:-) GROMACS - gmx mdrun, 2021.5-EasyBuild-4.5.4 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. 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. GROMACS: gmx mdrun, version 2021.5-EasyBuild-4.5.4 Executable: /cluster/software/GROMACS/2021.5-foss-2021b/bin/gmx Data prefix: /cluster/software/GROMACS/2021.5-foss-2021b Working dir: /cluster/work/jobs/8391031/minim Process ID: 80346 Command line: gmx mdrun -ntmpi 1 -deffnm minim -v GROMACS version: 2021.5-EasyBuild-4.5.4 Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicc GNU 11.2.0 C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicxx GNU 11.2.0 C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 1 node with total 80 cores, 80 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6138 CPU @ 2.00GHz 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: Only logical processor count ++++ 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 --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 Input Parameters: integrator = steep tinit = 0 dt = 0.001 nsteps = 5000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -4718915 emtol = 1000 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.26 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 = 0.12 fourier-nx = 42 fourier-ny = 42 fourier-nz = 72 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = No nsttcouple = -1 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+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 = false 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 = grpopts: nrdf: 44483 ref-t: 0 tau-t: 0 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Using 1 MPI thread Non-default thread affinity set, disabling internal thread affinity Using 1 OpenMP thread 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 Ewald tables, spacing: 1.02e-03 size: 1176 Generated table with 1130 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1130 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1130 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a 4x8 pair-list setup: updated every 10 steps, buffer 0.060 nm, rlist 1.260 nm Removing pbc first time 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 6400 ++++ 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 --- -------- -------- Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option. Initiating Steepest Descents Started Steepest Descents on rank 0 Thu Mar 30 16:19:07 2023 Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 5000 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.81892e+02 7.56662e+03 1.67764e+04 1.06554e+02 1.97546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44451e+04 7.39874e+03 -1.39378e+05 6.07610e+03 0.00000e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.69156e+01 -1.33285e+05 2.07282e+03 1.68464e-06 Step Time 1 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.90527e+03 7.92038e+03 1.67832e+04 8.35282e+01 1.97553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45017e+04 6.44285e+03 -1.40022e+05 5.46785e+03 2.43098e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.45102e+00 -1.33941e+05 2.49810e+03 1.84904e-06 Step Time 2 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.95818e+02 7.53289e+03 1.67707e+04 8.27785e+01 1.97640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45031e+04 6.27636e+03 -1.40041e+05 5.66722e+03 4.94648e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.33536e+00 -1.35332e+05 2.11172e+03 1.69416e-06 Step Time 3 3.00000 Step Time 4 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.93670e+02 7.44838e+03 1.67672e+04 8.23385e+01 1.97836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44991e+04 6.14591e+03 -1.40145e+05 5.55308e+03 3.21305e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14517e+01 -1.36064e+05 2.16187e+03 1.48999e-06 Step Time 5 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.41395e+02 7.46635e+03 1.67594e+04 8.30297e+01 1.97444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44971e+04 5.81205e+03 -1.40377e+05 5.53978e+03 4.80952e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.58865e+01 -1.36282e+05 1.75734e+03 1.54087e-06 Step Time 6 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.85877e+02 7.39954e+03 1.67576e+04 8.23119e+01 1.97923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44960e+04 5.69263e+03 -1.40485e+05 5.41333e+03 3.86629e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.50763e+01 -1.36955e+05 1.89881e+03 1.45520e-06 Step Time 7 7.00000 Step Time 8 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.34201e+02 7.39441e+03 1.67556e+04 8.23232e+01 1.97478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44982e+04 5.57944e+03 -1.40572e+05 5.42575e+03 4.22480e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.48108e+01 -1.37309e+05 1.74541e+03 1.46055e-06 Step Time 9 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.55924e+02 7.38528e+03 1.67521e+04 8.19837e+01 1.97994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44991e+04 5.39308e+03 -1.40736e+05 5.31650e+03 5.07213e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.44730e+01 -1.37556e+05 1.77369e+03 1.45008e-06 Step Time 10 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.17007e+02 7.39128e+03 1.67497e+04 8.21170e+01 1.97365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45014e+04 5.28412e+03 -1.40826e+05 5.34476e+03 6.00643e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.44253e+01 -1.37871e+05 1.57654e+03 1.46108e-06 Step Time 11 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.06166e+02 7.37917e+03 1.67465e+04 8.17748e+01 1.98162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45014e+04 5.14031e+03 -1.40964e+05 5.23232e+03 6.66649e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.42006e+01 -1.37983e+05 1.67502e+03 1.46574e-06 Step Time 12 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.96607e+02 7.40517e+03 1.67442e+04 8.20546e+01 1.97222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45043e+04 5.03953e+03 -1.41053e+05 5.28222e+03 8.17046e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.41809e+01 -1.38221e+05 1.41637e+03 1.44731e-06 Step Time 13 13.00000 Step Time 14 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.06421e+02 7.33941e+03 1.67426e+04 8.15651e+01 1.97748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45034e+04 4.97717e+03 -1.41116e+05 5.21673e+03 8.09303e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.40636e+01 -1.38764e+05 1.53228e+03 1.46076e-06 Step Time 15 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.27393e+02 7.40056e+03 1.67322e+04 8.19685e+01 1.97092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45087e+04 4.57899e+03 -1.41509e+05 5.14264e+03 1.36304e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.37348e+01 -1.39169e+05 1.16971e+03 1.56331e-06 Step Time 16 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.51711e+02 7.31045e+03 1.67303e+04 8.12725e+01 1.97908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45070e+04 4.52222e+03 -1.41574e+05 5.06948e+03 1.38935e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.36021e+01 -1.39823e+05 1.34003e+03 1.49944e-06 Step Time 17 17.00000 Step Time 18 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.60494e+02 7.33039e+03 1.67274e+04 8.14351e+01 1.97393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45082e+04 4.42986e+03 -1.41680e+05 5.07355e+03 1.58299e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.35619e+01 -1.39998e+05 1.18948e+03 1.45253e-06 Step Time 19 19.