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43999e+03 1.28657e+04 7.49146e+04 -6.22331e+05 1.80849e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23177e+05 9.99401e+04 -4.23237e+05 -3.79750e+05 2.98746e+02 Pressure (bar) Constr. rmsd 1.49483e+02 0.00000e+00 Step Time 3510000 7020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.45769e+03 4.60048e+03 2.79053e+03 2.66522e+02 -8.59717e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35246e+03 1.29251e+04 7.54013e+04 -6.23414e+05 1.83839e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23641e+05 1.00429e+05 -4.23213e+05 -3.79581e+05 3.00206e+02 Pressure (bar) Constr. rmsd 1.24587e+02 0.00000e+00 Step Time 3515000 7030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68120e+03 4.45099e+03 2.79188e+03 2.97398e+02 -8.42815e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39791e+03 1.27127e+04 7.37223e+04 -6.21395e+05 1.85537e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23328e+05 9.97536e+04 -4.23575e+05 -3.79772e+05 2.98188e+02 Pressure (bar) Constr. rmsd -8.83302e+01 0.00000e+00 Step Time 3520000 7040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62220e+03 4.44076e+03 2.84327e+03 3.00054e+02 -9.07672e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41848e+03 1.29629e+04 7.50964e+04 -6.22494e+05 1.85228e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22866e+05 1.00013e+05 -4.22853e+05 -3.79802e+05 2.98963e+02 Pressure (bar) Constr. rmsd 1.17688e+02 0.00000e+00 Step Time 3525000 7050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50229e+03 4.33958e+03 2.83549e+03 3.00652e+02 -8.86169e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45130e+03 1.30855e+04 7.48740e+04 -6.21372e+05 1.80964e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22060e+05 9.98752e+04 -4.22185e+05 -3.79729e+05 2.98552e+02 Pressure (bar) Constr. rmsd 1.49188e+02 0.00000e+00 Step Time 3530000 7060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67288e+03 4.50743e+03 2.81808e+03 2.74478e+02 -8.75350e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43157e+03 1.28259e+04 7.50176e+04 -6.22461e+05 1.92043e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22868e+05 1.00292e+05 -4.22576e+05 -3.79736e+05 2.99798e+02 Pressure (bar) Constr. rmsd 2.92678e+01 0.00000e+00 Step Time 3535000 7070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75002e+03 4.39916e+03 2.78076e+03 2.72657e+02 -8.67523e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39329e+03 1.27777e+04 7.45497e+04 -6.21970e+05 1.89902e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23015e+05 1.00373e+05 -4.22642e+05 -3.79475e+05 3.00040e+02 Pressure (bar) Constr. rmsd 3.43456e+01 0.00000e+00 Step Time 3540000 7080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65969e+03 4.50870e+03 2.82610e+03 3.15092e+02 -8.65935e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37698e+03 1.25532e+04 7.60566e+04 -6.22768e+05 1.82517e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22513e+05 1.00045e+05 -4.22468e+05 -3.79755e+05 2.99060e+02 Pressure (bar) Constr. rmsd 1.43956e+02 0.00000e+00 Step Time 3545000 7090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59551e+03 4.28357e+03 2.82169e+03 3.13017e+02 -8.57424e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44620e+03 1.27651e+04 7.60981e+04 -6.24132e+05 1.86331e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23803e+05 9.98275e+04 -4.23975e+05 -3.79253e+05 2.98409e+02 Pressure (bar) Constr. rmsd 2.33908e+02 0.00000e+00 Step Time 3550000 7100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58273e+03 4.52958e+03 2.67410e+03 2.81099e+02 -8.49615e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38773e+03 1.26548e+04 7.41703e+04 -6.21000e+05 1.84598e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22723e+05 1.00280e+05 -4.22443e+05 -3.79434e+05 2.99761e+02 Pressure (bar) Constr. rmsd -6.68016e+01 0.00000e+00 Step Time 3555000 7110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60137e+03 4.61145e+03 2.82826e+03 2.82543e+02 -8.72770e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40929e+03 1.27434e+04 7.38807e+04 -6.20285e+05 1.89934e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21901e+05 9.90023e+04 -4.22899e+05 -3.79325e+05 2.95942e+02 Pressure (bar) Constr. rmsd -9.41629e+01 0.00000e+00 Step Time 3560000 7120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57465e+03 4.55332e+03 2.81966e+03 2.82479e+02 -9.12059e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46271e+03 1.29884e+04 7.43686e+04 -6.21918e+05 1.88400e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22896e+05 9.89818e+04 -4.23915e+05 -3.79426e+05 2.95881e+02 Pressure (bar) Constr. rmsd -1.59484e+01 0.00000e+00 Step Time 3565000 7130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62695e+03 4.40190e+03 2.86809e+03 2.79714e+02 -8.34008e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37342e+03 1.26297e+04 7.48884e+04 -6.21296e+05 1.79221e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22269e+05 9.91528e+04 -4.23116e+05 -3.79275e+05 2.96392e+02 Pressure (bar) Constr. rmsd 5.08946e+01 0.00000e+00 Step Time 3570000 7140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58180e+03 4.28465e+03 2.87010e+03 2.83645e+02 -9.01069e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46051e+03 1.30450e+04 7.44920e+04 -6.21919e+05 1.87635e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22926e+05 1.00167e+05 -4.22759e+05 -3.79171e+05 2.99424e+02 Pressure (bar) Constr. rmsd 1.38268e+01 0.00000e+00 Step Time 3575000 7150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50589e+03 4.48305e+03 2.80655e+03 2.79029e+02 -8.86635e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40266e+03 1.28867e+04 7.26614e+04 -6.19646e+05 1.94532e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22562e+05 1.00158e+05 -4.22404e+05 -3.79100e+05 2.99398e+02 Pressure (bar) Constr. rmsd -2.96215e+02 0.00000e+00 Step Time 3580000 7160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59232e+03 4.49995e+03 2.79760e+03 2.78796e+02 -8.36281e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45061e+03 1.27044e+04 7.25734e+04 -6.18974e+05 1.85188e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22062e+05 9.98736e+04 -4.22188e+05 -3.78858e+05 2.98547e+02 Pressure (bar) Constr. rmsd -1.72469e+02 0.00000e+00 Step Time 3585000 7170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62455e+03 4.30402e+03 2.88754e+03 2.43533e+02 -9.20120e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41588e+03 1.27958e+04 7.43848e+04 -6.20368e+05 1.85361e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21779e+05 1.00698e+05 -4.21081e+05 -3.78897e+05 3.01011e+02 Pressure (bar) Constr. rmsd 1.47568e+00 0.00000e+00 Step Time 3590000 7180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61805e+03 4.42715e+03 2.78163e+03 2.74017e+02 -8.43738e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44881e+03 1.28413e+04 7.29579e+04 -6.19842e+05 1.85075e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22486e+05 9.89688e+04 -4.23517e+05 -3.78926e+05 2.95842e+02 Pressure (bar) Constr. rmsd -1.97786e+02 0.00000e+00 Step Time 3595000 7190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52177e+03 4.38558e+03 2.82933e+03 2.36887e+02 -8.28555e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44281e+03 1.30042e+04 7.42032e+04 -6.21348e+05 1.85549e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22697e+05 9.92667e+04 -4.23431e+05 -3.78870e+05 2.96733e+02 Pressure (bar) Constr. rmsd -5.77541e+01 0.00000e+00 Step Time 3600000 7200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68006e+03 4.26868e+03 2.80436e+03 2.88909e+02 -8.75154e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43123e+03 1.27979e+04 7.43604e+04 -6.21315e+05 1.79703e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22761e+05 1.00688e+05 -4.22073e+05 -3.78678e+05 3.00981e+02 Pressure (bar) Constr. rmsd -2.50168e+01 0.00000e+00 Step Time 3605000 7210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61127e+03 4.18353e+03 2.74216e+03 2.73984e+02 -8.63812e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42784e+03 1.29303e+04 7.49535e+04 -6.22337e+05 1.87280e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23205e+05 9.98464e+04 -4.23359e+05 -3.78824e+05 2.98466e+02 Pressure (bar) Constr. rmsd 1.08169e+02 0.00000e+00 Step Time 3610000 7220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62872e+03 4.40158e+03 2.78973e+03 2.86040e+02 -8.62868e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42302e+03 1.29564e+04 7.50863e+04 -6.22489e+05 1.83039e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22950e+05 9.97218e+04 -4.23228e+05 -3.78792e+05 2.98093e+02 Pressure (bar) Constr. rmsd -6.12547e+01 0.00000e+00 Step Time 3615000 7230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77162e+03 4.21204e+03 2.78781e+03 2.90449e+02 -8.60473e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45336e+03 1.28709e+04 7.48041e+04 -6.20879e+05 1.88140e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21668e+05 1.00237e+05 -4.21431e+05 -3.78624e+05 2.99633e+02 Pressure (bar) Constr. rmsd 6.45309e+01 0.00000e+00 Step Time 3620000 7240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58487e+03 4.42401e+03 2.84083e+03 2.51817e+02 -8.88632e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46002e+03 1.29180e+04 7.47054e+04 -6.22022e+05 1.87800e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22848e+05 1.00169e+05 -4.22679e+05 -3.78507e+05 2.99429e+02 Pressure (bar) Constr. rmsd 2.13820e+01 0.00000e+00 Step Time 3625000 7250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66241e+03 4.44149e+03 2.84978e+03 2.89371e+02 -8.87288e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47764e+03 1.29710e+04 7.56589e+04 -6.23687e+05 1.91316e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23311e+05 9.93117e+04 -4.23999e+05 -3.78482e+05 2.96867e+02 Pressure (bar) Constr. rmsd 1.66214e+02 0.00000e+00 Step Time 3630000 7260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70831e+03 4.39550e+03 2.81022e+03 2.53137e+02 -8.59076e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50609e+03 1.26823e+04 7.53432e+04 -6.23041e+05 1.83932e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23362e+05 1.00124e+05 -4.23238e+05 -3.78278e+05 2.99297e+02 Pressure (bar) Constr. rmsd 1.07246e+02 0.00000e+00 Step Time 3635000 7270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63982e+03 4.53100e+03 2.82857e+03 2.79661e+02 -8.84799e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46640e+03 1.28019e+04 7.40246e+04 -6.20239e+05 1.86161e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21691e+05 1.00506e+05 -4.21185e+05 -3.78408e+05 3.00437e+02 Pressure (bar) Constr. rmsd 8.21452e+00 0.00000e+00 Step Time 3640000 7280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64321e+03 4.53940e+03 2.70910e+03 2.86143e+02 -8.37746e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43058e+03 1.27613e+04 7.46358e+04 -6.22398e+05 1.94462e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23286e+05 9.91531e+04 -4.24133e+05 -3.78442e+05 2.96393e+02 Pressure (bar) Constr. rmsd -1.71991e+01 0.00000e+00 Step Time 3645000 7290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55106e+03 4.48228e+03 2.83680e+03 2.81131e+02 -9.00244e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44340e+03 1.28061e+04 7.47390e+04 -6.22421e+05 1.87394e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23308e+05 1.00225e+05 -4.23083e+05 -3.78460e+05 2.99597e+02 Pressure (bar) Constr. rmsd -2.14047e+00 0.00000e+00 Step Time 3650000 7300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78728e+03 4.25094e+03 2.81203e+03 2.97818e+02 -8.97093e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36047e+03 1.28567e+04 7.45655e+04 -6.21379e+05 1.88245e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22463e+05 9.90766e+04 -4.23387e+05 -3.78007e+05 2.96165e+02 Pressure (bar) Constr. rmsd -2.35399e+01 0.00000e+00 Step Time 3655000 7310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59765e+03 4.52142e+03 2.79440e+03 2.72625e+02 -8.53500e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42306e+03 1.27756e+04 7.36159e+04 -6.20407e+05 1.88672e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22373e+05 9.96958e+04 -4.22677e+05 -3.78126e+05 2.98015e+02 Pressure (bar) Constr. rmsd -1.28066e+02 0.00000e+00 Step Time 3660000 7320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50082e+03 4.32276e+03 2.82347e+03 2.78779e+02 -8.75872e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50032e+03 1.29014e+04 7.38782e+04 -6.21144e+05 1.78393e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23030e+05 1.00425e+05 -4.22605e+05 -3.77950e+05 3.00195e+02 Pressure (bar) Constr. rmsd -1.22471e+01 0.00000e+00 Step Time 3665000 7330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65631e+03 4.38180e+03 2.89859e+03 2.57146e+02 -8.80246e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44568e+03 1.26861e+04 7.38111e+04 -6.20341e+05 1.92460e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22160e+05 9.93178e+04 -4.22843e+05 -3.77963e+05 2.96885e+02 Pressure (bar) Constr. rmsd -5.06222e+01 0.00000e+00 Step Time 3670000 7340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62060e+03 4.53822e+03 2.88185e+03 2.55587e+02 -8.92998e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44068e+03 1.27827e+04 7.42455e+04 -6.20405e+05 1.85258e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21680e+05 1.00548e+05 -4.21133e+05 -3.78099e+05 3.00562e+02 Pressure (bar) Constr. rmsd -2.43499e+01 0.00000e+00 Step Time 3675000 7350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67403e+03 4.26263e+03 2.81812e+03 2.76248e+02 -9.09487e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43319e+03 1.29153e+04 7.40338e+04 -6.21028e+05 1.83449e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22690e+05 9.99500e+04 -4.22740e+05 -3.77741e+05 2.98775e+02 Pressure (bar) Constr. rmsd -1.28963e+02 0.00000e+00 Step Time 3680000 7360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63378e+03 4.26960e+03 2.78992e+03 2.66455e+02 -8.80740e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40331e+03 1.30056e+04 7.39069e+04 -6.21038e+05 1.88350e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22760e+05 9.96073e+04 -4.23153e+05 -3.77895e+05 2.97751e+02 Pressure (bar) Constr. rmsd -2.08464e+02 0.00000e+00 Step Time 3685000 7370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63652e+03 4.41777e+03 2.83595e+03 2.66494e+02 -8.57694e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44877e+03 1.26793e+04 7.35025e+04 -6.21437e+05 1.86920e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23638e+05 9.99831e+04 -4.23655e+05 -3.77602e+05 2.98874e+02 Pressure (bar) Constr. rmsd -1.69706e+02 0.00000e+00 Step Time 3690000 7380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62787e+03 4.59654e+03 2.81099e+03 2.37156e+02 -8.25397e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41527e+03 1.25626e+04 7.47054e+04 -6.21249e+05 1.85842e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22260e+05 9.99444e+04 -4.22315e+05 -3.78016e+05 2.98758e+02 Pressure (bar) Constr. rmsd 8.57654e+01 0.00000e+00 Step Time 3695000 7390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65989e+03 4.23673e+03 2.88716e+03 2.69345e+02 -8.87972e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43107e+03 1.28352e+04 7.46623e+04 -6.20717e+05 1.84962e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21773e+05 1.00349e+05 -4.21425e+05 -3.77515e+05 2.99967e+02 Pressure (bar) Constr. rmsd -2.20029e+01 0.00000e+00 Step Time 3700000 7400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60812e+03 4.46444e+03 2.71332e+03 2.78006e+02 -8.47398e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41295e+03 1.27609e+04 7.38752e+04 -6.21037e+05 1.89915e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22872e+05 9.87672e+04 -4.24105e+05 -3.77741e+05 2.95240e+02 Pressure (bar) Constr. rmsd -1.66069e+02 0.00000e+00 Step Time 3705000 7410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61902e+03 4.42573e+03 2.73077e+03 2.74875e+02 -8.66762e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39831e+03 1.27285e+04 7.46811e+04 -6.21758e+05 1.84081e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22926e+05 1.00331e+05 -4.22594e+05 -3.77143e+05 2.99915e+02 Pressure (bar) Constr. rmsd 7.00505e+01 0.00000e+00 Step Time 3710000 7420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56722e+03 4.32025e+03 2.79190e+03 3.23070e+02 -8.74890e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46170e+03 1.28106e+04 7.50012e+04 -6.22094e+05 1.85531e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22838e+05 9.92071e+04 -4.23631e+05 -3.77307e+05 2.96555e+02 Pressure (bar) Constr. rmsd 1.13315e+02 0.00000e+00 Step Time 3715000 7430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61891e+03 4.28519e+03 2.85282e+03 2.85443e+02 -9.20207e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45229e+03 1.28964e+04 7.37824e+04 -6.21072e+05 1.72802e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23090e+05 9.91178e+04 -4.23972e+05 -3.77186e+05 2.96288e+02 Pressure (bar) Constr. rmsd -3.64623e+01 0.00000e+00 Step Time 3720000 7440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58103e+03 4.50034e+03 2.74503e+03 2.72424e+02 -8.74556e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41335e+03 1.25739e+04 7.52089e+04 -6.22259e+05 1.85547e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22983e+05 1.00110e+05 -4.22873e+05 -3.77418e+05 2.99255e+02 Pressure (bar) Constr. rmsd 5.28408e+01 0.00000e+00 Step Time 3725000 7450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56641e+03 4.39873e+03 2.72615e+03 2.68174e+02 -8.66500e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38778e+03 1.28410e+04 7.43069e+04 -6.21922e+05 1.86259e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23431e+05 9.95530e+04 -4.23878e+05 -3.77199e+05 2.97589e+02 Pressure (bar) Constr. rmsd -1.29032e+02 0.00000e+00 Step Time 3730000 7460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61105e+03 4.40385e+03 2.84525e+03 3.19068e+02 -8.46449e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44138e+03 1.26210e+04 7.53870e+04 -6.22433e+05 1.84143e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22809e+05 1.00043e+05 -4.22766e+05 -3.77310e+05 2.99053e+02 Pressure (bar) Constr. rmsd 7.53197e+01 0.00000e+00 Step Time 3735000 7470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66658e+03 4.23835e+03 2.95714e+03 3.19553e+02 -8.53146e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48654e+03 1.28293e+04 7.46159e+04 -6.21399e+05 1.83534e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22303e+05 9.95579e+04 -4.22746e+05 -3.77156e+05 2.97603e+02 Pressure (bar) Constr. rmsd 1.13821e+01 0.00000e+00 Step Time 3740000 7480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51808e+03 4.50443e+03 2.82481e+03 2.65911e+02 -8.59361e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42868e+03 1.26913e+04 7.44704e+04 -6.20324e+05 1.98603e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21494e+05 9.89216e+04 -4.22572e+05 -3.76892e+05 2.95701e+02 Pressure (bar) Constr. rmsd 1.72344e+02 0.00000e+00 Step Time 3745000 7490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65990e+03 4.60548e+03 2.83726e+03 3.08601e+02 -8.68101e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45181e+03 1.26874e+04 7.39268e+04 -6.19970e+05 1.83296e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21528e+05 9.98347e+04 -4.21693e+05 -3.76998e+05 2.98431e+02 Pressure (bar) Constr. rmsd -2.60862e+01 0.00000e+00 Step Time 3750000 7500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61322e+03 4.50426e+03 2.79428e+03 3.04217e+02 -8.99570e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39629e+03 1.26757e+04 7.51365e+04 -6.22494e+05 1.85905e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23110e+05 9.95770e+04 -4.23533e+05 -3.76926e+05 2.97660e+02 Pressure (bar) Constr. rmsd 1.60920e+02 0.00000e+00 Step Time 3755000 7510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62859e+03 4.32550e+03 2.80191e+03 2.90018e+02 -9.19674e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46839e+03 1.28610e+04 7.47710e+04 -6.21486e+05 1.82871e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22431e+05 9.95197e+04 -4.22911e+05 -3.77068e+05 2.97489e+02 Pressure (bar) Constr. rmsd 8.32267e+00 0.00000e+00 Step Time 3760000 7520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66983e+03 4.52601e+03 2.82142e+03 2.88331e+02 -8.32771e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38762e+03 1.26535e+04 7.46233e+04 -6.21191e+05 1.85624e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22197e+05 9.96094e+04 -4.22588e+05 -3.76817e+05 2.97757e+02 Pressure (bar) Constr. rmsd 4.33645e+01 0.00000e+00 Step Time 3765000 7530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56224e+03 4.55900e+03 2.80042e+03 2.87789e+02 -8.61760e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40968e+03 1.30073e+04 7.61814e+04 -6.24130e+05 1.86909e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23315e+05 1.00568e+05 -4.22747e+05 -3.76703e+05 3.00624e+02 Pressure (bar) Constr. rmsd 2.00629e+02 0.00000e+00 Step Time 3770000 7540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70027e+03 4.47356e+03 2.89071e+03 3.18381e+02 -9.25355e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38851e+03 1.28177e+04 7.45840e+04 -6.21120e+05 1.85159e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22021e+05 9.98328e+04 -4.22188e+05 -3.76616e+05 2.98425e+02 Pressure (bar) Constr. rmsd -5.28425e+01 0.00000e+00 Step Time 3775000 7550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72422e+03 4.38981e+03 2.80588e+03 2.68058e+02 -8.94771e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40802e+03 1.26479e+04 7.52325e+04 -6.22350e+05 1.88217e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22886e+05 9.92729e+04 -4.23614e+05 -3.76556e+05 2.96751e+02 Pressure (bar) Constr. rmsd 4.37795e+01 0.00000e+00 Step Time 3780000 7560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62907e+03 4.61926e+03 2.82834e+03 2.81249e+02 -8.85968e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39528e+03 1.25789e+04 7.44992e+04 -6.22216e+05 1.80673e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23464e+05 9.99312e+04 -4.23533e+05 -3.76568e+05 2.98719e+02 Pressure (bar) Constr. rmsd -1.11198e+02 0.00000e+00 Step Time 3785000 7570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76659e+03 4.38083e+03 2.86316e+03 3.27615e+02 -9.09521e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40745e+03 1.25976e+04 7.46813e+04 -6.22797e+05 1.78303e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23899e+05 1.00005e+05 -4.23894e+05 -3.76127e+05 2.98940e+02 Pressure (bar) Constr. rmsd 7.29761e+01 0.00000e+00 Step Time 3790000 7580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63107e+03 4.29483e+03 2.81408e+03 2.77585e+02 -8.82362e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43950e+03 1.27963e+04 7.51717e+04 -6.22236e+05 1.88444e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22809e+05 9.94423e+04 -4.23367e+05 -3.76423e+05 2.97258e+02 Pressure (bar) Constr. rmsd 1.13386e+02 0.00000e+00 Step Time 3795000 7590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56633e+03 4.19000e+03 2.76429e+03 2.90798e+02 -9.21211e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.54612e+03 1.30047e+04 7.50529e+04 -6.21706e+05 1.81494e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22397e+05 1.00282e+05 -4.22115e+05 -3.76414e+05 2.99767e+02 Pressure (bar) Constr. rmsd 1.55417e+02 0.00000e+00 Step Time 3800000 7600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61308e+03 4.57730e+03 2.87395e+03 3.06662e+02 -8.75713e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38892e+03 1.26607e+04 7.50022e+04 -6.21087e+05 1.86466e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21675e+05 9.95217e+04 -4.22153e+05 -3.76357e+05 2.97495e+02 Pressure (bar) Constr. rmsd 1.41150e+02 0.00000e+00 Step Time 3805000 7610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62610e+03 4.30586e+03 2.80988e+03 2.85523e+02 -8.88507e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41957e+03 1.30312e+04 7.47057e+04 -6.22049e+05 1.90662e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22847e+05 9.99817e+04 -4.22866e+05 -3.76143e+05 2.98870e+02 Pressure (bar) Constr. rmsd 3.01296e+00 0.00000e+00 Step Time 3810000 7620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84516e+03 4.43246e+03 2.85909e+03 2.78370e+02 -8.50361e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40246e+03 1.27288e+04 7.39692e+04 -6.20828e+05 1.80830e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22354e+05 1.00311e+05 -4.22043e+05 -3.76222e+05 2.99855e+02 Pressure (bar) Constr. rmsd -1.90736e+02 0.00000e+00 Step Time 3815000 7630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64161e+03 4.43256e+03 2.71614e+03 2.50034e+02 -8.90425e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47003e+03 1.28649e+04 7.39452e+04 -6.21365e+05 1.91401e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23021e+05 9.96602e+04 -4.23361e+05 -3.76258e+05 2.97909e+02 Pressure (bar) Constr. rmsd -1.72862e+02 0.00000e+00 Step Time 3820000 7640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56204e+03 4.35463e+03 2.81419e+03 2.78516e+02 -9.32086e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51966e+03 1.28908e+04 7.62168e+04 -6.23792e+05 1.85942e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23228e+05 9.90462e+04 -4.24182e+05 -3.76143e+05 2.96073e+02 Pressure (bar) Constr. rmsd 2.62158e+02 0.00000e+00 Step Time 3825000 7650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70380e+03 4.37750e+03 2.83324e+03 3.08093e+02 -8.57111e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46342e+03 1.25355e+04 7.53575e+04 -6.22109e+05 1.87074e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22516e+05 9.93643e+04 -4.23152e+05 -3.76119e+05 2.97024e+02 Pressure (bar) Constr. rmsd 1.36570e+02 0.00000e+00 Step Time 3830000 7660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59909e+03 4.47224e+03 2.84294e+03 3.13572e+02 -9.05354e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41906e+03 1.27001e+04 7.39141e+04 -6.20339e+05 1.90339e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22080e+05 9.90600e+04 -4.23020e+05 -3.75943e+05 2.96115e+02 Pressure (bar) Constr. rmsd -1.22341e+01 0.00000e+00 Step Time 3835000 7670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56544e+03 4.43017e+03 2.89654e+03 2.74336e+02 -9.12707e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46828e+03 1.26470e+04 7.47704e+04 -6.22296e+05 1.86371e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23293e+05 9.93349e+04 -4.23958e+05 -3.75676e+05 2.96937e+02 Pressure (bar) Constr. rmsd 7.79074e+01 0.00000e+00 Step Time 3840000 7680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71061e+03 4.45534e+03 2.88029e+03 2.89881e+02 -8.56495e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38471e+03 1.26876e+04 7.54224e+04 -6.22802e+05 1.76371e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23064e+05 9.90032e+04 -4.24061e+05 -3.75530e+05 2.95945e+02 Pressure (bar) Constr. rmsd 9.91016e+01 0.00000e+00 Step Time 3845000 7690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70023e+03 4.40118e+03 2.87887e+03 3.02270e+02 -8.98318e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36923e+03 1.27060e+04 7.56654e+04 -6.23745e+05 1.84834e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23772e+05 9.93650e+04 -4.24407e+05 -3.75683e+05 2.97027e+02 Pressure (bar) Constr. rmsd 1.07055e+02 0.00000e+00 Step Time 3850000 7700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71254e+03 4.31686e+03 2.89260e+03 2.82240e+02 -8.85064e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41434e+03 1.24902e+04 7.47929e+04 -6.22261e+05 1.80453e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23440e+05 9.89449e+04 -4.24495e+05 -3.75818e+05 2.95771e+02 Pressure (bar) Constr. rmsd -1.48844e+02 0.00000e+00 Step Time 3855000 7710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72002e+03 4.29666e+03 2.82594e+03 2.60511e+02 -9.22332e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46241e+03 1.29086e+04 7.41508e+04 -6.20943e+05 1.84347e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22397e+05 9.93711e+04 -4.23026e+05 -3.75664e+05 2.97045e+02 Pressure (bar) Constr. rmsd -1.40102e+02 0.00000e+00 Step Time 3860000 7720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66857e+03 4.49803e+03 2.79133e+03 3.03117e+02 -8.89782e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37132e+03 1.27601e+04 7.48540e+04 -6.21742e+05 1.92597e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22459e+05 9.96441e+04 -4.22815e+05 -3.75670e+05 2.97861e+02 Pressure (bar) Constr. rmsd 8.69550e+00 0.00000e+00 Step Time 3865000 7730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69847e+03 4.40060e+03 2.80166e+03 2.97514e+02 -9.18148e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47848e+03 1.29137e+04 7.56554e+04 -6.23026e+05 1.90037e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22798e+05 9.88356e+04 -4.23962e+05 -3.75567e+05 2.95444e+02 Pressure (bar) Constr. rmsd 1.98594e+02 0.00000e+00 Step Time 3870000 7740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65865e+03 4.50023e+03 2.72481e+03 2.38157e+02 -8.82074e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37930e+03 1.27288e+04 7.36606e+04 -6.20789e+05 1.88044e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22900e+05 9.85483e+04 -4.24352e+05 -3.75489e+05 2.94585e+02 Pressure (bar) Constr. rmsd -1.70405e+02 0.00000e+00 Step Time 3875000 7750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73783e+03 4.43869e+03 2.79810e+03 2.77277e+02 -9.15982e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45219e+03 1.27930e+04 7.46784e+04 -6.23886e+05 1.79655e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24830e+05 1.00226e+05 -4.24604e+05 -3.75250e+05 2.99600e+02 Pressure (bar) Constr. rmsd -6.88883e+01 0.00000e+00 Step Time 3880000 7760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59354e+03 4.52588e+03 2.74911e+03 2.75234e+02 -9.17892e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39921e+03 1.28306e+04 7.30588e+04 -6.20936e+05 1.87910e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23542e+05 1.00173e+05 -4.23370e+05 -3.75124e+05 2.99441e+02 Pressure (bar) Constr. rmsd -2.31244e+02 0.00000e+00 Step Time 3885000 7770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63023e+03 4.52368e+03 2.76935e+03 2.42229e+02 -8.99059e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40601e+03 1.26897e+04 7.46401e+04 -6.20916e+05 1.85841e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22055e+05 9.98800e+04 -4.22175e+05 -3.75333e+05 2.98566e+02 Pressure (bar) Constr. rmsd -5.35587e+01 0.00000e+00 Step Time 3890000 7780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.39751e+03 