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.07011e+02 7.30085e+03 1.67249e+04 8.11240e+01 1.98000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45075e+04 4.35730e+03 -1.41768e+05 5.01493e+03 1.68792e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.34547e+01 -1.40195e+05 1.27442e+03 1.43991e-06 Step Time 20 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.48759e+02 7.33627e+03 1.67221e+04 8.14146e+01 1.97264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45091e+04 4.27603e+03 -1.41866e+05 5.03427e+03 1.90397e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.34467e+01 -1.40290e+05 1.08366e+03 1.46538e-06 Step Time 21 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.19480e+02 7.29653e+03 1.67196e+04 8.09836e+01 1.98131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45076e+04 4.20678e+03 -1.41955e+05 4.96242e+03 2.00918e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.33259e+01 -1.40482e+05 1.21936e+03 1.43308e-06 Step Time 22 22.00000 Step Time 23 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79978e+02 7.29202e+03 1.67181e+04 8.10538e+01 1.97579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45085e+04 4.17066e+03 -1.42000e+05 4.98159e+03 2.12534e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.33377e+01 -1.40796e+05 1.11046e+03 1.45622e-06 Step Time 24 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.99391e+02 7.28522e+03 1.67105e+04 8.08456e+01 1.98187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45080e+04 3.97538e+03 -1.42256e+05 4.88849e+03 2.61858e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.31540e+01 -1.41029e+05 1.11261e+03 1.47302e-06 Step Time 25 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10221e+02 7.28559e+03 1.67090e+04 8.09666e+01 1.97411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45090e+04 3.93914e+03 -1.42306e+05 4.91872e+03 2.77485e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.31776e+01 -1.41384e+05 9.64653e+02 1.43278e-06 Step Time 26 26.00000 Step Time 27 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.39868e+02 7.26377e+03 1.67067e+04 8.07323e+01 1.97831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45084e+04 3.88628e+03 -1.42381e+05 4.87863e+03 2.91717e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.31095e+01 -1.41541e+05 1.02041e+03 1.44244e-06 Step Time 28 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.51358e+02 7.28612e+03 1.67038e+04 8.09259e+01 1.97289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45091e+04 3.82279e+03 -1.42472e+05 4.88839e+03 3.16941e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.31048e+01 -1.41662e+05 8.83959e+02 1.44765e-06 Step Time 29 29.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.94682e+02 7.25688e+03 1.67014e+04 8.06012e+01 1.97890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45079e+04 3.77146e+03 -1.42549e+05 4.83890e+03 3.31368e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.30252e+01 -1.41821e+05 9.74638e+02 1.46968e-06 Step Time 30 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.35187e+02 7.29391e+03 1.66988e+04 8.09170e+01 1.97133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45092e+04 3.71578e+03 -1.42634e+05 4.86255e+03 3.58050e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.30419e+01 -1.41871e+05 7.98121e+02 1.43981e-06 Step Time 31 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.05661e+02 7.25497e+03 1.66964e+04 8.04672e+01 1.97991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45075e+04 3.66507e+03 -1.42711e+05 4.79949e+03 3.72260e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.29461e+01 -1.42023e+05 9.37277e+02 1.44040e-06 Step Time 32 32.00000 Step Time 33 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74398e+02 7.25201e+03 1.66952e+04 8.05626e+01 1.97433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45082e+04 3.64016e+03 -1.42750e+05 4.82001e+03 3.86351e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.29663e+01 -1.42308e+05 8.35133e+02 1.46246e-06 Step Time 34 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.90060e+02 7.24769e+03 1.66877e+04 8.03345e+01 1.97996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45068e+04 3.49623e+03 -1.42979e+05 4.74341e+03 4.47647e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.28405e+01 -1.42448e+05 8.55909e+02 1.49166e-06 Step Time 35 35.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02769e+02 7.24852e+03 1.66864e+04 8.04847e+01 1.97218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45078e+04 3.47103e+03 -1.43022e+05 4.77493e+03 4.65951e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.28703e+01 -1.42780e+05 7.15807e+02 1.45786e-06 Step Time 36 36.00000 Step Time 37 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.36753e+02 7.22818e+03 1.66841e+04 8.02420e+01 1.97625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45068e+04 3.43060e+03 -1.43090e+05 4.73924e+03 4.83370e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.28152e+01 -1.42908e+05 7.74634e+02 1.42979e-06 Step Time 38 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.41885e+02 7.25055e+03 1.66814e+04 8.04494e+01 1.97076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45074e+04 3.38588e+03 -1.43168e+05 4.75321e+03 5.12176e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.28245e+01 -1.42998e+05 6.48892e+02 1.44683e-06 Step Time 39 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.93259e+02 7.22331e+03 1.66791e+04 8.01126e+01 1.97661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45061e+04 3.34588e+03 -1.43237e+05 4.70808e+03 5.29487e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.27587e+01 -1.43124e+05 7.41468e+02 1.43488e-06 Step Time 40 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.22552e+02 7.25946e+03 1.66767e+04 8.04440e+01 1.96902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45072e+04 3.30652e+03 -1.43310e+05 4.73499e+03 5.59662e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.27854e+01 -1.43154e+05 5.75654e+02 1.43279e-06 Step Time 41 41.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.06882e+02 7.22327e+03 1.66743e+04 7.99785e+01 1.97742e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45057e+04 3.26627e+03 -1.43381e+05 4.67623e+03 5.76409e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.27031e+01 -1.43269e+05 7.15182e+02 1.44013e-06 Step Time 42 42.00000 Step Time 43 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69879e+02 7.21963e+03 1.66731e+04 8.00901e+01 1.97186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45062e+04 3.24847e+03 -1.43414e+05 4.69793e+03 5.92310e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.27261e+01 -1.43546e+05 6.18416e+02 1.43477e-06 Step Time 44 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.95650e+02 7.21807e+03 1.66656e+04 7.98367e+01 1.97704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45048e+04 3.12772e+03 -1.43639e+05 4.62800e+03 6.69049e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.26270e+01 -1.43638e+05 6.44847e+02 1.48908e-06 Step Time 45 45.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95907e+02 7.21719e+03 1.66642e+04 8.00052e+01 1.96931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45056e+04 3.10979e+03 -1.43675e+05 4.66059e+03 6.89460e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.26572e+01 -1.43970e+05 5.11352e+02 1.45159e-06 Step Time 46 46.00000 Step Time 47 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.38683e+02 7.19862e+03 1.66620e+04 7.97521e+01 1.97327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45048e+04 3.07680e+03 -1.43739e+05 4.62733e+03 7.09973e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.26112e+01 -1.44074e+05 5.71267e+02 1.45939e-06 Step Time 48 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.33422e+02 7.22014e+03 1.66597e+04 7.99688e+01 1.96778e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45052e+04 3.04500e+03 -1.43804e+05 4.64434e+03 7.40855e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.26261e+01 -1.44146e+05 4.53864e+02 1.44809e-06 Step Time 49 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.98651e+02 7.19550e+03 1.66574e+04 7.96232e+01 1.97351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45042e+04 3.01217e+03 -1.43870e+05 4.60159e+03 7.60853e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.25691e+01 -1.44242e+05 5.46650e+02 1.45682e-06 Step Time 50 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.12200e+02 7.22984e+03 1.66553e+04 7.99666e+01 1.96593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45049e+04 2.98404e+03 -1.43931e+05 4.63091e+03 7.93365e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.25991e+01 -1.44264e+05 3.89276e+02 1.45758e-06 Step Time 51 51.