4.50900e+03 2.85625e+03 2.95931e+02 -8.68959e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45962e+03 1.30409e+04 7.38674e+04 -6.20002e+05 1.89454e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21550e+05 9.93934e+04 -4.22156e+05 -3.75327e+05 2.97111e+02 Pressure (bar) Constr. rmsd -3.94745e+01 0.00000e+00 Writing checkpoint, step 3892300 at Tue May 12 14:16:08 2026 Step Time 3895000 7790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57999e+03 4.43712e+03 2.88549e+03 2.54967e+02 -9.27170e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43519e+03 1.29372e+04 7.43538e+04 -6.22529e+05 1.91227e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23660e+05 9.88244e+04 -4.24836e+05 -3.75354e+05 2.95411e+02 Pressure (bar) Constr. rmsd -1.54615e+02 0.00000e+00 Step Time 3900000 7800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62600e+03 4.46231e+03 2.94777e+03 2.92517e+02 -9.01606e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44625e+03 1.27431e+04 7.38137e+04 -6.20689e+05 1.84133e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22418e+05 9.98892e+04 -4.22529e+05 -3.75344e+05 2.98593e+02 Pressure (bar) Constr. rmsd -1.36575e+02 0.00000e+00 Step Time 3905000 7810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69342e+03 4.36541e+03 2.79949e+03 2.64792e+02 -8.98472e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46549e+03 1.28095e+04 7.51985e+04 -6.22918e+05 1.83674e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23383e+05 1.00048e+05 -4.23336e+05 -3.75249e+05 2.99067e+02 Pressure (bar) Constr. rmsd 1.73658e+02 0.00000e+00 Step Time 3910000 7820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66296e+03 4.44260e+03 2.82776e+03 2.79185e+02 -8.96457e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43571e+03 1.27885e+04 7.41851e+04 -6.21834e+05 1.87353e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23235e+05 9.96084e+04 -4.23627e+05 -3.75083e+05 2.97754e+02 Pressure (bar) Constr. rmsd -1.61450e+02 0.00000e+00 Step Time 3915000 7830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59540e+03 4.47680e+03 2.89343e+03 2.76008e+02 -8.60541e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47150e+03 1.26384e+04 7.45038e+04 -6.21468e+05 1.85217e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22621e+05 9.98910e+04 -4.22730e+05 -3.75205e+05 2.98599e+02 Pressure (bar) Constr. rmsd -5.33078e+01 0.00000e+00 Step Time 3920000 7840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55656e+03 4.47179e+03 2.81195e+03 2.76951e+02 -8.66497e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42414e+03 1.26107e+04 7.50857e+04 -6.22018e+05 1.82869e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22818e+05 1.00415e+05 -4.22403e+05 -3.74832e+05 3.00165e+02 Pressure (bar) Constr. rmsd 9.95822e+01 0.00000e+00 Step Time 3925000 7850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68021e+03 4.53364e+03 2.78583e+03 2.69979e+02 -9.03938e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44124e+03 1.27427e+04 7.31762e+04 -6.19173e+05 1.83257e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21614e+05 9.91847e+04 -4.22429e+05 -3.74805e+05 2.96488e+02 Pressure (bar) Constr. rmsd -1.98409e+02 0.00000e+00 Step Time 3930000 7860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54129e+03 4.44569e+03 2.72199e+03 2.58708e+02 -9.10785e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51742e+03 1.28564e+04 7.42214e+04 -6.20974e+05 1.82377e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22498e+05 9.94960e+04 -4.23002e+05 -3.74595e+05 2.97418e+02 Pressure (bar) Constr. rmsd 5.87704e+01 0.00000e+00 Step Time 3935000 7870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67719e+03 4.44513e+03 2.93639e+03 2.99610e+02 -9.28093e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46169e+03 1.31699e+04 7.42878e+04 -6.21703e+05 1.78273e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22570e+05 9.96287e+04 -4.22942e+05 -3.74936e+05 2.97815e+02 Pressure (bar) Constr. rmsd 3.64273e+01 0.00000e+00 Step Time 3940000 7880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60883e+03 4.28801e+03 2.85319e+03 2.59421e+02 -9.10978e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44864e+03 1.27601e+04 7.41372e+04 -6.21319e+05 1.89475e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22980e+05 9.95009e+04 -4.23479e+05 -3.74546e+05 2.97433e+02 Pressure (bar) Constr. rmsd -5.79282e+01 0.00000e+00 Step Time 3945000 7890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65940e+03 4.48118e+03 2.77717e+03 2.38413e+02 -8.80329e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38564e+03 1.28107e+04 7.38211e+04 -6.20411e+05 1.86130e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22256e+05 9.94690e+04 -4.22787e+05 -3.74633e+05 2.97337e+02 Pressure (bar) Constr. rmsd -9.84967e+01 0.00000e+00 Step Time 3950000 7900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68179e+03 4.31473e+03 2.78451e+03 2.80743e+02 -8.84992e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42356e+03 1.28421e+04 7.39601e+04 -6.20043e+05 1.89972e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21741e+05 9.97553e+04 -4.21986e+05 -3.74382e+05 2.98193e+02 Pressure (bar) Constr. rmsd -8.74947e+00 0.00000e+00 Step Time 3955000 7910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63487e+03 4.37688e+03 2.86951e+03 2.91935e+02 -8.42061e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45282e+03 1.26194e+04 7.48164e+04 -6.22584e+05 1.87523e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23489e+05 1.00134e+05 -4.23355e+05 -3.74440e+05 2.99324e+02 Pressure (bar) Constr. rmsd 5.24484e+01 0.00000e+00 Step Time 3960000 7920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58444e+03 4.39532e+03 2.77309e+03 3.31048e+02 -8.78709e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42547e+03 1.26812e+04 7.51695e+04 -6.22633e+05 1.88603e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23266e+05 1.00383e+05 -4.22883e+05 -3.74458e+05 3.00069e+02 Pressure (bar) Constr. rmsd 5.64237e+01 0.00000e+00 Step Time 3965000 7930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62932e+03 4.40123e+03 2.87133e+03 2.40392e+02 -9.13760e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47295e+03 1.28841e+04 7.54116e+04 -6.22290e+05 1.91191e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22381e+05 1.00220e+05 -4.22160e+05 -3.74448e+05 2.99584e+02 Pressure (bar) Constr. rmsd 1.15576e+02 0.00000e+00 Step Time 3970000 7940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63931e+03 4.39929e+03 2.82168e+03 2.97967e+02 -8.62455e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45118e+03 1.28187e+04 7.37253e+04 -6.19877e+05 1.86656e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21719e+05 9.95202e+04 -4.22199e+05 -3.74266e+05 2.97491e+02 Pressure (bar) Constr. rmsd -6.03808e+01 0.00000e+00 Step Time 3975000 7950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63981e+03 4.38002e+03 2.87637e+03 2.83111e+02 -8.81140e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41279e+03 1.29005e+04 7.49344e+04 -6.21448e+05 1.83975e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22063e+05 1.00269e+05 -4.21794e+05 -3.74549e+05 2.99729e+02 Pressure (bar) Constr. rmsd -1.48678e+01 0.00000e+00 Step Time 3980000 7960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66421e+03 4.31305e+03 2.78650e+03 2.41882e+02 -8.72594e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40933e+03 1.27736e+04 7.39672e+04 -6.21184e+05 1.88475e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23016e+05 1.00284e+05 -4.22732e+05 -3.74063e+05 2.99773e+02 Pressure (bar) Constr. rmsd -1.14699e+02 0.00000e+00 Step Time 3985000 7970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59087e+03 4.27394e+03 2.79747e+03 2.76233e+02 -8.49849e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42258e+03 1.28566e+04 7.37934e+04 -6.20918e+05 1.82122e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22935e+05 9.93666e+04 -4.23569e+05 -3.74108e+05 2.97031e+02 Pressure (bar) Constr. rmsd -1.20104e+02 0.00000e+00 Step Time 3990000 7980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66758e+03 4.64398e+03 2.82972e+03 3.34513e+02 -9.00744e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44170e+03 1.26825e+04 7.62612e+04 -6.24034e+05 1.89855e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23175e+05 1.00324e+05 -4.22851e+05 -3.74160e+05 2.99893e+02 Pressure (bar) Constr. rmsd 1.75209e+02 0.00000e+00 Step Time 3995000 7990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66877e+03 4.34116e+03 2.74484e+03 2.79777e+02 -8.25746e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38238e+03 1.29033e+04 7.54649e+04 -6.23320e+05 1.84362e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23517e+05 9.92885e+04 -4.24228e+05 -3.74315e+05 2.96798e+02 Pressure (bar) Constr. rmsd -1.23110e+02 0.00000e+00 Step Time 4000000 8000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61161e+03 4.25304e+03 2.82722e+03 2.80353e+02 -8.94952e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45325e+03 1.27032e+04 7.46536e+04 -6.20825e+05 1.92866e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22009e+05 1.01095e+05 -4.20914e+05 -3.73879e+05 3.02199e+02 Pressure (bar) Constr. rmsd 1.08504e+02 0.00000e+00 Step Time 4005000 8010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63750e+03 4.28599e+03 2.79376e+03 2.66213e+02 -8.47209e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49343e+03 1.28319e+04 7.44792e+04 -6.21259e+05 1.85313e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22465e+05 1.00121e+05 -4.22344e+05 -3.73720e+05 2.99286e+02 Pressure (bar) Constr. rmsd 1.42265e+02 0.00000e+00 Step Time 4010000 8020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62867e+03 4.22468e+03 2.77891e+03 3.20740e+02 -9.08154e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44826e+03 1.28214e+04 7.46436e+04 -6.21809e+05 1.87181e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22979e+05 9.97577e+04 -4.23222e+05 -3.73861e+05 2.98200e+02 Pressure (bar) Constr. rmsd -4.23992e+01 0.00000e+00 Step Time 4015000 8030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68327e+03 4.32431e+03 2.83945e+03 2.87796e+02 -8.98858e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46488e+03 1.27635e+04 7.55026e+04 -6.22144e+05 1.91344e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22264e+05 9.91428e+04 -4.23121e+05 -3.73668e+05 2.96362e+02 Pressure (bar) Constr. rmsd 1.39457e+02 0.00000e+00 Step Time 4020000 8040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64777e+03 4.47005e+03 2.88439e+03 2.96481e+02 -8.82401e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41864e+03 1.26632e+04 7.39132e+04 -6.20514e+05 1.86532e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22237e+05 9.99032e+04 -4.22334e+05 -3.74091e+05 2.98635e+02 Pressure (bar) Constr. rmsd -2.48330e+02 0.00000e+00 Step Time 4025000 8050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62414e+03 4.41369e+03 2.77757e+03 2.52942e+02 -8.54612e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42415e+03 1.27064e+04 7.41661e+04 -6.21378e+05 1.83885e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23029e+05 9.99031e+04 -4.23126e+05 -3.73654e+05 2.98635e+02 Pressure (bar) Constr. rmsd -9.31080e+01 0.00000e+00 Step Time 4030000 8060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70821e+03 4.47821e+03 2.72184e+03 2.58032e+02 -8.88089e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44762e+03 1.24769e+04 7.42837e+04 -6.20877e+05 1.90083e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22490e+05 9.99778e+04 -4.22512e+05 -3.73548e+05 2.98858e+02 Pressure (bar) Constr. rmsd -6.76872e+01 0.00000e+00 Step Time 4035000 8070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81567e+03 4.36770e+03 2.83125e+03 2.89880e+02 -8.40627e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42017e+03 1.27038e+04 7.47114e+04 -6.22657e+05 1.83586e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23522e+05 9.96941e+04 -4.23828e+05 -3.73262e+05 2.98010e+02 Pressure (bar) Constr. rmsd 5.83856e+01 0.00000e+00 Step Time 4040000 8080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61599e+03 4.49323e+03 2.68963e+03 2.48000e+02 -8.64411e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45161e+03 1.28894e+04 7.55361e+04 -6.22217e+05 1.87008e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22288e+05 1.00591e+05 -4.21696e+05 -3.73644e+05 3.00693e+02 Pressure (bar) Constr. rmsd 9.35145e+01 0.00000e+00 Step Time 4045000 8090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63500e+03 4.45326e+03 2.73820e+03 3.09700e+02 -8.41031e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37148e+03 1.27190e+04 7.38616e+04 -6.21049e+05 1.80377e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22998e+05 1.00262e+05 -4.22736e+05 -3.73599e+05 2.99708e+02 Pressure (bar) Constr. rmsd -1.51219e+02 0.00000e+00 Step Time 4050000 8100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66012e+03 4.31741e+03 2.84494e+03 2.69069e+02 -8.75862e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37995e+03 1.29230e+04 7.48229e+04 -6.21514e+05 1.82228e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22351e+05 9.92878e+04 -4.23063e+05 -3.73402e+05 2.96796e+02 Pressure (bar) Constr. rmsd -8.82959e+00 0.00000e+00 Step Time 4055000 8110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65846e+03 4.25428e+03 2.76392e+03 2.78961e+02 -8.38958e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40761e+03 1.27456e+04 7.49610e+04 -6.21650e+05 1.86769e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22551e+05 9.92987e+04 -4.23252e+05 -3.73442e+05 2.96828e+02 Pressure (bar) Constr. rmsd 2.56883e+01 0.00000e+00 Step Time 4060000 8120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64580e+03 4.46022e+03 2.77093e+03 2.30674e+02 -8.89397e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42158e+03 1.26960e+04 7.50949e+04 -6.22184e+05 1.91969e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22834e+05 1.00190e+05 -4.22643e+05 -3.73371e+05 2.99494e+02 Pressure (bar) Constr. rmsd 2.56691e+01 0.00000e+00 Step Time 4065000 8130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69416e+03 4.23069e+03 2.77961e+03 2.97827e+02 -8.83841e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42300e+03 1.30608e+04 7.45589e+04 -6.22686e+05 1.84424e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23681e+05 9.95454e+04 -4.24136e+05 -3.72869e+05 2.97566e+02 Pressure (bar) Constr. rmsd -1.60717e+01 0.00000e+00 Step Time 4070000 8140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62301e+03 4.41047e+03 2.84879e+03 2.85084e+02 -8.88436e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46200e+03 1.27541e+04 7.37245e+04 -6.20511e+05 1.85264e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22439e+05 9.91023e+04 -4.23337e+05 -3.73045e+05 2.96241e+02 Pressure (bar) Constr. rmsd -1.41282e+02 0.00000e+00 Step Time 4075000 8150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56928e+03 4.43200e+03 2.78633e+03 2.95284e+02 -8.58915e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46500e+03 1.29720e+04 7.33761e+04 -6.19412e+05 1.84603e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21529e+05 9.96433e+04 -4.21886e+05 -3.73166e+05 2.97858e+02 Pressure (bar) Constr. rmsd -3.97628e+01 0.00000e+00 Step Time 4080000 8160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64190e+03 4.30303e+03 2.84018e+03 3.12116e+02 -7.95905e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44568e+03 