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.18235e+02 7.19734e+03 1.66529e+04 7.94911e+01 1.97420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45035e+04 2.95069e+03 -1.43998e+05 4.57461e+03 8.12381e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.25272e+01 -1.44341e+05 5.27820e+02 1.46972e-06 Step Time 52 52.00000 Step Time 53 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66270e+02 7.19177e+03 1.66519e+04 7.96131e+01 1.96866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45040e+04 2.93779e+03 -1.44026e+05 4.59726e+03 8.29622e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.25513e+01 -1.44623e+05 4.35766e+02 1.44047e-06 Step Time 54 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.12741e+02 7.19341e+03 1.66434e+04 7.93390e+01 1.97341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45024e+04 2.82745e+03 -1.44263e+05 4.52937e+03 9.28501e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24628e+01 -1.44693e+05 4.60949e+02 1.46182e-06 Step Time 55 55.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89874e+02 7.18944e+03 1.66423e+04 7.95169e+01 1.96575e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45032e+04 2.81468e+03 -1.44293e+05 4.56285e+03 9.50630e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24932e+01 -1.45038e+05 3.33542e+02 1.45475e-06 Step Time 56 56.00000 Step Time 57 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.44452e+02 7.17294e+03 1.66400e+04 7.92581e+01 1.96958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45024e+04 2.78679e+03 -1.44355e+05 4.53104e+03 9.74543e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24523e+01 -1.45120e+05 3.93425e+02 1.43352e-06 Step Time 58 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.26308e+02 7.19306e+03 1.66380e+04 7.94831e+01 1.96413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45029e+04 2.76419e+03 -1.44410e+05 4.55025e+03 1.00659e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24709e+01 -1.45184e+05 2.82835e+02 1.46315e-06 Step Time 59 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.09525e+02 7.17128e+03 1.66358e+04 7.91325e+01 1.96976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45018e+04 2.73647e+03 -1.44472e+05 4.50900e+03 1.02938e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24203e+01 -1.45249e+05 3.75006e+02 1.47883e-06 Step Time 60 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.04474e+02 7.20344e+03 1.66338e+04 7.94852e+01 1.96224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45028e+04 2.71647e+03 -1.44524e+05 4.54017e+03 1.06355e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24515e+01 -1.45273e+05 2.24741e+02 1.47125e-06 Step Time 61 61.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.38186e+02 7.17509e+03 1.66315e+04 7.90041e+01 1.97039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45015e+04 2.68819e+03 -1.44587e+05 4.48541e+03 1.08482e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.23858e+01 -1.45308e+05 3.61585e+02 1.45994e-06 Step Time 62 62.00000 Step Time 63 63.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63463e+02 7.16670e+03 1.66306e+04 7.91303e+01 1.96488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45018e+04 2.67885e+03 -1.44611e+05 4.50880e+03 1.10312e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24095e+01 -1.45607e+05 2.73925e+02 1.45358e-06 Step Time 64 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.40284e+02 7.17176e+03 1.66207e+04 7.88445e+01 1.96907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45005e+04 2.57057e+03 -1.44878e+05 4.43962e+03 1.23687e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.23305e+01 -1.45674e+05 2.92071e+02 1.49831e-06 Step Time 65 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84695e+02 7.16364e+03 1.66195e+04 7.90209e+01 1.96146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45011e+04 2.56164e+03 -1.44902e+05 4.47382e+03 1.26036e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.23574e+01 -1.46046e+05 1.70846e+02 1.45577e-06 Step Time 66 66.00000 Step Time 67 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.53636e+02 7.14941e+03 1.66173e+04 7.87554e+01 1.96521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45003e+04 2.53770e+03 -1.44963e+05 4.44291e+03 1.28822e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.23188e+01 -1.46105e+05 2.29963e+02 1.46996e-06 Step Time 68 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.20596e+02 7.16779e+03 1.66155e+04 7.89834e+01 1.95982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45009e+04 2.52187e+03 -1.45008e+05 4.46380e+03 1.32101e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.23391e+01 -1.46167e+05 1.25401e+02 1.46281e-06 Step Time 69 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.25535e+02 7.14927e+03 1.66134e+04 7.86334e+01 1.96535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45001e+04 2.49822e+03 -1.45069e+05 4.42356e+03 1.34689e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22928e+01 -1.46201e+05 2.16154e+02 1.46894e-06 Step Time 70 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.99438e+02 7.17881e+03 1.66116e+04 7.89884e+01 1.95789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45009e+04 2.48436e+03 -1.45112e+05 4.45624e+03 1.38232e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.23252e+01 -1.46232e+05 7.24170e+01 1.47094e-06 Step Time 71 71.00000 Step Time 72 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69587e+02 7.14208e+03 1.66104e+04 7.86456e+01 1.96171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45003e+04 2.47148e+03 -1.45142e+05 4.42889e+03 1.39412e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22939e+01 -1.46466e+05 1.51392e+02 1.42952e-06 Step Time 73 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.63071e+02 7.17812e+03 1.65999e+04 7.88541e+01 1.95472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44998e+04 2.37613e+03 -1.45416e+05 4.41839e+03 1.57038e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22760e+01 -1.46633e+05 -2.14191e+01 1.50374e-06 Step Time 74 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94853e+02 7.12933e+03 1.65986e+04 7.83642e+01 1.95998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44991e+04 2.36162e+03 -1.45451e+05 4.38247e+03 1.58377e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22315e+01 -1.46931e+05 8.78960e+01 1.45968e-06 Step Time 75 75.00000 Step Time 76 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97573e+02 7.14371e+03 1.65964e+04 7.85280e+01 1.95610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44994e+04 2.34416e+03 -1.45508e+05 4.39339e+03 1.62520e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22380e+01 -1.46984e+05 9.57609e+00 1.43563e-06 Step Time 77 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.25449e+02 7.12621e+03 1.65947e+04 7.82416e+01 1.95974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44989e+04 2.32768e+03 -1.45554e+05 4.36585e+03 1.64891e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22081e+01 -1.47061e+05 7.30891e+01 1.44605e-06 Step Time 78 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.39959e+02 7.14893e+03 1.65925e+04 7.85087e+01 1.95451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44993e+04 2.31314e+03 -1.45604e+05 4.38520e+03 1.68993e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22254e+01 -1.47077e+05 -3.11581e+01 1.43733e-06 Step Time 79 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.87804e+02 7.12555e+03 1.65908e+04 7.81147e+01 1.95981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44987e+04 2.29548e+03 -1.45654e+05 4.34829e+03 1.71346e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21858e+01 -1.47153e+05 6.27214e+01 1.42970e-06 Step Time 80 80.00000 Step Time 81 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60706e+02 7.12599e+03 1.65898e+04 7.82554e+01 1.95608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44988e+04 2.28912e+03 -1.45676e+05 4.36342e+03 1.73421e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21986e+01 -1.47297e+05 -3.28451e-01 1.45158e-06 Step Time 82 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.41991e+02 7.12308e+03 1.65843e+04 7.79773e+01 1.95895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44982e+04 2.24385e+03 -1.45818e+05 4.32404e+03 1.82552e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21574e+01 -1.47348e+05 3.14523e+01 1.45867e-06 Step Time 83 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74241e+02 7.12539e+03 1.65831e+04 7.81812e+01 1.95376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44986e+04 2.23763e+03 -1.45842e+05 4.34656e+03 