1.30267e+04 7.50391e+04 -6.22074e+05 1.86506e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22396e+05 9.97377e+04 -4.22658e+05 -3.72793e+05 2.98141e+02 Pressure (bar) Constr. rmsd 8.74590e+01 0.00000e+00 Step Time 4085000 8170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62901e+03 4.46191e+03 2.85334e+03 3.10264e+02 -8.77287e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42647e+03 1.27598e+04 7.51133e+04 -6.22730e+05 1.89785e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23155e+05 9.97647e+04 -4.23390e+05 -3.72810e+05 2.98221e+02 Pressure (bar) Constr. rmsd 8.72916e+01 0.00000e+00 Step Time 4090000 8180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66321e+03 4.33434e+03 2.77032e+03 3.05262e+02 -8.54993e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42305e+03 1.29353e+04 7.41496e+04 -6.21063e+05 1.87169e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22465e+05 9.98440e+04 -4.22621e+05 -3.72452e+05 2.98459e+02 Pressure (bar) Constr. rmsd 5.53232e+01 0.00000e+00 Step Time 4095000 8190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74675e+03 4.26695e+03 2.84896e+03 2.91350e+02 -9.11695e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36569e+03 1.26389e+04 7.38128e+04 -6.21393e+05 1.83096e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23502e+05 1.00190e+05 -4.23313e+05 -3.72557e+05 2.99492e+02 Pressure (bar) Constr. rmsd -2.17976e+02 0.00000e+00 Step Time 4100000 8200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80640e+03 4.34017e+03 2.77104e+03 3.08007e+02 -8.88233e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44394e+03 1.26183e+04 7.66043e+04 -6.23492e+05 1.85878e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22630e+05 9.99724e+04 -4.22657e+05 -3.72563e+05 2.98842e+02 Pressure (bar) Constr. rmsd 2.47100e+02 0.00000e+00 Step Time 4105000 8210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63190e+03 4.49968e+03 2.83649e+03 2.97851e+02 -8.88347e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.33687e+03 1.27039e+04 7.31429e+04 -6.19196e+05 1.88124e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21754e+05 9.95290e+04 -4.22225e+05 -3.72730e+05 2.97517e+02 Pressure (bar) Constr. rmsd -2.61820e+02 0.00000e+00 Step Time 4110000 8220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65038e+03 4.48637e+03 2.76923e+03 2.72699e+02 -8.40535e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37715e+03 1.27903e+04 7.47825e+04 -6.21243e+05 1.85132e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22104e+05 9.96846e+04 -4.22419e+05 -3.72237e+05 2.97982e+02 Pressure (bar) Constr. rmsd 2.83590e+01 0.00000e+00 Step Time 4115000 8230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55470e+03 4.41755e+03 2.83441e+03 2.46894e+02 -8.93053e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42864e+03 1.25152e+04 7.46866e+04 -6.21136e+05 1.84654e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22498e+05 9.97534e+04 -4.22745e+05 -3.72556e+05 2.98188e+02 Pressure (bar) Constr. rmsd -7.09013e+01 0.00000e+00 Step Time 4120000 8240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60097e+03 4.53083e+03 2.79469e+03 2.93327e+02 -8.63546e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40118e+03 1.28080e+04 7.29379e+04 -6.18990e+05 1.85317e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21634e+05 1.00567e+05 -4.21067e+05 -3.72623e+05 3.00618e+02 Pressure (bar) Constr. rmsd -1.99026e+02 0.00000e+00 Step Time 4125000 8250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88557e+03 4.61160e+03 2.67350e+03 3.07135e+02 -9.11909e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.32193e+03 1.24423e+04 7.50223e+04 -6.21536e+05 1.80222e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22381e+05 9.89978e+04 -4.23383e+05 -3.72521e+05 2.95929e+02 Pressure (bar) Constr. rmsd -1.00540e+02 0.00000e+00 Step Time 4130000 8260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73197e+03 4.46529e+03 2.86453e+03 3.03956e+02 -8.95569e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40715e+03 1.26253e+04 7.54435e+04 -6.21633e+05 1.86874e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21818e+05 9.89644e+04 -4.22853e+05 -3.72339e+05 2.95829e+02 Pressure (bar) Constr. rmsd 6.53356e+01 0.00000e+00 Step Time 4135000 8270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65652e+03 4.51106e+03 2.83586e+03 2.78581e+02 -9.00615e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43889e+03 1.28124e+04 7.47016e+04 -6.21782e+05 1.81672e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22631e+05 9.99196e+04 -4.22712e+05 -3.72112e+05 2.98684e+02 Pressure (bar) Constr. rmsd -5.08812e+00 0.00000e+00 Step Time 4140000 8280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72065e+03 4.48210e+03 2.76704e+03 2.83226e+02 -8.60817e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43307e+03 1.27576e+04 7.53330e+04 -6.22901e+05 1.82780e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23157e+05 9.96722e+04 -4.23485e+05 -3.71953e+05 2.97945e+02 Pressure (bar) Constr. rmsd 7.42127e+01 0.00000e+00 Step Time 4145000 8290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71204e+03 4.36427e+03 2.76401e+03 2.54218e+02 -8.85197e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41666e+03 1.27881e+04 7.57595e+04 -6.24022e+05 1.87486e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23973e+05 1.00190e+05 -4.23784e+05 -3.72133e+05 2.99492e+02 Pressure (bar) Constr. rmsd 1.52956e+02 0.00000e+00 Step Time 4150000 8300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59257e+03 4.17100e+03 2.75991e+03 2.67261e+02 -8.48553e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44189e+03 1.31136e+04 7.50484e+04 -6.22454e+05 1.96592e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22942e+05 9.94616e+04 -4.23481e+05 -3.71983e+05 2.97315e+02 Pressure (bar) Constr. rmsd -1.16542e+01 0.00000e+00 Step Time 4155000 8310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72391e+03 4.36783e+03 2.87716e+03 2.88536e+02 -9.03660e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36216e+03 1.27360e+04 7.49742e+04 -6.23141e+05 1.83398e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23881e+05 9.90489e+04 -4.24832e+05 -3.71958e+05 2.96082e+02 Pressure (bar) Constr. rmsd -4.69094e+01 0.00000e+00 Step Time 4160000 8320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67838e+03 4.41448e+03 2.78079e+03 2.63113e+02 -8.53910e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46235e+03 1.27425e+04 7.28603e+04 -6.19271e+05 1.83676e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22086e+05 9.95253e+04 -4.22560e+05 -3.71997e+05 2.97506e+02 Pressure (bar) Constr. rmsd -1.49285e+02 0.00000e+00 Step Time 4165000 8330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68464e+03 4.30698e+03 2.75222e+03 2.90841e+02 -8.30085e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44149e+03 1.28455e+04 7.38515e+04 -6.21520e+05 1.82975e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23348e+05 1.00453e+05 -4.22895e+05 -3.71870e+05 3.00279e+02 Pressure (bar) Constr. rmsd -1.68543e+02 0.00000e+00 Step Time 4170000 8340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66673e+03 4.50746e+03 2.74041e+03 2.64124e+02 -8.56992e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42487e+03 1.26974e+04 7.48292e+04 -6.22015e+05 1.90891e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22833e+05 9.92015e+04 -4.23632e+05 -3.71424e+05 2.96538e+02 Pressure (bar) Constr. rmsd 3.81067e+01 0.00000e+00 Step Time 4175000 8350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69508e+03 4.32663e+03 2.88619e+03 2.70912e+02 -9.12212e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44600e+03 1.28300e+04 7.53104e+04 -6.21894e+05 1.77956e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22261e+05 1.00134e+05 -4.22127e+05 -3.71760e+05 2.99326e+02 Pressure (bar) Constr. rmsd 1.35257e+02 0.00000e+00 Step Time 4180000 8360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67411e+03 4.35371e+03 2.85844e+03 3.21965e+02 -8.89099e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40607e+03 1.26102e+04 7.28643e+04 -6.18924e+05 1.82628e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21898e+05 1.00412e+05 -4.21486e+05 -3.71834e+05 3.00156e+02 Pressure (bar) Constr. rmsd -2.69298e+02 0.00000e+00 Step Time 4185000 8370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60917e+03 4.49848e+03 2.90764e+03 2.55660e+02 -8.78912e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48541e+03 1.28242e+04 7.51452e+04 -6.22390e+05 1.82938e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22713e+05 9.93568e+04 -4.23357e+05 -3.71794e+05 2.97002e+02 Pressure (bar) Constr. rmsd 4.63911e+01 0.00000e+00 Step Time 4190000 8380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65563e+03 4.47822e+03 2.75491e+03 2.43608e+02 -8.72055e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35896e+03 1.26571e+04 7.51729e+04 -6.22245e+05 1.88378e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22912e+05 1.00391e+05 -4.22520e+05 -3.71294e+05 3.00095e+02 Pressure (bar) Constr. rmsd 8.12571e+01 0.00000e+00 Step Time 4195000 8390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63319e+03 4.12034e+03 2.84118e+03 2.68903e+02 -8.49705e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49257e+03 1.28662e+04 7.52243e+04 -6.22600e+05 1.81636e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23186e+05 9.91322e+04 -4.24054e+05 -3.71186e+05 2.96331e+02 Pressure (bar) Constr. rmsd 1.00967e+02 0.00000e+00 Step Time 4200000 8400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.42986e+03 4.33554e+03 2.80277e+03 3.00792e+02 -8.83044e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39665e+03 1.28567e+04 7.50869e+04 -6.21416e+05 1.85871e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22231e+05 9.92822e+04 -4.22949e+05 -3.71408e+05 2.96779e+02 Pressure (bar) Constr. rmsd 8.55429e+01 0.00000e+00 Step Time 4205000 8410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72230e+03 4.29822e+03 2.74427e+03 2.88392e+02 -8.91632e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41600e+03 1.29449e+04 7.33898e+04 -6.20450e+05 1.89771e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22640e+05 9.97173e+04 -4.22923e+05 -3.71502e+05 2.98080e+02 Pressure (bar) Constr. rmsd -2.84265e+02 0.00000e+00 Step Time 4210000 8420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53432e+03 4.60860e+03 2.73740e+03 2.57975e+02 -8.43876e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.32929e+03 1.27877e+04 7.45753e+04 -6.21462e+05 1.85859e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22616e+05 9.91250e+04 -4.23491e+05 -3.70987e+05 2.96309e+02 Pressure (bar) Constr. rmsd -4.15574e+01 0.00000e+00 Step Time 4215000 8430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71605e+03 4.53674e+03 2.79867e+03 2.91637e+02 -8.99761e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40804e+03 1.29246e+04 7.51714e+04 -6.21433e+05 1.89465e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21591e+05 9.93368e+04 -4.22254e+05 -3.71385e+05 2.96942e+02 Pressure (bar) Constr. rmsd -6.84432e+00 0.00000e+00 Step Time 4220000 8440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56292e+03 4.19084e+03 2.74262e+03 2.95194e+02 -8.43100e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49465e+03 1.28489e+04 7.53964e+04 -6.23579e+05 1.86945e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24021e+05 9.97632e+04 -4.24258e+05 -3.70870e+05 2.98217e+02 Pressure (bar) Constr. rmsd 1.47078e+02 0.00000e+00 Step Time 4225000 8450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63872e+03 4.39749e+03 2.80793e+03 2.87910e+02 -8.27519e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41678e+03 1.28416e+04 7.37171e+04 -6.20137e+05 1.85644e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22000e+05 9.98901e+04 -4.22110e+05 -3.71033e+05 2.98596e+02 Pressure (bar) Constr. rmsd -1.45977e+02 0.00000e+00 Step Time 4230000 8460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66046e+03 4.32276e+03 2.79554e+03 2.58422e+02 -8.28953e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46447e+03 1.28009e+04 7.41539e+04 -6.19855e+05 1.88480e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21343e+05 1.00452e+05 -4.20890e+05 -3.71251e+05 3.00277e+02 Pressure (bar) Constr. rmsd -1.03954e+02 0.00000e+00 Step Time 4235000 8470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73062e+03 4.53177e+03 2.78601e+03 2.72926e+02 -9.14154e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45285e+03 1.29435e+04 7.45577e+04 -6.20769e+05 1.84851e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21559e+05 9.91719e+04 -4.22387e+05 -3.71206e+05 2.96449e+02 Pressure (bar) Constr. rmsd 3.05672e+01 0.00000e+00 Step Time 4240000 8480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57003e+03 4.67527e+03 2.88543e+03 2.48532e+02 -8.75952e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41617e+03 1.25605e+04 7.45873e+04 -6.21813e+05 1.85646e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22889e+05 1.00298e+05 -4.22591e+05 -3.70745e+05 2.99815e+02 Pressure (bar) Constr. rmsd 4.79757e+01 0.00000e+00 Step Time 4245000 8490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62028e+03 4.39873e+03 2.79913e+03 2.56245e+02 -8.90065e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35594e+03 1.31245e+04 7.60070e+04 -6.23460e+05 1.77648e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23012e+05 1.00326e+05 -4.22686e+05 -3.70751e+05 2.99898e+02 Pressure (bar) Constr. rmsd 5.63098e+00 0.00000e+00 Step Time 4250000 8500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77107e+03 4.50334e+03 2.77190e+03 2.85511e+02 -8.28670e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40175e+03 1.27542e+04 7.37635e+04 -6.20343e+05 1.81276e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22108e+05 9.94925e+04 -4.22615e+05 -3.70693e+05 2.97408e+02 Pressure (bar) Constr. rmsd -1.08786e+02 0.00000e+00 Step Time 4255000 8510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65937e+03 4.32082e+03 2.85877e+03 3.12416e+02 -8.62825e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45458e+03 1.26923e+04 7.40048e+04 -6.21362e+05 1.85728e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23065e+05 1.00327e+05 -4.22738e+05 -3.70449e+05 2.99903e+02 Pressure (bar) Constr. rmsd -2.82457e+01 0.00000e+00 Step Time 4260000 8520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71831e+03 4.50988e+03 2.74292e+03 2.86155e+02 -8.65541e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45316e+03 1.27460e+04 7.56831e+04 -6.24119e+05 1.87149e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23973e+05 1.00349e+05 -4.23624e+05 -3.70359e+05 2.99969e+02 Pressure (bar) Constr. rmsd 1.68475e+02 0.00000e+00 Step Time 4265000 8530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58008e+03 4.53697e+03 2.78360e+03 2.58620e+02 -8.89661e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42238e+03 1.27019e+04 7.58646e+04 -6.23477e+05 1.85952e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23359e+05 9.95272e+04 -4.23831e+05 -3.70447e+05 2.97511e+02 Pressure (bar) Constr. rmsd 9.94952e+01 0.00000e+00 Step Time 4270000 8540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69652e+03 4.42146e+03 2.87076e+03 2.66012e+02 -8.68732e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39895e+03 1.27411e+04 7.58828e+04 -6.22238e+05 1.88089e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21948e+05 1.00128e+05 -4.21820e+05 -3.70748e+05 2.99307e+02 Pressure (bar) Constr. rmsd -1.23683e+01 0.00000e+00 Step Time 4275000 8550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52309e+03 4.31444e+03 2.72262e+03 2.73862e+02 -8.56484e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47002e+03 1.28456e+04 7.51159e+04 -6.22279e+05 1.88954e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22980e+05 9.88681e+04 -4.24112e+05 -3.70571e+05 2.95541e+02 Pressure (bar) Constr. rmsd 4.64689e+00 0.00000e+00 Step Time 4280000 8560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71972e+03 4.35582e+03 2.78504e+03 3.05863e+02 -8.66897e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44018e+03 1.27615e+04 7.45848e+04 -6.21463e+05 1.79483e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22582e+05 1.00431e+05 -4.22151e+05 -3.70321e+05 3.00213e+02 Pressure (bar) Constr. rmsd -4.01209e+01 0.00000e+00 Step Time 4285000 8570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56158e+03 4.21417e+03 2.79839e+03 2.53903e+02 -8.60752e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49420e+03 1.29897e+04 7.51130e+04 -6.22391e+05 1.83269e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22994e+05 9.89112e+04 -4.24083e+05 -3.70221e+05 2.95670e+02 Pressure (bar) Constr. rmsd 1.67457e+02 0.00000e+00 Step Time 4290000 8580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61578e+03 4.39000e+03 2.80666e+03 3.01763e+02 -9.34198e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43259e+03 1.29785e+04 7.43064e+04 -6.20568e+05 1.87949e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21791e+05 9.93561e+04 -4.22435e+05 -3.70247e+05 2.97000e+02 Pressure (bar) Constr. rmsd -7.62444e+01 0.00000e+00 Step Time 4295000 8590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66400e+03 4.37045e+03 2.86335e+03 2.81319e+02 -8.68630e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41448e+03 1.28559e+04 7.45994e+04 -6.21272e+05 1.91043e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22181e+05 9.96767e+04 -4.22504e+05 -3.70091e+05 2.97958e+02 Pressure (bar) Constr. rmsd 2.14178e+01 0.00000e+00 Step Time 4300000 8600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57875e+03 4.48309e+03 2.78656e+03 3.14357e+02 -8.72056e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40322e+03 1.26488e+04 7.35244e+04 -6.19440e+05 1.81323e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21760e+05 9.97386e+04 -4.22021e+05 -3.69919e+05 2.98143e+02 Pressure (bar) Constr. rmsd -1.17580e+02 0.00000e+00 Step Time 4305000 8610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70467e+03 4.59270e+03 2.81593e+03 2.81663e+02 -8.81690e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40387e+03 1.27789e+04 7.45355e+04 -6.20059e+05 1.83071e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.20997e+05 9.96197e+04 -4.21377e+05 -3.70061e+05 2.97788e+02 Pressure (bar) Constr. rmsd 3.36650e+01 0.00000e+00 Step Time 4310000 8620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70771e+03 4.61091e+03 2.79140e+03 2.77767e+02 -8.50443e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38724e+03 1.27583e+04 7.41164e+04 -6.20464e+05 1.80999e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21855e+05 9.89309e+04 -4.22924e+05 -3.69862e+05 2.95729e+02 Pressure (bar) Constr. rmsd -8.54904e+01 0.00000e+00 Step Time 4315000 8630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78678e+03 4.36629e+03 2.79016e+03 3.16060e+02 -8.42231e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40519e+03 1.26451e+04 7.42427e+04 -6.21522e+05 1.82199e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22990e+05 1.00303e+05 -4.22687e+05 -3.69537e+05 2.99831e+02 Pressure (bar) Constr. rmsd -8.56468e+00 0.00000e+00 Step Time 4320000 8640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74369e+03 4.17424e+03 2.74346e+03 2.74129e+02 -8.50947e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44470e+03 1.27518e+04 7.47221e+04 -6.20913e+05 1.77178e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22138e+05 9.97500e+04 -4.22388e+05 -3.69776e+05 2.98177e+02 Pressure (bar) Constr. rmsd -6.85138e+01 0.00000e+00 Step Time 4325000 8650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66303e+03 4.25652e+03 2.86502e+03 2.66771e+02 -8.61670e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47218e+03 1.29304e+04 7.56486e+04 -6.22907e+05 1.82179e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22844e+05 9.85562e+04 -4.24288e+05 -3.69934e+05 2.94609e+02 Pressure (bar) Constr. rmsd 1.46071e+02 0.00000e+00 Step Time 4330000 8660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66134e+03 4.49134e+03 2.82862e+03 2.89559e+02 -8.99448e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43364e+03 1.27911e+04 7.50626e+04 -6.21968e+05 1.85540e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22453e+05 9.90126e+04 -4.23441e+05 -3.69823e+05 2.95973e+02 Pressure (bar) Constr. rmsd 8.26899e-01 0.00000e+00 Step Time 4335000 8670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58568e+03 4.50520e+03 2.75784e+03 2.61594e+02 -8.95061e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44293e+03 1.28624e+04 7.34297e+04 -6.19285e+05 1.89351e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21441e+05 1.00637e+05 -4.20805e+05 -3.69514e+05 3.00828e+02 Pressure (bar) Constr. rmsd -4.38072e+01 0.00000e+00 Step Time 4340000 8680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64154e+03 4.35329e+03 2.90124e+03 2.87279e+02 -8.89073e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.50300e+03 1.28918e+04 7.41545e+04 -6.22083e+05 1.86785e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23372e+05 9.95513e+04 -4.23820e+05 -3.69539e+05 2.97584e+02 Pressure (bar) Constr. rmsd -4.68330e+01 0.00000e+00 Step Time 4345000 8690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67707e+03 4.50985e+03 2.81323e+03 2.26256e+02 -8.57974e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41749e+03 1.28342e+04 7.41668e+04 -6.21557e+05 1.85106e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22919e+05 9.98605e+04 -4.23059e+05 -3.69451e+05 2.98508e+02 Pressure (bar) Constr. rmsd -8.46720e+01 0.00000e+00 Step Time 4350000 8700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65590e+03 4.43421e+03 2.90060e+03 3.00158e+02 -8.74893e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41431e+03 1.27446e+04 7.49999e+04 -6.23098e+05 1.84468e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23678e+05 9.98918e+04 -4.23787e+05 -3.69628e+05 2.98601e+02 Pressure (bar) Constr. rmsd -1.24137e+02 0.00000e+00 Step Time 4355000 8710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59480e+03 4.32266e+03 2.88661e+03 2.74355e+02 -9.01052e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42189e+03 1.30286e+04 7.47960e+04 -6.23266e+05 1.82297e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24019e+05 9.96744e+04 -4.24345e+05 -3.69208e+05 2.97951e+02 Pressure (bar) Constr. rmsd -2.55130e+01 0.00000e+00 Step Time 4360000 8720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73155e+03 4.50338e+03 2.73201e+03 2.60109e+02 -9.06880e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38021e+03 1.27227e+04 7.57285e+04 -6.22633e+05 1.78185e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22700e+05 9.97288e+04 -4.22971e+05 -3.69159e+05 2.98114e+02 Pressure (bar) Constr. rmsd 1.00993e+02 0.00000e+00 Step Time 4365000 8730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72139e+03 4.49458e+03 2.79064e+03 3.11873e+02 -8.85936e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48428e+03 1.27632e+04 7.57547e+04 -6.25154e+05 1.82100e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24898e+05 9.93531e+04 -4.25545e+05 -3.69009e+05 2.96991e+02 Pressure (bar) Constr. rmsd 9.55256e+01 0.00000e+00 Step Time 4370000 8740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68088e+03 4.52181e+03 2.70841e+03 2.85422e+02 -8.82955e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38984e+03 1.26537e+04 7.44779e+04 -6.22059e+05 1.86960e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23354e+05 9.90974e+04 -4.24257e+05 -3.69053e+05 2.96227e+02 Pressure (bar) Constr. rmsd -5.60118e+01 0.00000e+00 Step Time 4375000 8750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71533e+03 4.39919e+03 2.86424e+03 2.72719e+02 -9.06228e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37234e+03 1.27189e+04 7.51010e+04 -6.21884e+05 1.91151e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22435e+05 9.91579e+04 -4.23277e+05 -3.69151e+05 2.96407e+02 Pressure (bar) Constr. rmsd 5.85092e+00 0.00000e+00 Step Time 4380000 8760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67999e+03 4.41292e+03 2.70163e+03 2.73345e+02 -8.52018e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40026e+03 1.27993e+04 7.39671e+04 -6.20399e+05 1.94826e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22068e+05 1.00536e+05 -4.21532e+05 -3.68819e+05 3.00528e+02 Pressure (bar) Constr. rmsd 3.61550e+01 0.00000e+00 Step Time 4385000 8770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70767e+03 4.46783e+03 2.89459e+03 3.06509e+02 -8.58021e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38827e+03 1.27365e+04 7.43578e+04 -6.22006e+05 1.83864e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23166e+05 1.00105e+05 -4.23061e+05 -3.68840e+05 2.99239e+02 Pressure (bar) Constr. rmsd -1.74701e+02 0.00000e+00 Step Time 4390000 8780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59351e+03 4.50760e+03 2.80649e+03 2.97593e+02 -8.42989e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44057e+03 1.28979e+04 7.60169e+04 -6.23090e+05 1.86962e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22503e+05 9.93196e+04 -4.23183e+05 -3.68796e+05 2.96891e+02 Pressure (bar) Constr. rmsd 2.26469e+02 0.00000e+00 Step Time 4395000 8790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67115e+03 4.39383e+03 2.68337e+03 2.81440e+02 -8.27059e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43850e+03 1.28931e+04 7.39137e+04 -6.20226e+05 1.88140e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21897e+05 9.98696e+04 -4.22028e+05 -3.68981e+05 2.98535e+02 Pressure (bar) Constr. rmsd -1.09359e+02 0.00000e+00 Step Time 4400000 8800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70531e+03 4.50489e+03 2.76648e+03 2.78291e+02 -8.68620e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36429e+03 1.25433e+04 7.50510e+04 -6.23454e+05 1.84257e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24266e+05 1.00044e+05 -4.24223e+05 -3.68760e+05 2.99055e+02 Pressure (bar) Constr. rmsd 7.90163e+00 0.00000e+00 Step Time 4405000 8810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66191e+03 4.59683e+03 2.86721e+03 2.75604e+02 -8.96612e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38254e+03 1.26612e+04 7.48075e+04 -6.21332e+05 1.85154e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22124e+05 9.98533e+04 -4.22270e+05 -3.68786e+05 2.98486e+02 Pressure (bar) Constr. rmsd 3.28994e+01 0.00000e+00 Step Time 4410000 8820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68445e+03 4.39170e+03 2.87818e+03 3.21117e+02 -8.56629e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42374e+03 1.29083e+04 7.64542e+04 -6.24420e+05 1.91484e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23300e+05 1.01186e+05 -4.22113e+05 -3.68514e+05 3.02471e+02 Pressure (bar) Constr. rmsd 2.32105e+02 0.00000e+00 Step Time 4415000 8830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64474e+03 4.40231e+03 2.82330e+03 2.82950e+02 -8.51930e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38950e+03 1.28540e+04 7.45286e+04 -6.21492e+05 1.89086e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22528e+05 9.93927e+04 -4.23135e+05 -3.68595e+05 2.97109e+02 Pressure (bar) Constr. rmsd -1.52704e+02 0.00000e+00 Step Time 4420000 8840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69498e+03 4.27875e+03 2.82442e+03 3.02611e+02 -8.66200e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44321e+03 1.30687e+04 7.53117e+04 -6.23836e+05 1.89167e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23886e+05 1.00303e+05 -4.23583e+05 -3.68489e+05 2.99832e+02 Pressure (bar) Constr. rmsd 8.85096e+01 0.00000e+00 Step Time 4425000 8850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76454e+03 4.24026e+03 2.84291e+03 3.15124e+02 -8.88625e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45130e+03 1.30640e+04 7.57924e+04 -6.24030e+05 1.89691e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23551e+05 1.00311e+05 -4.23240e+05 -3.68518e+05 2.99853e+02 Pressure (bar) Constr. rmsd 1.07808e+02 0.00000e+00 Step Time 4430000 8860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65515e+03 4.49673e+03 2.87904e+03 2.69473e+02 -9.29798e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44476e+03 1.28468e+04 7.45419e+04 -6.21898e+05 1.84158e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22852e+05 1.00366e+05 -4.22486e+05 -3.68440e+05 3.00019e+02 Pressure (bar) Constr. rmsd 4.43767e+01 0.00000e+00 Step Time 4435000 8870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60671e+03 4.56357e+03 2.84770e+03 2.91178e+02 -9.51760e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40760e+03 1.29152e+04 7.52736e+04 -6.23101e+05 1.79259e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23354e+05 1.00025e+05 -4.23329e+05 -3.68451e+05 2.99000e+02 Pressure (bar) Constr. rmsd 7.94431e+01 0.00000e+00 Step Time 4440000 8880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71118e+03 4.39358e+03 2.87519e+03 2.70497e+02 -9.06306e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38717e+03 1.29792e+04 7.59379e+04 -6.23797e+05 1.87174e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23277e+05 9.84266e+04 -4.24850e+05 -3.68443e+05 2.94221e+02 Pressure (bar) Constr. rmsd 7.24438e+01 0.00000e+00 Step Time 4445000 8890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69242e+03 4.43527e+03 2.77406e+03 2.69794e+02 -9.07181e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42967e+03 1.29968e+04 7.62435e+04 -6.23809e+05 1.82918e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23046e+05 9.95880e+04 -4.23458e+05 -3.68193e+05 2.97693e+02 Pressure (bar) Constr. rmsd 2.46691e+02 0.00000e+00 Step Time 4450000 8900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54273e+03 4.32697e+03 2.84024e+03 2.56277e+02 -9.25459e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47243e+03 1.28125e+04 7.48831e+04 -6.22341e+05 1.86071e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23271e+05 9.91680e+04 -4.24103e+05 -3.68101e+05 2.96438e+02 Pressure (bar) Constr. rmsd 7.46546e+01 0.00000e+00 Step Time 4455000 8910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49005e+03 4.30880e+03 2.87654e+03 3.14163e+02 -8.97471e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48599e+03 1.31220e+04 7.45580e+04 -6.22216e+05 1.85172e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23107e+05 9.91530e+04 -4.23954e+05 -3.68017e+05 2.96393e+02 Pressure (bar) Constr. rmsd 1.25366e+01 0.00000e+00 Step Time 4460000 8920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56416e+03 4.51337e+03 2.83360e+03 2.98612e+02 -8.52926e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44896e+03 1.27998e+04 7.49639e+04 -6.21602e+05 1.89712e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22135e+05 1.00236e+05 -4.21899e+05 -3.67927e+05 2.99630e+02 Pressure (bar) Constr. rmsd 1.61089e+02 0.00000e+00 Step Time 4465000 8930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64300e+03 4.38115e+03 