1.85093e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21746e+01 -1.47528e+05 -5.63450e+01 1.45371e-06 Step Time 84 84.00000 Step Time 85 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01319e+02 7.11356e+03 1.65815e+04 7.79686e+01 1.95620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44984e+04 2.22319e+03 -1.45887e+05 4.32556e+03 1.87773e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21523e+01 -1.47592e+05 -1.44374e+01 1.44657e-06 Step Time 86 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94456e+02 7.12714e+03 1.65796e+04 7.81482e+01 1.95236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44985e+04 2.21061e+03 -1.45934e+05 4.33807e+03 1.91721e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21615e+01 -1.47638e+05 -8.95522e+01 1.45949e-06 Step Time 87 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.36864e+02 7.11137e+03 1.65777e+04 7.78580e+01 1.95600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44982e+04 2.19549e+03 -1.45981e+05 4.31046e+03 1.94386e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21338e+01 -1.47699e+05 -2.60741e+01 1.44490e-06 Step Time 88 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.37943e+02 7.13288e+03 1.65759e+04 7.81381e+01 1.95078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44984e+04 2.18496e+03 -1.46023e+05 4.33124e+03 1.98407e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21503e+01 -1.47716e+05 -1.27768e+02 1.45629e-06 Step Time 89 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.07868e+02 7.11204e+03 1.65741e+04 7.77394e+01 1.95611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44979e+04 2.16883e+03 -1.46073e+05 4.29421e+03 2.01000e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21137e+01 -1.47765e+05 -3.39530e+01 1.45944e-06 Step Time 90 90.00000 Step Time 91 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59232e+02 7.11018e+03 1.65733e+04 7.78822e+01 1.95235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44980e+04 2.16414e+03 -1.46092e+05 4.31001e+03 2.03077e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.21267e+01 -1.47928e+05 -9.52610e+01 1.45897e-06 Step Time 92 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.69027e+02 7.10969e+03 1.65666e+04 7.75884e+01 1.95491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44978e+04 2.11566e+03 -1.46262e+05 4.26743e+03 2.15411e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20822e+01 -1.47985e+05 -6.98565e+01 1.45042e-06 Step Time 93 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71443e+02 7.10866e+03 1.65656e+04 7.77914e+01 1.94969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44979e+04 2.11127e+03 -1.46284e+05 4.29076e+03 2.17977e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20996e+01 -1.48192e+05 -1.55174e+02 1.47212e-06 Step Time 94 94.00000 Step Time 95 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.09955e+02 7.09822e+03 1.65638e+04 7.75742e+01 1.95213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44978e+04 2.09786e+03 -1.46330e+05 4.26954e+03 2.21084e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20788e+01 -1.48244e+05 -1.13677e+02 1.46080e-06 Step Time 96 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91763e+02 7.11077e+03 1.65620e+04 7.77604e+01 1.94831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44979e+04 2.08897e+03 -1.46369e+05 4.28347e+03 2.24868e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20886e+01 -1.48289e+05 -1.86076e+02 1.46971e-06 Step Time 97 97.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.51285e+02 7.09701e+03 1.65602e+04 7.74675e+01 1.95197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44976e+04 2.07516e+03 -1.46416e+05 4.25559e+03 2.27864e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20619e+01 -1.48331e+05 -1.22927e+02 1.44932e-06 Step Time 98 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.36819e+02 7.11699e+03 1.65587e+04 7.77529e+01 1.94673e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44980e+04 2.06782e+03 -1.46452e+05 4.27775e+03 2.31823e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20789e+01 -1.48353e+05 -2.22204e+02 1.46694e-06 Step Time 99 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.32801e+02 7.09915e+03 1.65569e+04 7.73529e+01 1.95211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44976e+04 2.05317e+03 -1.46502e+05 4.24032e+03 2.34678e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20445e+01 -1.48374e+05 -1.28818e+02 1.45649e-06 Step Time 100 100.00000 Step Time 101 101.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58166e+02 7.09443e+03 1.65561e+04 7.74924e+01 1.94833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44977e+04 2.04981e+03 -1.46518e+05 4.25686e+03 2.36762e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20568e+01 -1.48561e+05 -1.88160e+02 1.46414e-06 Step Time 102 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.02464e+02 7.09639e+03 1.65472e+04 7.71787e+01 1.95035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.99454e+03 -1.46740e+05 4.20844e+03 2.54781e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20082e+01 -1.48647e+05 -1.74021e+02 1.51776e-06 Step Time 103 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68885e+02 7.09127e+03 1.65462e+04 7.73709e+01 1.94510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44976e+04 1.99170e+03 -1.46758e+05 4.23264e+03 2.57390e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20232e+01 -1.48888e+05 -2.56333e+02 1.44847e-06 Step Time 104 104.00000 Step Time 105 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.20801e+02 7.08243e+03 1.65444e+04 7.71494e+01 1.94752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.97941e+03 -1.46807e+05 4.21111e+03 2.61011e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20034e+01 -1.48927e+05 -2.15596e+02 1.45626e-06 Step Time 106 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89540e+02 7.09367e+03 1.65429e+04 7.73353e+01 1.94373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44974e+04 1.97343e+03 -1.46839e+05 4.22627e+03 2.64682e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20139e+01 -1.48975e+05 -2.85358e+02 1.45642e-06 Step Time 107 107.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.69127e+02 7.08227e+03 1.65411e+04 7.70438e+01 1.94740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44974e+04 1.96100e+03 -1.46887e+05 4.19807e+03 2.68059e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19881e+01 -1.48994e+05 -2.22900e+02 1.44028e-06 Step Time 108 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.36727e+02 7.10040e+03 1.65396e+04 7.73303e+01 1.94215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.95630e+03 -1.46918e+05 4.22151e+03 2.71988e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20054e+01 -1.49027e+05 -3.19540e+02 1.43971e-06 Step Time 109 109.00000 Step Time 110 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64717e+02 7.07742e+03 1.65387e+04 7.70735e+01 1.94475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44974e+04 1.94916e+03 -1.46943e+05 4.20227e+03 2.73554e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19885e+01 -1.49171e+05 -2.65904e+02 1.43990e-06 Step Time 111 111.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.79729e+02 7.10134e+03 1.65316e+04 7.72301e+01 1.93968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.91472e+03 -1.47113e+05 4.20139e+03 2.90196e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19794e+01 -1.49250e+05 -3.71679e+02 1.51195e-06 Step Time 112 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.84943e+02 7.07022e+03 1.65306e+04 7.68679e+01 1.94333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44974e+04 1.90619e+03 -1.47142e+05 4.17545e+03 2.91981e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19560e+01 -1.49437e+05 -2.96175e+02 1.47618e-06 Step Time 113 113.00000 Step Time 114 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77252e+02 7.07908e+03 1.65288e+04 7.69991e+01 1.94051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.89940e+03 -1.47182e+05 4.18411e+03 2.96310e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19599e+01 -1.49478e+05 -3.48995e+02 1.44629e-06 Step Time 115 115.