2.86573e+03 2.47612e+02 -8.62402e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47923e+03 1.29284e+04 7.53002e+04 -6.23581e+05 1.78492e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23813e+05 9.94070e+04 -4.24406e+05 -3.67900e+05 2.97152e+02 Pressure (bar) Constr. rmsd 9.57364e+01 0.00000e+00 Step Time 4470000 8940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65169e+03 4.48319e+03 2.80154e+03 2.64850e+02 -9.22662e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43858e+03 1.28375e+04 7.50699e+04 -6.22422e+05 1.86381e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22934e+05 1.00256e+05 -4.22678e+05 -3.67925e+05 2.99689e+02 Pressure (bar) Constr. rmsd 1.08659e+02 0.00000e+00 Step Time 4475000 8950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66642e+03 4.58179e+03 2.81127e+03 3.20250e+02 -8.76277e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39608e+03 1.25491e+04 7.47152e+04 -6.20846e+05 1.87048e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21812e+05 9.89586e+04 -4.22853e+05 -3.67709e+05 2.95812e+02 Pressure (bar) Constr. rmsd 3.87138e+00 0.00000e+00 Step Time 4480000 8960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70994e+03 4.47984e+03 2.83052e+03 2.56814e+02 -8.70997e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42517e+03 1.27477e+04 7.58556e+04 -6.24013e+05 1.78689e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23792e+05 1.00012e+05 -4.23780e+05 -3.67565e+05 2.98959e+02 Pressure (bar) Constr. rmsd 2.16498e+02 0.00000e+00 Step Time 4485000 8970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68007e+03 4.41964e+03 2.95450e+03 2.98963e+02 -8.44631e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40403e+03 1.27694e+04 7.50964e+04 -6.22098e+05 1.84398e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22476e+05 9.95172e+04 -4.22958e+05 -3.67708e+05 2.97481e+02 Pressure (bar) Constr. rmsd 3.11708e+01 0.00000e+00 Step Time 4490000 8980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66913e+03 4.45317e+03 2.88954e+03 2.81703e+02 -8.81826e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38147e+03 1.27055e+04 7.49026e+04 -6.21488e+05 1.83515e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22251e+05 9.93323e+04 -4.22919e+05 -3.67664e+05 2.96929e+02 Pressure (bar) Constr. rmsd -2.55641e+01 0.00000e+00 Step Time 4495000 8990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70846e+03 4.46580e+03 2.83338e+03 2.83563e+02 -9.11924e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.51827e+03 1.27594e+04 7.40421e+04 -6.20987e+05 1.79942e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22489e+05 9.97829e+04 -4.22706e+05 -3.67744e+05 2.98276e+02 Pressure (bar) Constr. rmsd 2.70940e+00 0.00000e+00 Step Time 4500000 9000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72512e+03 4.47004e+03 2.75611e+03 2.76185e+02 -8.95005e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41813e+03 1.27945e+04 7.56067e+04 -6.23650e+05 1.90828e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23590e+05 9.94308e+04 -4.24159e+05 -3.67365e+05 2.97223e+02 Pressure (bar) Constr. rmsd 6.57832e+01 0.00000e+00 Step Time 4505000 9010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62523e+03 4.56823e+03 2.81349e+03 3.08092e+02 -8.97976e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37994e+03 1.25177e+04 7.47703e+04 -6.21763e+05 1.82269e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22855e+05 9.95723e+04 -4.23283e+05 -3.67653e+05 2.97646e+02 Pressure (bar) Constr. rmsd -1.07773e+02 0.00000e+00 Step Time 4510000 9020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63688e+03 4.55250e+03 2.75329e+03 2.41049e+02 -8.66188e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39051e+03 1.30095e+04 7.44671e+04 -6.21046e+05 1.88314e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21978e+05 1.00050e+05 -4.21928e+05 -3.67541e+05 2.99074e+02 Pressure (bar) Constr. rmsd -3.94655e+01 0.00000e+00 Step Time 4515000 9030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53859e+03 4.34736e+03 2.82873e+03 2.95956e+02 -8.78491e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.34342e+03 1.29391e+04 7.33112e+04 -6.19392e+05 1.85980e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21806e+05 1.00397e+05 -4.21410e+05 -3.67623e+05 3.00110e+02 Pressure (bar) Constr. rmsd -2.69261e+02 0.00000e+00 Step Time 4520000 9040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58663e+03 4.49880e+03 2.74542e+03 2.69407e+02 -9.01449e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44534e+03 1.28526e+04 7.42298e+04 -6.21283e+05 1.87405e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22683e+05 9.99195e+04 -4.22763e+05 -3.67483e+05 2.98684e+02 Pressure (bar) Constr. rmsd -1.07240e+02 0.00000e+00 Step Time 4525000 9050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62460e+03 4.51007e+03 2.88230e+03 3.08224e+02 -8.98708e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44007e+03 1.28573e+04 7.59871e+04 -6.23243e+05 1.82769e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22704e+05 1.00232e+05 -4.22472e+05 -3.67211e+05 2.99619e+02 Pressure (bar) Constr. rmsd 2.15328e+02 0.00000e+00 Step Time 4530000 9060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66898e+03 4.57181e+03 2.89102e+03 2.93005e+02 -8.87257e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36947e+03 1.26196e+04 7.48019e+04 -6.22336e+05 1.94647e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23061e+05 9.90186e+04 -4.24043e+05 -3.66929e+05 2.95991e+02 Pressure (bar) Constr. rmsd 8.78411e+01 0.00000e+00 Step Time 4535000 9070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55361e+03 4.43911e+03 2.78631e+03 2.58972e+02 -8.92442e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37337e+03 1.29673e+04 7.47190e+04 -6.21016e+05 1.83897e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21971e+05 9.99692e+04 -4.22002e+05 -3.67151e+05 2.98833e+02 Pressure (bar) Constr. rmsd 8.01943e+01 0.00000e+00 Step Time 4540000 9080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63286e+03 4.38595e+03 2.86408e+03 2.63816e+02 -8.47636e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48273e+03 1.28831e+04 7.47207e+04 -6.21473e+05 2.05165e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22036e+05 9.99362e+04 -4.22100e+05 -3.67068e+05 2.98734e+02 Pressure (bar) Constr. rmsd 1.30875e+02 0.00000e+00 Step Time 4545000 9090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64873e+03 4.40864e+03 2.86387e+03 3.29652e+02 -8.68965e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41080e+03 1.28314e+04 7.38958e+04 -6.19474e+05 1.84650e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21108e+05 1.00098e+05 -4.21010e+05 -3.66832e+05 2.99218e+02 Pressure (bar) Constr. rmsd 2.39559e+01 0.00000e+00 Step Time 4550000 9100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70004e+03 4.56884e+03 2.84592e+03 2.64665e+02 -8.57960e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42891e+03 1.28017e+04 7.53696e+04 -6.23679e+05 1.84615e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23711e+05 9.96339e+04 -4.24077e+05 -3.66843e+05 2.97830e+02 Pressure (bar) Constr. rmsd 7.71637e+01 0.00000e+00 Step Time 4555000 9110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.50822e+03 4.48732e+03 2.77727e+03 2.52700e+02 -8.51300e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47565e+03 1.28067e+04 7.49420e+04 -6.23307e+05 1.79924e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24109e+05 9.94506e+04 -4.24659e+05 -3.66788e+05 2.97283e+02 Pressure (bar) Constr. rmsd 2.13968e+02 0.00000e+00 Step Time 4560000 9120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60878e+03 4.43213e+03 2.79871e+03 2.97273e+02 -8.84938e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43108e+03 1.27899e+04 7.45059e+04 -6.21557e+05 1.81470e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22763e+05 9.88709e+04 -4.23892e+05 -3.66944e+05 2.95550e+02 Pressure (bar) Constr. rmsd -3.44804e+01 0.00000e+00 Step Time 4565000 9130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69478e+03 4.46124e+03 2.80605e+03 2.62703e+02 -8.85748e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45526e+03 1.26168e+04 7.46285e+04 -6.21558e+05 1.91846e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22600e+05 9.99412e+04 -4.22659e+05 -3.66836e+05 2.98749e+02 Pressure (bar) Constr. rmsd -4.33570e+01 0.00000e+00 Step Time 4570000 9140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61892e+03 4.48521e+03 2.76297e+03 2.77520e+02 -8.68862e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43815e+03 1.27777e+04 7.54577e+04 -6.22766e+05 1.83309e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22983e+05 1.00193e+05 -4.22790e+05 -3.66639e+05 2.99502e+02 Pressure (bar) Constr. rmsd 1.55662e+02 0.00000e+00 Step Time 4575000 9150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70324e+03 4.38494e+03 2.81866e+03 3.23339e+02 -8.59747e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46610e+03 1.26748e+04 7.42696e+04 -6.21315e+05 1.89028e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22644e+05 9.97796e+04 -4.22864e+05 -3.66678e+05 2.98266e+02 Pressure (bar) Constr. rmsd -1.16545e+02 0.00000e+00 Step Time 4580000 9160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62381e+03 4.48121e+03 2.88720e+03 3.00863e+02 -8.98485e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40871e+03 1.27491e+04 7.54627e+04 -6.23487e+05 1.84060e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23632e+05 9.91443e+04 -4.24487e+05 -3.66664e+05 2.96367e+02 Pressure (bar) Constr. rmsd 5.01456e+01 0.00000e+00 Step Time 4585000 9170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66004e+03 4.54658e+03 2.82621e+03 2.95077e+02 -8.65535e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.32963e+03 1.25136e+04 7.37551e+04 -6.20365e+05 1.89931e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22405e+05 9.89978e+04 -4.23407e+05 -3.66422e+05 2.95929e+02 Pressure (bar) Constr. rmsd -1.48202e+02 0.00000e+00 Step Time 4590000 9180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57066e+03 4.28695e+03 2.84758e+03 3.01813e+02 -8.95224e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47088e+03 1.28713e+04 7.50515e+04 -6.22109e+05 1.84624e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22757e+05 1.00266e+05 -4.22491e+05 -3.66302e+05 2.99720e+02 Pressure (bar) Constr. rmsd 1.42001e+02 0.00000e+00 Step Time 4595000 9190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58070e+03 4.32454e+03 2.86053e+03 3.01368e+02 -8.43834e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40961e+03 1.27695e+04 7.45802e+04 -6.21760e+05 1.84599e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22931e+05 9.92045e+04 -4.23727e+05 -3.66197e+05 2.96547e+02 Pressure (bar) Constr. rmsd 5.14572e+01 0.00000e+00 Step Time 4600000 9200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61172e+03 4.33198e+03 2.84795e+03 2.84626e+02 -8.81625e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41678e+03 1.28363e+04 7.32364e+04 -6.19976e+05 1.87750e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22414e+05 9.92397e+04 -4.23174e+05 -3.66260e+05 2.96652e+02 Pressure (bar) Constr. rmsd -1.26779e+02 0.00000e+00 Step Time 4605000 9210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66047e+03 4.29625e+03 2.95852e+03 2.82598e+02 -9.17443e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44514e+03 1.26668e+04 7.45445e+04 -6.20734e+05 1.89047e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21907e+05 9.94388e+04 -4.22468e+05 -3.66378e+05 2.97247e+02 Pressure (bar) Constr. rmsd -1.37239e+02 0.00000e+00 Step Time 4610000 9220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64877e+03 4.30165e+03 2.87113e+03 2.68231e+02 -8.97086e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41845e+03 1.28600e+04 7.33275e+04 -6.22235e+05 1.86411e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24572e+05 9.97497e+04 -4.24823e+05 -3.66021e+05 2.98177e+02 Pressure (bar) Constr. rmsd -3.12976e+02 0.00000e+00 Step Time 4615000 9230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65291e+03 4.49017e+03 2.82220e+03 2.70442e+02 -8.78786e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42898e+03 1.27452e+04 7.54582e+04 -6.23076e+05 1.88723e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23200e+05 9.96760e+04 -4.23524e+05 -3.66209e+05 2.97956e+02 Pressure (bar) Constr. rmsd 3.16831e+00 0.00000e+00 Step Time 4620000 9240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75736e+03 4.44272e+03 2.84600e+03 2.89041e+02 -8.77698e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40368e+03 1.26331e+04 7.49832e+04 -6.22605e+05 1.87981e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23248e+05 9.99745e+04 -4.23273e+05 -3.66176e+05 2.98848e+02 Pressure (bar) Constr. rmsd -2.24061e+01 0.00000e+00 Step Time 4625000 9250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64315e+03 4.57460e+03 2.93577e+03 2.85754e+02 -8.36479e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42452e+03 1.25861e+04 7.39814e+04 -6.21623e+05 1.85755e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23171e+05 9.98694e+04 -4.23301e+05 -3.66001e+05 2.98534e+02 Pressure (bar) Constr. rmsd -9.79877e+01 0.00000e+00 Step Time 4630000 9260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.46651e+03 4.37599e+03 2.84525e+03 3.00103e+02 -8.72775e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46351e+03 1.29615e+04 7.51402e+04 -6.21788e+05 1.90616e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22202e+05 9.89717e+04 -4.23230e+05 -3.65920e+05 2.95851e+02 Pressure (bar) Constr. rmsd 1.57649e+02 0.00000e+00 Step Time 4635000 9270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64515e+03 4.51086e+03 2.79564e+03 2.95665e+02 -8.99325e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44173e+03 1.27653e+04 7.51127e+04 -6.22138e+05 1.83376e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22637e+05 1.00522e+05 -4.22115e+05 -3.65773e+05 3.00484e+02 Pressure (bar) Constr. rmsd 1.56784e+02 0.00000e+00 Step Time 4640000 9280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.61439e+03 4.20651e+03 2.78075e+03 2.84935e+02 -8.52148e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42343e+03 1.29025e+04 7.53814e+04 -6.22068e+05 1.84420e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22482e+05 1.00038e+05 -4.22444e+05 -3.65874e+05 2.99037e+02 Pressure (bar) Constr. rmsd 1.10821e+02 0.00000e+00 Step Time 4645000 9290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65075e+03 4.45928e+03 2.83549e+03 2.81733e+02 -8.51307e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39175e+03 1.27126e+04 7.33475e+04 -6.18979e+05 1.86005e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21291e+05 9.94296e+04 -4.21861e+05 -3.66242e+05 2.97220e+02 Pressure (bar) Constr. rmsd -2.50243e+02 0.00000e+00 Step Time 4650000 9300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.43484e+03 4.24641e+03 2.89693e+03 2.69281e+02 -8.74241e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48789e+03 1.29302e+04 7.33149e+04 -6.20056e+05 1.91093e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22439e+05 9.89118e+04 -4.23527e+05 -3.65918e+05 2.95672e+02 Pressure (bar) Constr. rmsd -8.72171e+01 0.00000e+00 Step Time 4655000 9310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66050e+03 4.28344e+03 2.75619e+03 2.67457e+02 -9.34414e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40512e+03 1.27170e+04 7.36668e+04 -6.21024e+05 1.81936e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23382e+05 1.00225e+05 -4.23157e+05 -3.65747e+05 2.99596e+02 Pressure (bar) Constr. rmsd -1.25859e+02 0.00000e+00 Step Time 4660000 9320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58633e+03 4.41341e+03 2.80184e+03 3.26754e+02 -8.89594e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41406e+03 1.28800e+04 7.49768e+04 -6.21237e+05 1.84811e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21879e+05 9.93486e+04 -4.22530e+05 -3.65701e+05 2.96977e+02 Pressure (bar) Constr. rmsd 7.67533e+01 0.00000e+00 Step Time 4665000 9330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64284e+03 4.51729e+03 2.81391e+03 2.82971e+02 -9.03928e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38782e+03 1.27747e+04 7.53989e+04 -6.23051e+05 1.89458e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23242e+05 9.99170e+04 -4.23325e+05 -3.65488e+05 2.98677e+02 Pressure (bar) Constr. rmsd 6.25930e+01 0.00000e+00 Step Time 4670000 9340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55256e+03 4.62067e+03 2.80492e+03 2.68375e+02 -8.81321e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38232e+03 1.25575e+04 7.54401e+04 -6.22320e+05 1.89957e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22675e+05 9.98559e+04 -4.22819e+05 -3.65660e+05 2.98494e+02 Pressure (bar) Constr. rmsd 1.24350e+02 0.00000e+00 Step Time 4675000 9350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76349e+03 4.43154e+03 2.76743e+03 3.14082e+02 -8.86564e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44879e+03 1.27281e+04 7.39841e+04 -6.20860e+05 1.84460e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22464e+05 9.96592e+04 -4.22805e+05 -3.65344e+05 2.97906e+02 Pressure (bar) Constr. rmsd -4.08002e+01 0.00000e+00 Step Time 4680000 9360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74425e+03 4.37058e+03 2.73150e+03 2.84788e+02 -9.17651e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42276e+03 1.28080e+04 7.54794e+04 -6.21737e+05 1.87858e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21935e+05 9.91778e+04 -4.22757e+05 -3.65439e+05 2.96467e+02 Pressure (bar) Constr. rmsd 1.62944e+02 0.00000e+00 Step Time 4685000 9370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.57953e+03 4.49672e+03 2.78263e+03 2.58859e+02 -8.69543e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46255e+03 1.27577e+04 7.49070e+04 -6.21937e+05 1.88087e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22681e+05 9.98049e+04 -4.22876e+05 -3.65263e+05 2.98342e+02 Pressure (bar) Constr. rmsd 6.11482e+01 0.00000e+00 Step Time 4690000 9380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.56183e+03 4.55633e+03 2.78718e+03 2.44345e+02 -8.53925e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37164e+03 1.26793e+04 7.55174e+04 -6.21720e+05 1.84425e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22011e+05 9.96343e+04 -4.22377e+05 -3.65417e+05 2.97832e+02 Pressure (bar) Constr. rmsd 8.03276e+01 0.00000e+00 Step Time 4695000 9390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72142e+03 4.46847e+03 2.89230e+03 2.98429e+02 -8.60647e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44378e+03 1.26280e+04 7.47967e+04 -6.21963e+05 1.96024e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22615e+05 1.00752e+05 -4.21862e+05 -3.65369e+05 3.01174e+02 Pressure (bar) Constr. rmsd 1.51234e+02 0.00000e+00 Step Time 4700000 9400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72133e+03 4.50072e+03 2.74773e+03 2.63649e+02 -9.30880e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44922e+03 1.26684e+04 7.38026e+04 -6.20409e+05 1.86873e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22317e+05 1.00297e+05 -4.22020e+05 -3.65253e+05 2.99812e+02 Pressure (bar) Constr. rmsd -1.15552e+02 0.00000e+00 Step Time 4705000 9410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.52717e+03 4.30615e+03 2.83426e+03 3.07928e+02 -8.93953e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46899e+03 1.26644e+04 7.46577e+04 -6.22238e+05 1.82847e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23537e+05 9.99275e+04 -4.23610e+05 -3.64895e+05 2.98708e+02 Pressure (bar) Constr. rmsd 6.66326e+01 0.00000e+00 Step Time 4710000 9420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67162e+03 4.48839e+03 2.78193e+03 3.06065e+02 -9.43753e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43687e+03 1.27065e+04 7.53749e+04 -6.21679e+05 1.79940e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22057e+05 9.93762e+04 -4.22681e+05 -3.64866e+05 2.97060e+02 Pressure (bar) Constr. rmsd 2.74417e+02 0.00000e+00 Step Time 4715000 9430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60315e+03 4.27319e+03 2.76996e+03 2.91357e+02 -8.76531e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43993e+03 1.27394e+04 7.52623e+04 -6.21835e+05 1.86458e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22468e+05 9.94440e+04 -4.23024e+05 -3.65089e+05 2.97263e+02 Pressure (bar) Constr. rmsd 1.90872e+02 0.00000e+00 Step Time 4720000 9440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66654e+03 4.43809e+03 2.79768e+03 2.69326e+02 -8.84521e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40490e+03 1.26508e+04 7.33910e+04 -6.21002e+05 1.86897e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23399e+05 1.00631e+05 -4.22769e+05 -3.65042e+05 3.00810e+02 Pressure (bar) Constr. rmsd -3.15597e+02 0.00000e+00 Step Time 4725000 9450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65287e+03 4.23059e+03 2.83758e+03 3.08452e+02 -8.88444e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40112e+03 1.27830e+04 7.54524e+04 -6.21452e+05 1.89878e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21776e+05 9.96608e+04 -4.22115e+05 -3.64694e+05 2.97911e+02 Pressure (bar) Constr. rmsd 1.23214e+02 0.00000e+00 Step Time 4730000 9460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72116e+03 4.49832e+03 2.80632e+03 2.86336e+02 -8.71391e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36924e+03 1.27916e+04 7.38422e+04 -6.20695e+05 1.82234e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22429e+05 1.00190e+05 -4.22239e+05 -3.64627e+05 2.99493e+02 Pressure (bar) Constr. rmsd -1.82570e+02 0.00000e+00 Step Time 4735000 9470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66330e+03 4.43658e+03 2.81698e+03 2.22093e+02 -8.66056e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43935e+03 1.29565e+04 7.46047e+04 -6.20934e+05 1.88384e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21777e+05 9.97733e+04 -4.22003e+05 -3.64553e+05 2.98247e+02 Pressure (bar) Constr. rmsd 3.75987e+01 0.00000e+00 Step Time 4740000 9480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.53168e+03 4.39740e+03 2.84588e+03 3.12313e+02 -9.00372e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35877e+03 1.26972e+04 7.55604e+04 -6.22837e+05 1.85489e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23179e+05 1.00041e+05 -4.23137e+05 -3.64539e+05 2.99049e+02 Pressure (bar) Constr. rmsd 1.58576e+02 0.00000e+00 Step Time 4745000 9490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66245e+03 4.46921e+03 2.86611e+03 2.75314e+02 -8.63898e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44935e+03 1.26889e+04 7.35993e+04 -6.19919e+05 1.93066e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21841e+05 9.91429e+04 -4.22698e+05 -3.64669e+05 2.96363e+02 Pressure (bar) Constr. rmsd -1.21026e+02 0.00000e+00 Step Time 4750000 9500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65396e+03 4.68462e+03 2.86197e+03 2.72806e+02 -8.57090e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37953e+03 1.26109e+04 7.41176e+04 -6.20428e+05 1.84560e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21858e+05 1.00131e+05 -4.21727e+05 -3.64617e+05 2.99317e+02 Pressure (bar) Constr. rmsd -2.45540e+01 0.00000e+00 Step Time 4755000 9510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58187e+03 4.36755e+03 2.92030e+03 2.40428e+02 -8.52308e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44115e+03 1.27558e+04 7.52468e+04 -6.23217e+05 1.78485e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23731e+05 9.89099e+04 -4.24821e+05 -3.64403e+05 2.95666e+02 Pressure (bar) Constr. rmsd 1.07519e+02 0.00000e+00 Step Time 4760000 9520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67202e+03 4.51476e+03 2.94061e+03 3.10195e+02 -8.39256e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39389e+03 1.25939e+04 7.55446e+04 -6.22968e+05 1.88038e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22957e+05 1.00295e+05 -4.22662e+05 -3.64309e+05 2.99805e+02 Pressure (bar) Constr. rmsd 1.82559e+02 0.00000e+00 Step Time 4765000 9530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68385e+03 4.54519e+03 2.83000e+03 3.13266e+02 -8.67704e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43635e+03 1.27693e+04 7.46365e+04 -6.22065e+05 1.81451e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22904e+05 1.00190e+05 -4.22714e+05 -3.64104e+05 2.99492e+02 Pressure (bar) Constr. rmsd 9.65083e+01 0.00000e+00 Step Time 4770000 9540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66889e+03 4.51413e+03 2.78207e+03 3.06176e+02 -9.15295e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37543e+03 1.25935e+04 7.38337e+04 -6.19967e+05 1.90162e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21907e+05 9.96705e+04 -4.22236e+05 -3.64075e+05 2.97940e+02 Pressure (bar) Constr. rmsd -1.59176e+02 0.00000e+00 Step Time 4775000 9550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70870e+03 4.45325e+03 2.78216e+03 2.30932e+02 -8.86430e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48394e+03 1.26169e+04 7.43325e+04 -6.21365e+05 1.84492e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22798e+05 9.93274e+04 -4.23471e+05 -3.63984e+05 2.96914e+02 Pressure (bar) Constr. rmsd 8.68070e+01 0.00000e+00 Step Time 4780000 9560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74131e+03 4.32129e+03 2.82312e+03 2.56894e+02 -8.63784e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38600e+03 1.28395e+04 7.42786e+04 -6.20788e+05 1.96023e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22045e+05 9.89831e+04 -4.23062e+05 -3.64243e+05 2.95885e+02 Pressure (bar) Constr. rmsd -7.01422e+01 0.00000e+00 Step Time 4785000 9570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69530e+03 4.34656e+03 2.80150e+03 2.76670e+02 -8.51365e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39059e+03 1.24920e+04 7.37660e+04 -6.20615e+05 1.80230e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22895e+05 9.99859e+04 -4.22909e+05 -3.64189e+05 2.98883e+02 Pressure (bar) Constr. rmsd -1.94202e+02 0.00000e+00 Step Time 4790000 9580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66551e+03 4.50954e+03 2.81637e+03 2.80451e+02 -8.58983e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.47092e+03 1.24116e+04 7.50588e+04 -6.20708e+05 1.90927e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21444e+05 9.93453e+04 -4.22099e+05 -3.64410e+05 2.96968e+02 Pressure (bar) Constr. rmsd 6.33941e+01 0.00000e+00 Step Time 4795000 9590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69062e+03 4.60392e+03 2.77757e+03 3.08309e+02 -8.93951e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40351e+03 1.25435e+04 7.38487e+04 -6.20696e+05 1.80593e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22607e+05 1.00783e+05 -4.21824e+05 -3.63750e+05 3.01265e+02 Pressure (bar) Constr. rmsd -1.37138e+02 0.00000e+00 Step Time 4800000 9600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68551e+03 4.58657e+03 2.76958e+03 2.63064e+02 -9.05910e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39983e+03 1.23929e+04 7.44862e+04 -6.21818e+05 1.92508e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23216e+05 9.97194e+04 -4.23496e+05 -3.63778e+05 2.98086e+02 Pressure (bar) Constr. rmsd -5.40507e+00 0.00000e+00 Step Time 4805000 9610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76348e+03 4.52925e+03 2.70970e+03 2.84764e+02 -8.87397e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42989e+03 1.26336e+04 7.41287e+04 -6.22220e+05 1.86770e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23761e+05 9.97901e+04 -4.23970e+05 -3.63340e+05 2.98297e+02 Pressure (bar) Constr. rmsd -5.37503e+01 0.00000e+00 Step Time 4810000 9620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67474e+03 4.47317e+03 2.78995e+03 2.80594e+02 -8.53816e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41111e+03 1.26377e+04 7.44712e+04 -6.21655e+05 1.82726e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22943e+05 1.00160e+05 -4.22782e+05 -3.63852e+05 2.99404e+02 Pressure (bar) Constr. rmsd -1.01764e+02 0.00000e+00 Step Time 4815000 9630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68336e+03 4.50004e+03 2.76194e+03 2.79485e+02 -8.61136e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45932e+03 1.25215e+04 7.51643e+04 -6.21542e+05 1.84762e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22186e+05 9.97712e+04 -4.22414e+05 -3.63815e+05 2.98241e+02 Pressure (bar) Constr. rmsd 8.81609e+01 0.00000e+00 Step Time 4820000 9640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60498e+03 4.44912e+03 2.91467e+03 2.98432e+02 -8.91725e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49847e+03 1.27830e+04 7.48986e+04 -6.20962e+05 1.74694e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21659e+05 1.00422e+05 -4.21237e+05 -3.63544e+05 3.00187e+02 Pressure (bar) Constr. rmsd 2.16974e+02 0.00000e+00 Step Time 4825000 9650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75521e+03 4.48240e+03 2.88816e+03 2.40655e+02 -9.28639e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41884e+03 1.25273e+04 7.34214e+04 -6.19748e+05 1.84499e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22097e+05 9.97710e+04 -4.22326e+05 -3.63627e+05 2.98240e+02 Pressure (bar) Constr. rmsd -1.92420e+02 0.00000e+00 Step Time 4830000 9660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66078e+03 4.49193e+03 2.78602e+03 2.81284e+02 -8.89510e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49601e+03 1.25529e+04 7.49277e+04 -6.21930e+05 1.87864e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22744e+05 9.91600e+04 -4.23584e+05 -3.63407e+05 2.96414e+02 Pressure (bar) Constr. rmsd 1.09230e+02 0.00000e+00 Step Time 4835000 9670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68072e+03 4.41235e+03 2.96801e+03 2.88895e+02 -9.24936e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.44632e+03 1.28488e+04 7.33157e+04 -6.20632e+05 1.84302e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22753e+05 1.00061e+05 -4.22692e+05 -3.63480e+05 2.99108e+02 Pressure (bar) Constr. rmsd -1.61409e+02 0.00000e+00 Step Time 4840000 9680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62444e+03 4.50651e+03 2.81773e+03 2.93378e+02 -8.41111e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43489e+03 1.24793e+04 7.37499e+04 -6.20225e+05 1.90333e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22257e+05 1.00015e+05 -4.22242e+05 -3.63690e+05 2.98969e+02 Pressure (bar) Constr. rmsd -2.14602e+02 0.00000e+00 Step Time 4845000 9690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65879e+03 4.56279e+03 2.84613e+03 2.37505e+02 -8.36053e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.45651e+03 1.26577e+04 7.46247e+04 -6.21349e+05 1.87463e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22266e+05 9.92166e+04 -4.23049e+05 -3.63572e+05 2.96583e+02 Pressure (bar) Constr. rmsd 3.18321e+01 0.00000e+00 Step Time 4850000 