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.08028e+02 7.06819e+03 1.65273e+04 7.67729e+01 1.94298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.89016e+03 -1.47221e+05 4.16390e+03 2.99389e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19433e+01 -1.49526e+05 -3.04749e+02 1.46379e-06 Step Time 116 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03732e+02 7.08231e+03 1.65257e+04 7.69796e+01 1.93918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44976e+04 1.88477e+03 -1.47257e+05 4.17856e+03 3.03739e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19519e+01 -1.49548e+05 -3.76151e+02 1.46817e-06 Step Time 117 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.54041e+02 7.06799e+03 1.65242e+04 7.66711e+01 1.94287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.87470e+03 -1.47299e+05 4.15146e+03 3.06786e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19291e+01 -1.49589e+05 -3.10477e+02 1.42551e-06 Step Time 118 118.00000 Step Time 119 119.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56861e+02 7.06727e+03 1.65234e+04 7.67876e+01 1.94016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44975e+04 1.87240e+03 -1.47315e+05 4.16280e+03 3.09002e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19364e+01 -1.49698e+05 -3.54176e+02 1.47195e-06 Step Time 120 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.94450e+02 7.06535e+03 1.65176e+04 7.65304e+01 1.94160e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44977e+04 1.84381e+03 -1.47461e+05 4.13055e+03 3.22841e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19065e+01 -1.49774e+05 -3.36941e+02 1.48611e-06 Step Time 121 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63596e+02 7.06530e+03 1.65166e+04 7.66961e+01 1.93785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44977e+04 1.84188e+03 -1.47479e+05 4.14732e+03 3.25547e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19161e+01 -1.49912e+05 -3.97842e+02 1.44139e-06 Step Time 122 122.00000 Step Time 123 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.91638e+02 7.05799e+03 1.65150e+04 7.65256e+01 1.93950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44976e+04 1.83368e+03 -1.47518e+05 4.13150e+03 3.29091e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19015e+01 -1.49955e+05 -3.68830e+02 1.45568e-06 Step Time 124 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75809e+02 7.06626e+03 1.65135e+04 7.66624e+01 1.93668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44977e+04 1.82909e+03 -1.47551e+05 4.14134e+03 3.33146e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19074e+01 -1.49994e+05 -4.20217e+02 1.43903e-06 Step Time 125 125.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.19128e+02 7.05668e+03 1.65120e+04 7.64349e+01 1.93920e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44978e+04 1.82048e+03 -1.47592e+05 4.12064e+03 3.36594e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18901e+01 -1.50030e+05 -3.75847e+02 1.46902e-06 Step Time 126 126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03604e+02 7.06988e+03 1.65104e+04 7.66458e+01 1.93536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44978e+04 1.81698e+03 -1.47624e+05 4.13646e+03 3.40797e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18989e+01 -1.50057e+05 -4.46282e+02 1.47411e-06 Step Time 127 127.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.73062e+02 7.05751e+03 1.65089e+04 7.63360e+01 1.93912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44979e+04 1.80767e+03 -1.47666e+05 4.10871e+03 3.44125e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18770e+01 -1.50077e+05 -3.80372e+02 1.46939e-06 Step Time 128 128.00000 Step Time 129 129.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56366e+02 7.05476e+03 1.65082e+04 7.64497e+01 1.93638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44978e+04 1.80617e+03 -1.47681e+05 4.12069e+03 3.46314e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18839e+01 -1.50204e+05 -4.23181e+02 1.42648e-06 Step Time 130 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.19962e+02 7.05413e+03 1.64999e+04 7.61597e+01 1.93724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44984e+04 1.77215e+03 -1.47881e+05 4.08215e+03 3.67252e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18485e+01 -1.50322e+05 -4.16270e+02 1.52742e-06 Step Time 131 131.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62033e+02 7.05115e+03 1.64991e+04 7.63177e+01 1.93343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44982e+04 1.77115e+03 -1.47895e+05 4.09977e+03 3.69963e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18575e+01 -1.50485e+05 -4.75606e+02 1.46459e-06 Step Time 132 132.00000 Step Time 133 133.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.00046e+02 7.04489e+03 1.64975e+04 7.61444e+01 1.93507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44982e+04 1.76355e+03 -1.47939e+05 4.08344e+03 3.74107e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18432e+01 -1.50521e+05 -4.47020e+02 1.45437e-06 Step Time 134 134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74508e+02 7.05221e+03 1.64962e+04 7.62813e+01 1.93225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44982e+04 1.76071e+03 -1.47966e+05 4.09430e+03 3.77964e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18483e+01 -1.50562e+05 -4.96954e+02 1.46254e-06 Step Time 135 135.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.32756e+02 7.04431e+03 1.64946e+04 7.60552e+01 1.93480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44983e+04 1.75290e+03 -1.48009e+05 4.07305e+03 3.81836e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18320e+01 -1.50583e+05 -4.52798e+02 1.44674e-06 Step Time 136 136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.03918e+02 7.05621e+03 1.64932e+04 7.62666e+01 1.93094e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44983e+04 1.75102e+03 -1.48036e+05 4.09001e+03 3.85938e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18414e+01 -1.50617e+05 -5.22011e+02 1.45078e-06 Step Time 137 137.00000 Step Time 138 138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61817e+02 7.04091e+03 1.64925e+04 7.60763e+01 1.93277e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44984e+04 1.74639e+03 -1.48057e+05 4.07562e+03 3.87757e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18305e+01 -1.50714e+05 -4.84317e+02 1.46747e-06 Step Time 139 139.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.32004e+02 7.05627e+03 1.64866e+04 7.61721e+01 1.92883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44986e+04 1.72902e+03 -1.48194e+05 4.07474e+03 4.04315e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18216e+01 -1.50793e+05 -5.59291e+02 1.49556e-06 Step Time 140 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76575e+02 7.03538e+03 1.64858e+04 7.59061e+01 1.93145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44987e+04 1.72338e+03 -1.48219e+05 4.05514e+03 4.06401e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18071e+01 -1.50919e+05 -5.05619e+02 1.45447e-06 Step Time 141 141.00000 Step Time 142 142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67202e+02 7.04114e+03 1.64843e+04 7.59993e+01 1.92932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44986e+04 1.72006e+03 -1.48252e+05 4.06140e+03 4.10869e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18091e+01 -1.50956e+05 -5.43887e+02 1.44889e-06 Step Time 143 143.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92960e+02 7.03363e+03 1.64829e+04 7.58255e+01 1.93105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44989e+04 1.71420e+03 -1.48287e+05 4.04580e+03 4.14389e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17964e+01 -1.50994e+05 -5.12350e+02 1.43478e-06 Step Time 144 144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.83836e+02 7.04291e+03 1.64814e+04 7.59749e+01 1.92819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44989e+04 1.71179e+03 -1.48319e+05 4.05655e+03 4.18894e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.18013e+01 -1.51021e+05 -5.64220e+02 1.45941e-06 Step Time 145 145.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.25198e+02 7.03308e+03 1.64802e+04 7.57386e+01 1.93081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44990e+04 1.70529e+03 -1.48356e+05 4.03574e+03 4.22382e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17859e+01 -1.51053e+05 -5.17122e+02 1.46397e-06 Step Time 146 146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.20260e+02 7.04790e+03 1.64787e+04 7.59691e+01 1.92690e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44989e+04 1.70413e+03 -1.48384e+05 4.05285e+03 4.26972e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17945e+01 -1.51060e+05 -5.88727e+02 1.46634e-06 Step Time 147 147.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.89454e+02 7.03525e+03 1.64774e+04 7.56465e+01 1.93080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44992e+04 1.69669e+03 -1.48424e+05 4.02462e+03 4.30376e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17751e+01 -1.51077e+05 -5.19549e+02 1.45219e-06 Step Time 148 148.00000 Step Time 149 149.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55508e+02 7.03076e+03 1.64766e+04 7.57651e+01 1.92797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44991e+04 1.69627e+03 -1.48436e+05 4.03739e+03 4.32742e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17820e+01 -1.51219e+05 -5.62013e+02 1.45712e-06 Step Time 150 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.48233e+02 7.03460e+03 1.64703e+04 7.55095e+01 1.92938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44999e+04 1.67637e+03 -1.48595e+05 4.00352e+03 4.51446e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17509e+01 -1.51241e+05 -5.43985e+02 1.49774e-06 Step Time 151 151.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64771e+02 7.02919e+03 1.64694e+04 7.56722e+01 1.92543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44996e+04 1.67656e+03 -1.48608e+05 4.02229e+03 4.54342e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17605e+01 -1.51428e+05 -6.03542e+02 1.45000e-06 Step Time 152 152.00000 Step Time 153 153.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.05010e+02 7.02308e+03 1.64681e+04 7.54970e+01 1.92719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44998e+04 1.67099e+03 -1.48647e+05 4.00594e+03 4.58531e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17485e+01 -1.51455e+05 -5.72486e+02 1.44194e-06 Step Time 154 154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81615e+02 7.03110e+03 1.64667e+04 7.56472e+01 1.92430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.44997e+04 1.66989e+03 -1.48672e+05 4.01788e+03 4.62690e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17539e+01 -1.51488e+05 -6.23369e+02 1.44141e-06 Step Time 155 155.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.44427e+02 7.02339e+03 1.64654e+04 7.54137e+01 1.92699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45001e+04 1.66384e+03 -1.48712e+05 3.99623e+03 4.66650e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17384e+01 -1.51500e+05 -5.76391e+02 1.42211e-06 Step Time 156 156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.20025e+02 7.03649e+03 1.64640e+04 7.56421e+01 1.92301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45000e+04 1.66382e+03 -1.48736e+05 4.01466e+03 4.71043e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17471e+01 -1.51521e+05 -6.47323e+02 1.44204e-06 Step Time 157 157.00000 Step Time 158 158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60949e+02 7.01892e+03 1.64633e+04 7.54396e+01 1.92492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45001e+04 1.65986e+03 -1.48756e+05 3.99978e+03 4.72911e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17374e+01 -1.51637e+05 -6.06706e+02 1.46275e-06 Step Time 159 159.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.55858e+02 7.03777e+03 1.64574e+04 7.55553e+01 1.92085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45002e+04 1.64853e+03 -1.48893e+05 4.00009e+03 4.91857e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17299e+01 -1.51681e+05 -6.82906e+02 1.47659e-06 Step Time 160 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78167e+02 7.01381e+03 1.64566e+04 7.52703e+01 1.92359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45003e+04 1.64351e+03 -1.48918e+05 3.97980e+03 4.94008e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17148e+01 -1.51831e+05 -6.25379e+02 1.47697e-06 Step Time 161 161.00000 Step Time 162 162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71692e+02 7.02026e+03 1.64552e+04 7.53736e+01 1.92138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45004e+04 1.64196e+03 -1.48949e+05 3.98695e+03 4.98819e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17170e+01 -1.51859e+05 -6.64296e+02 1.46104e-06 Step Time 163 163.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97807e+02 7.01256e+03 1.64540e+04 7.51934e+01 1.92322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45007e+04 1.63746e+03 -1.48982e+05 3.97108e+03 5.02434e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17055e+01 -1.51895e+05 -6.30269e+02 1.45210e-06 Step Time 164 164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93624e+02 7.02292e+03 1.64526e+04 7.53568e+01 1.92028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45005e+04 1.63688e+03 -1.49010e+05 3.98297e+03 5.07241e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.17101e+01 -1.51909e+05 -6.83501e+02 1.46155e-06 Step Time 165 165.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.36998e+02 7.01293e+03 1.64515e+04 7.51097e+01 1.92304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45010e+04 1.63162e+03 -1.49045e+05 3.96159e+03 5.10835e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16959e+01 -1.51937e+05 -6.33252e+02 1.45949e-06 Step Time 166 166.00000 Step Time 167 167.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54931e+02 7.01126e+03 1.64507e+04 7.52025e+01 1.92095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45008e+04 1.63155e+03 -1.49058e+05 3.97072e+03 5.13269e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16995e+01 -1.52027e+05 -6.65649e+02 1.46404e-06 Step Time 168 168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.72648e+02 7.01125e+03 1.64455e+04 7.49850e+01 1.92178e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45014e+04 1.61962e+03 -1.49187e+05 3.94483e+03 5.30197e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16777e+01 -1.52081e+05 -6.51664e+02 1.48944e-06 Step Time 169 169.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60327e+02 7.00956e+03 1.64447e+04 7.51172e+01 1.91885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45010e+04 1.62006e+03 -1.49201e+05 3.95836e+03 5.33144e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16831e+01 -1.52198e+05 -6.97215e+02 1.46736e-06 Step Time 170 170.00000 Step Time 171 171.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85462e+02 7.00451e+03 1.64434e+04 7.49795e+01 1.92007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45012e+04 1.61628e+03 -1.49235e+05 3.94574e+03 5.37355e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16740e+01 -1.52229e+05 -6.74593e+02 1.44470e-06 Step Time 172 172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70370e+02 7.01035e+03 1.64421e+04 7.50878e+01 1.91784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45011e+04 1.61572e+03 -1.49260e+05 3.95389e+03 5.41740e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16765e+01 -1.52259e+05 -7.13096e+02 1.45525e-06 Step Time 173 173.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.09565e+02 7.00387e+03 1.64409e+04 7.49055e+01 1.91974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45015e+04 1.61150e+03 -1.49296e+05 3.93734e+03 5.45816e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16652e+01 -1.52282e+05 -6.78707e+02 1.45738e-06 Step Time 174 174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.93497e+02 7.01331e+03 1.64396e+04 7.50717e+01 1.91674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45016e+04 1.61179e+03 -1.49320e+05 3.95035e+03 5.50364e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16698e+01 -1.52304e+05 -7.32032e+02 1.43816e-06 Step Time 175 175.