9700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63268e+03 4.58463e+03 2.84821e+03 2.78142e+02 -8.79063e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38697e+03 1.27389e+04 7.41081e+04 -6.21225e+05 1.85425e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22672e+05 1.00398e+05 -4.22274e+05 -3.63387e+05 3.00114e+02 Pressure (bar) Constr. rmsd -8.02967e+01 0.00000e+00 Step Time 4855000 9710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80153e+03 4.45948e+03 2.77300e+03 3.14196e+02 -9.26681e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38520e+03 1.25303e+04 7.36591e+04 -6.19797e+05 1.89917e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21901e+05 9.89042e+04 -4.22997e+05 -3.63366e+05 2.95649e+02 Pressure (bar) Constr. rmsd -1.85634e+02 0.00000e+00 Step Time 4860000 9720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65794e+03 4.53342e+03 2.81826e+03 3.07846e+02 -8.81830e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37441e+03 1.27058e+04 7.46981e+04 -6.22488e+05 1.82308e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23451e+05 1.00664e+05 -4.22787e+05 -3.62925e+05 3.00910e+02 Pressure (bar) Constr. rmsd 1.31147e+01 0.00000e+00 Step Time 4865000 9730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86826e+03 4.41714e+03 2.90595e+03 2.83587e+02 -8.83391e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.31687e+03 1.26526e+04 7.49833e+04 -6.21436e+05 1.87236e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22019e+05 9.88864e+04 -4.23132e+05 -3.62925e+05 2.95596e+02 Pressure (bar) Constr. rmsd -1.16731e+01 0.00000e+00 Step Time 4870000 9740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63463e+03 4.46572e+03 2.80681e+03 2.99474e+02 -8.60066e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40954e+03 1.28094e+04 7.47999e+04 -6.21957e+05 1.77814e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22814e+05 9.96024e+04 -4.23211e+05 -3.62999e+05 2.97736e+02 Pressure (bar) Constr. rmsd -3.52435e+01 0.00000e+00 Step Time 4875000 9750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.51598e+03 4.48447e+03 2.83423e+03 2.87393e+02 -8.61131e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39339e+03 1.28360e+04 7.34368e+04 -6.20746e+05 1.82420e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22995e+05 9.91902e+04 -4.23805e+05 -3.62632e+05 2.96504e+02 Pressure (bar) Constr. rmsd -1.06971e+02 0.00000e+00 Step Time 4880000 9760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69553e+03 4.54540e+03 2.88490e+03 2.62689e+02 -8.90450e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43708e+03 1.27395e+04 7.44945e+04 -6.22399e+05 1.93991e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23290e+05 1.00024e+05 -4.23267e+05 -3.62754e+05 2.98995e+02 Pressure (bar) Constr. rmsd -2.36354e+01 0.00000e+00 Step Time 4885000 9770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62244e+03 4.57605e+03 2.88467e+03 2.97844e+02 -9.02238e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.41432e+03 1.26716e+04 7.65253e+04 -6.23468e+05 1.81414e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22564e+05 9.88495e+04 -4.23714e+05 -3.62762e+05 2.95486e+02 Pressure (bar) Constr. rmsd 2.24514e+02 0.00000e+00 Step Time 4890000 9780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67001e+03 4.50074e+03 2.95459e+03 3.01428e+02 -9.01447e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42166e+03 1.25853e+04 7.37978e+04 -6.20180e+05 1.85904e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21991e+05 9.97044e+04 -4.22286e+05 -3.62761e+05 2.98041e+02 Pressure (bar) Constr. rmsd -5.16695e+01 0.00000e+00 Step Time 4895000 9790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72677e+03 4.32065e+03 2.82057e+03 2.89365e+02 -8.98507e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46377e+03 1.27524e+04 7.42730e+04 -6.20613e+05 1.86710e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21998e+05 1.00438e+05 -4.21560e+05 -3.62759e+05 3.00234e+02 Pressure (bar) Constr. rmsd -2.81465e+01 0.00000e+00 Step Time 4900000 9800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68328e+03 4.47217e+03 2.76184e+03 2.79453e+02 -8.91385e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.35404e+03 1.29223e+04 7.47593e+04 -6.21580e+05 1.84595e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22393e+05 9.90598e+04 -4.23334e+05 -3.62728e+05 2.96114e+02 Pressure (bar) Constr. rmsd -1.07390e+02 0.00000e+00 Step Time 4905000 9810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67313e+03 4.34856e+03 2.75572e+03 2.89576e+02 -8.26936e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.38588e+03 1.25233e+04 7.47659e+04 -6.22405e+05 1.84570e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23644e+05 9.95255e+04 -4.24118e+05 -3.62704e+05 2.97506e+02 Pressure (bar) Constr. rmsd -1.17493e+02 0.00000e+00 Step Time 4910000 9820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69433e+03 4.45061e+03 2.79070e+03 3.14378e+02 -8.85348e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46018e+03 1.26688e+04 7.46481e+04 -6.21805e+05 1.83442e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22829e+05 9.98169e+04 -4.23012e+05 -3.62477e+05 2.98377e+02 Pressure (bar) Constr. rmsd 1.97674e+00 0.00000e+00 Step Time 4915000 9830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62713e+03 4.41667e+03 2.86737e+03 3.40122e+02 -8.87218e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40629e+03 1.25356e+04 7.46859e+04 -6.20922e+05 1.93864e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21991e+05 1.00442e+05 -4.21550e+05 -3.62472e+05 3.00245e+02 Pressure (bar) Constr. rmsd 8.50077e+01 0.00000e+00 Step Time 4920000 9840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62709e+03 4.35730e+03 2.82272e+03 2.62511e+02 -8.59837e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43666e+03 1.26085e+04 7.45796e+04 -6.21175e+05 1.83900e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22502e+05 9.93005e+04 -4.23201e+05 -3.62505e+05 2.96834e+02 Pressure (bar) Constr. rmsd 8.09921e+00 0.00000e+00 Step Time 4925000 9850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.58837e+03 4.25005e+03 2.74252e+03 2.71098e+02 -8.66557e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43865e+03 1.25651e+04 7.40860e+04 -6.20942e+05 1.84043e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23026e+05 9.99748e+04 -4.23051e+05 -3.62440e+05 2.98849e+02 Pressure (bar) Constr. rmsd -6.54324e+01 0.00000e+00 Step Time 4930000 9860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.60726e+03 4.35698e+03 2.72719e+03 2.55522e+02 -8.91229e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43094e+03 1.28641e+04 7.34713e+04 -6.19580e+05 1.87983e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21879e+05 9.97099e+04 -4.22169e+05 -3.62268e+05 2.98057e+02 Pressure (bar) Constr. rmsd -5.51805e+01 0.00000e+00 Step Time 4935000 9870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.63660e+03 4.05933e+03 2.74925e+03 2.76806e+02 -8.89189e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.46337e+03 1.25950e+04 7.41874e+04 -6.21627e+05 1.90836e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23640e+05 9.91907e+04 -4.24450e+05 -3.62207e+05 2.96506e+02 Pressure (bar) Constr. rmsd -4.53222e+01 0.00000e+00 Step Time 4940000 9880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.68311e+03 4.35504e+03 2.77322e+03 2.83226e+02 -8.88231e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.40102e+03 1.28108e+04 7.58685e+04 -6.23032e+05 1.91679e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22829e+05 1.00121e+05 -4.22708e+05 -3.62182e+05 2.99287e+02 Pressure (bar) Constr. rmsd 1.33355e+02 0.00000e+00 Step Time 4945000 9890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.59886e+03 4.42577e+03 2.83025e+03 2.71647e+02 -8.63412e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39791e+03 1.25765e+04 7.41888e+04 -6.21192e+05 1.87618e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22889e+05 9.99698e+04 -4.22919e+05 -3.61848e+05 2.98834e+02 Pressure (bar) Constr. rmsd 5.60331e+01 0.00000e+00 Step Time 4950000 9900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.62731e+03 4.48745e+03 2.81094e+03 2.92646e+02 -8.94208e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43696e+03 1.24477e+04 7.66072e+04 -6.23573e+05 1.84406e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22913e+05 9.98010e+04 -4.23112e+05 -3.61842e+05 2.98330e+02 Pressure (bar) Constr. rmsd 3.73118e+02 0.00000e+00 Step Time 4955000 9910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.49138e+03 4.45962e+03 2.80887e+03 2.84921e+02 -8.94954e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.49059e+03 1.28528e+04 7.54565e+04 -6.22414e+05 1.85197e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22613e+05 1.00367e+05 -4.22246e+05 -3.61852e+05 3.00022e+02 Pressure (bar) Constr. rmsd 2.06385e+02 0.00000e+00 Step Time 4960000 9920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.55734e+03 4.47616e+03 2.76271e+03 2.39405e+02 -8.86526e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39309e+03 1.26473e+04 7.48363e+04 -6.22370e+05 1.90610e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23438e+05 9.94369e+04 -4.24001e+05 -3.61746e+05 2.97241e+02 Pressure (bar) Constr. rmsd 8.12790e+01 0.00000e+00 Step Time 4965000 9930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66349e+03 4.42116e+03 2.85074e+03 3.20852e+02 -8.71853e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37553e+03 1.26202e+04 7.54985e+04 -6.23048e+05 1.88213e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23287e+05 9.94749e+04 -4.23812e+05 -3.61728e+05 2.97355e+02 Pressure (bar) Constr. rmsd 1.26990e+02 0.00000e+00 Step Time 4970000 9940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74054e+03 4.64670e+03 2.76808e+03 2.56624e+02 -9.07701e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42095e+03 1.23691e+04 7.38536e+04 -6.19839e+05 1.85274e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.21839e+05 1.00345e+05 -4.21494e+05 -3.61830e+05 2.99955e+02 Pressure (bar) Constr. rmsd 1.58185e+01 0.00000e+00 Step Time 4975000 9950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.69805e+03 4.49672e+03 2.83808e+03 3.10841e+02 -8.64341e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39007e+03 1.24126e+04 7.51830e+04 -6.22386e+05 1.91621e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23005e+05 9.95099e+04 -4.23495e+05 -3.61817e+05 2.97460e+02 Pressure (bar) Constr. rmsd 7.07718e+01 0.00000e+00 Step Time 4980000 9960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.54423e+03 4.41431e+03 2.90395e+03 2.93940e+02 -9.07795e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.43109e+03 1.27047e+04 7.51587e+04 -6.21549e+05 1.87829e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22127e+05 9.87879e+04 -4.23339e+05 -3.61590e+05 2.95301e+02 Pressure (bar) Constr. rmsd 8.63570e+01 0.00000e+00 Step Time 4985000 9970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.66638e+03 4.36494e+03 2.84379e+03 3.03243e+02 -9.12202e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.48619e+03 1.27148e+04 7.32784e+04 -6.19930e+05 1.80278e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22381e+05 9.97971e+04 -4.22584e+05 -3.61565e+05 2.98318e+02 Pressure (bar) Constr. rmsd -1.59597e+02 0.00000e+00 Step Time 4990000 9980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.70332e+03 4.45448e+03 2.72898e+03 2.59748e+02 -8.63649e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.39084e+03 1.25535e+04 7.49937e+04 -6.22179e+05 1.93283e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23025e+05 1.00020e+05 -4.23004e+05 -3.61472e+05 2.98986e+02 Pressure (bar) Constr. rmsd -6.09327e+01 0.00000e+00 Step Time 4995000 9990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74442e+03 4.51089e+03 2.84666e+03 2.85734e+02 -9.21404e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.37650e+03 1.23879e+04 7.46281e+04 -6.21242e+05 1.87170e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22512e+05 1.00013e+05 -4.22499e+05 -3.61588e+05 2.98965e+02 Pressure (bar) Constr. rmsd -5.33625e+01 0.00000e+00 Step Time 5000000 10000.00000 Writing checkpoint, step 5000000 at Tue May 12 14:24:37 2026 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65423e+03 4.37545e+03 2.81642e+03 2.94417e+02 -8.94645e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.36860e+03 1.24898e+04 7.41718e+04 -6.20974e+05 1.81649e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22881e+05 9.96510e+04 -4.23230e+05 -3.61494e+05 2.97882e+02 Pressure (bar) Constr. rmsd -1.41061e+02 0.00000e+00 Energy conservation over simulation part #1 of length 10000 ps, time 0 to 10000 ps Conserved energy drift: 1.57e-04 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 5000001 steps using 50001 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.64125e+03 4.42693e+03 2.82763e+03 2.84970e+02 -8.83588e+02 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.42379e+03 1.28388e+04 7.46177e+04 -6.21744e+05 1.86201e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.22704e+05 9.96936e+04 -4.23011e+05 -3.92605e+05 2.98009e+02 Pressure (bar) Constr. rmsd 1.22774e+00 0.00000e+00 Box-X Box-Y Box-Z 7.38291e+00 7.38291e+00 7.38291e+00 Total Virial (kJ/mol) 3.32212e+04 -8.37080e+00 -9.01709e+00 -8.37061e+00 3.32211e+04 -1.48975e+01 -9.01705e+00 -1.48981e+01 3.32111e+04 Pressure (bar) 1.71492e+00 -3.84745e-02 1.05895e-01 -3.84902e-02 1.26203e+00 7.83940e-01 1.05892e-01 7.83988e-01 7.06290e-01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 244432.993152 2199896.938 0.0 NxN Ewald Elec. + LJ [F] 253482393.542400 19771626696.307 98.3 NxN Ewald Elec. + LJ [V&F] 2560479.357120 330301837.068 1.6 1,4 nonbonded interactions 25530.005106 2297700.460 0.0 Shift-X 1986.639732 11919.838 0.0 Bonds 5125.001025 302375.060 0.0 Propers 20960.004192 4799840.960 0.0 Impropers 1745.000349 362960.073 0.0 Virial 1988.889777 35800.016 0.0 Stop-CM 1986.639732 19866.397 0.0 P-Coupling 1986.639732 11919.838 0.0 Calc-Ekin 3973.279464 107278.546 0.0 CMAP 635.000127 1079500.216 0.0 Urey-Bradley 17735.003547 3245505.649 0.0 ----------------------------------------------------------------------------- Total 20116403097.367 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank, each using 32 OpenMP threads Activity: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % -------------------------------------------------------------------------------- Neighbor search 1 32 50001 98.320 6591.521 4.3 Launch PP GPU ops. 1 32 9950001 268.273 17985.462 11.6 Force 1 32 5000001 332.256 22275.014 14.4 PME GPU mesh 1 32 5000001 226.778 15203.557 9.8 Wait GPU NB local 1 32 5000001 39.544 2651.106 1.7 Wait GPU state copy 1 32 5300003 1301.999 87288.106 56.4 NB X/F buffer ops. 1 32 50001 2.031 136.157 0.1 Write traj. 1 32 1003 2.556 171.372 0.1 Rest 37.266 2498.342 1.6 -------------------------------------------------------------------------------- Total 2309.023 154800.638 100.0 -------------------------------------------------------------------------------- Breakdown of PME mesh activities -------------------------------------------------------------------------------- Wait PME GPU gather 1 32 5000001 6.280 421.008 0.3 Reduce GPU PME F 1 32 5000001 0.985 66.037 0.0 Launch PME GPU ops. 1 32 45000009 212.079 14218.122 9.2 -------------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 73888.420 2309.023 3200.0 38:29 (ns/day) (hour/ns) Performance: 374.184 0.064 Finished mdrun on rank 0 Tue May 12 14:24:37 2026