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.56729e+02 7.00516e+03 1.64384e+04 7.48253e+01 1.91962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45018e+04 1.60688e+03 -1.49356e+05 3.92809e+03 5.54296e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16554e+01 -1.52311e+05 -6.81019e+02 1.45412e-06 Step Time 176 176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.44553e+02 7.02058e+03 1.64372e+04 7.50794e+01 1.91546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45017e+04 1.60841e+03 -1.49379e+05 3.94805e+03 5.59037e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16638e+01 -1.52314e+05 -7.55857e+02 1.46897e-06 Step Time 177 177.00000 Step Time 178 178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59648e+02 6.99950e+03 1.64365e+04 7.48572e+01 1.91747e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45019e+04 1.60475e+03 -1.49398e+05 3.93253e+03 5.60911e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16544e+01 -1.52457e+05 -7.11131e+02 1.45612e-06 Step Time 179 179.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.90317e+02 7.02268e+03 1.64297e+04 7.49874e+01 1.91302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45023e+04 1.59736e+03 -1.49555e+05 3.93197e+03 5.85169e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16442e+01 -1.52480e+05 -7.93511e+02 1.50685e-06 Step Time 180 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78984e+02 6.99406e+03 1.64290e+04 7.46744e+01 1.91589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45026e+04 1.59256e+03 -1.49579e+05 3.91084e+03 5.87330e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16308e+01 -1.52668e+05 -7.30505e+02 1.46350e-06 Step Time 181 181.00000 Step Time 182 182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79565e+02 7.00178e+03 1.64275e+04 7.47896e+01 1.91359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45024e+04 1.59241e+03 -1.49609e+05 3.91872e+03 5.92670e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16312e+01 -1.52686e+05 -7.71322e+02 1.44874e-06 Step Time 183 183.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01959e+02 6.99332e+03 1.64265e+04 7.45973e+01 1.91557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45029e+04 1.58881e+03 -1.49640e+05 3.90254e+03 5.96255e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16214e+01 -1.52722e+05 -7.33916e+02 1.41743e-06 Step Time 184 184.00000 Step Time 185 185.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54569e+02 6.99340e+03 1.64258e+04 7.46696e+01 1.91398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45026e+04 1.58897e+03 -1.49653e+05 3.90891e+03 5.98866e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16232e+01 -1.52778e+05 -7.59178e+02 1.45462e-06 Step Time 186 186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.23107e+02 6.99159e+03 1.64223e+04 7.44967e+01 1.91466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45033e+04 1.58311e+03 -1.49742e+05 3.89072e+03 6.11585e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16077e+01 -1.52827e+05 -7.45508e+02 1.44968e-06 Step Time 187 187.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58408e+02 6.99224e+03 1.64214e+04 7.46040e+01 1.91244e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45032e+04 1.58372e+03 -1.49756e+05 3.90030e+03 6.14673e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16109e+01 -1.52899e+05 -7.81031e+02 1.47012e-06 Step Time 188 188.00000 Step Time 189 189.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71680e+02 6.98784e+03 1.64204e+04 7.44962e+01 1.91329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45034e+04 1.58134e+03 -1.49785e+05 3.89071e+03 6.18554e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16042e+01 -1.52931e+05 -7.64060e+02 1.45207e-06 Step Time 190 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64865e+02 6.99237e+03 1.64191e+04 7.45733e+01 1.91154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45032e+04 1.58114e+03 -1.49813e+05 3.89587e+03 6.23517e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.16041e+01 -1.52959e+05 -7.94211e+02 1.45613e-06 Step Time 191 191.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85826e+02 6.98660e+03 1.64180e+04 7.44282e+01 1.91289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45037e+04 1.57835e+03 -1.49843e+05 3.88326e+03 6.27442e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15959e+01 -1.52990e+05 -7.68330e+02 1.45992e-06 Step Time 192 192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79453e+02 6.99390e+03 1.64167e+04 7.45509e+01 1.91055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45034e+04 1.57887e+03 -1.49869e+05 3.89210e+03 6.32388e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15975e+01 -1.53009e+05 -8.09534e+02 1.43577e-06 Step Time 193 193.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.13766e+02 6.98644e+03 1.64156e+04 7.43546e+01 1.91263e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45039e+04 1.57547e+03 -1.49901e+05 3.87521e+03 6.36307e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15874e+01 -1.53034e+05 -7.71090e+02 1.45984e-06 Step Time 194 194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.11288e+02 6.99827e+03 1.64143e+04 7.45437e+01 1.90944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45036e+04 1.57700e+03 -1.49925e+05 3.88926e+03 6.41303e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15922e+01 -1.53036e+05 -8.28359e+02 1.46053e-06 Step Time 195 195.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.69700e+02 6.98873e+03 1.64133e+04 7.42761e+01 1.91256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45042e+04 1.57272e+03 -1.49959e+05 3.86624e+03 6.45159e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15792e+01 -1.53047e+05 -7.72102e+02 1.46223e-06 Step Time 196 196.00000 Step Time 197 197.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54367e+02 6.98400e+03 1.64126e+04 7.43765e+01 1.91025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45039e+04 1.57356e+03 -1.49969e+05 3.87674e+03 6.47712e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15827e+01 -1.53169e+05 -8.05816e+02 1.46075e-06 Step Time 198 198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.22141e+02 6.98881e+03 1.64073e+04 7.41573e+01 1.91123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45051e+04 1.56684e+03 -1.50106e+05 3.84925e+03 6.68446e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15592e+01 -1.53173e+05 -7.89218e+02 1.47399e-06 Step Time 199 199.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62595e+02 6.98288e+03 1.64065e+04 7.42945e+01 1.90799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45046e+04 1.56834e+03 -1.50116e+05 3.86476e+03 6.71554e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15650e+01 -1.53335e+05 -8.36830e+02 1.45738e-06 Step Time 200 200.00000 Step Time 201 201.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97611e+02 6.97839e+03 1.64053e+04 7.41477e+01 1.90938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45049e+04 1.56578e+03 -1.50150e+05 3.85133e+03 6.76245e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15564e+01 -1.53355e+05 -8.11059e+02 1.44842e-06 Step Time 202 202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77340e+02 6.98458e+03 1.64041e+04 7.42719e+01 1.90699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45047e+04 1.56688e+03 -1.50172e+05 3.86129e+03 6.80731e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15587e+01 -1.53382e+05 -8.52075e+02 1.43778e-06 Step Time 203 203.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.32451e+02 6.97903e+03 1.64030e+04 7.40781e+01 1.90916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45053e+04 1.56377e+03 -1.50206e+05 3.84343e+03 6.85179e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15473e+01 -1.53388e+05 -8.13277e+02 1.45018e-06 Step Time 204 204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10994e+02 6.98923e+03 1.64018e+04 7.42672e+01 1.90587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45049e+04 1.56583e+03 -1.50226e+05 3.85879e+03 6.89892e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15534e+01 -1.53405e+05 -8.70874e+02 1.46359e-06 Step Time 205 205.00000 Step Time 206 206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59317e+02 6.97466e+03 1.64013e+04 7.41000e+01 1.90741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45052e+04 1.56336e+03 -1.50244e+05 3.84650e+03 6.92000e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15465e+01 -1.53504e+05 -8.37098e+02 1.46535e-06 Step Time 207 207.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.42935e+02 6.99085e+03 1.63963e+04 7.41970e+01 1.90399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45054e+04 1.56279e+03 -1.50356e+05 3.84775e+03 7.11720e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15360e+01 -1.53524e+05 -8.97302e+02 1.50280e-06 Step Time 208 208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74985e+02 6.97083e+03 1.63958e+04 7.39611e+01 1.90623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45058e+04 1.55945e+03 -1.50378e+05 3.83081e+03 7.14147e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15266e+01 -1.53653e+05 -8.49111e+02 1.44086e-06 Step Time 209 209.00000 Step Time 210 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68694e+02 6.97595e+03 1.63945e+04 7.40469e+01 1.90438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45057e+04 1.56028e+03 -1.50403e+05 3.83700e+03 7.19246e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15277e+01 -1.53676e+05 -8.80805e+02 1.43195e-06 Step Time 211 211.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92814e+02 6.97008e+03 1.63935e+04 7.38952e+01 1.90588e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45063e+04 1.55803e+03 -1.50433e+05 3.82371e+03 7.23307e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15197e+01 -1.53702e+05 -8.52156e+02 1.44925e-06 Step Time 212 212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.88102e+02 6.97835e+03 1.63922e+04 7.40314e+01 1.90339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45059e+04 1.55961e+03 -1.50456e+05 3.83386e+03 7.28416e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15215e+01 -1.53714e+05 -8.95912e+02 1.45177e-06 Step Time 213 213.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.28340e+02 6.97077e+03 1.63913e+04 7.38256e+01 1.90569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45065e+04 1.55669e+03 -1.50488e+05 3.81590e+03 7.32452e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15112e+01 -1.53733e+05 -8.53702e+02 1.42868e-06 Step Time 214 214.00000 Step Time 215 215.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54051e+02 6.96853e+03 1.63907e+04 7.39039e+01 1.90391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45062e+04 1.55761e+03 -1.50498e+05 3.82368e+03 7.35035e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.15140e+01 -1.53813e+05 -8.80263e+02 1.44228e-06 Step Time 216 216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.61224e+02 6.96950e+03 1.63858e+04 7.37104e+01 1.90440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45073e+04 1.55434e+03 -1.50621e+05 3.80116e+03 7.55295e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14928e+01 -1.53859e+05 -8.68462e+02 1.45604e-06 Step Time 217 217.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58664e+02 6.96686e+03 1.63850e+04 7.38194e+01 1.90191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45069e+04 1.55583e+03 -1.50632e+05 3.81269e+03 7.58404e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14970e+01 -1.53965e+05 -9.05861e+02 1.45122e-06 Step Time 218 218.00000 Step Time 219 219.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82353e+02 6.96306e+03 1.63839e+04 7.37037e+01 1.90290e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45072e+04 1.55429e+03 -1.50663e+05 3.80200e+03 7.63186e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14894e+01 -1.53989e+05 -8.86682e+02 1.42796e-06 Step Time 220 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67475e+02 6.96757e+03 1.63828e+04 7.37931e+01 1.90100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45071e+04 1.55553e+03 -1.50685e+05 3.80910e+03 7.67781e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14907e+01 -1.54015e+05 -9.18399e+02 1.44821e-06 Step Time 221 221.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.04534e+02 6.96278e+03 1.63818e+04 7.36414e+01 1.90258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45076e+04 1.55352e+03 -1.50716e+05 3.79506e+03 7.72366e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14820e+01 -1.54031e+05 -8.89218e+02 1.44233e-06 Step Time 222 222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.87974e+02 6.97021e+03 1.63806e+04 7.37803e+01 1.90001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45073e+04 1.55551e+03 -1.50736e+05 3.80625e+03 7.77147e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14850e+01 -1.54050e+05 -9.33518e+02 1.45399e-06 Step Time 223 223.00000 Step Time 224 224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57611e+02 6.96022e+03 1.63801e+04 7.36552e+01 1.90116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45076e+04 1.55386e+03 -1.50753e+05 3.79669e+03 7.79350e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14797e+01 -1.54118e+05 -9.08634e+02 1.42133e-06 Step Time 225 225.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.07805e+02 6.97003e+03 1.63751e+04 7.36958e+01 1.89816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45078e+04 1.55506e+03 -1.50868e+05 3.79497e+03 8.00786e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14682e+01 -1.54181e+05 -9.57062e+02 1.44403e-06 Step Time 226 226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67847e+02 6.95631e+03 1.63746e+04 7.35195e+01 1.89985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45082e+04 1.55280e+03 -1.50887e+05 3.78180e+03 8.03323e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14610e+01 -1.54270e+05 -9.21314e+02 1.45315e-06 Step Time 227 227.00000 Step Time 228 228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62354e+02 6.95990e+03 1.63733e+04 7.35796e+01 1.89836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45082e+04 1.55389e+03 -1.50914e+05 3.78596e+03 8.08613e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14602e+01 -1.54295e+05 -9.46064e+02 1.43938e-06 Step Time 229 229.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79345e+02 6.95519e+03 1.63724e+04 7.34605e+01 1.89944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45086e+04 1.55254e+03 -1.50940e+05 3.77545e+03 8.12760e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14529e+01 -1.54322e+05 -9.24537e+02 1.46174e-06 Step Time 230 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74171e+02 6.96109e+03 1.63713e+04 7.35579e+01 1.89746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45084e+04 1.55421e+03 -1.50964e+05 3.78268e+03 8.17992e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14540e+01 -1.54339e+05 -9.58474e+02 1.45132e-06 Step Time 231 231.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.02102e+02 6.95498e+03 1.63703e+04 7.33966e+01 1.89916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45089e+04 1.55234e+03 -1.50992e+05 3.76855e+03 8.22156e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14452e+01 -1.54361e+05 -9.26566e+02 1.46996e-06 Step Time 232 232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99966e+02 6.96455e+03 1.63691e+04 7.35479e+01 1.89647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45086e+04 1.55484e+03 -1.51014e+05 3.78014e+03 8.27408e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14483e+01 -1.54365e+05 -9.73849e+02 1.41557e-06 Step Time 233 233.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.47686e+02 6.95676e+03 1.63682e+04 7.33282e+01 1.89903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45093e+04 1.55219e+03 -1.51045e+05 3.76092e+03 8.31521e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14372e+01 -1.54377e+05 -9.27066e+02 1.43324e-06 Step Time 234 234.00000 Step Time 235 235.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53869e+02 6.95291e+03 1.63676e+04 7.34098e+01 1.89709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45089e+04 1.55350e+03 -1.51054e+05 3.76963e+03 8.34187e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14393e+01 -1.54475e+05 -9.55087e+02 1.45024e-06 Step Time 236 236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.90600e+02 6.95661e+03 1.63629e+04 7.32207e+01 1.89779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45100e+04 1.55276e+03 -1.51175e+05 3.74656e+03 8.55669e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14209e+01 -1.54485e+05 -9.40307e+02 1.47300e-06 Step Time 237 237.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60470e+02 6.95176e+03 1.63621e+04 7.33346e+01 1.89506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45094e+04 1.55474e+03 -1.51185e+05 3.75944e+03 8.58881e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14232e+01 -1.54618e+05 -9.80056e+02 1.45494e-06 Step Time 238 238.00000 Step Time 239 239.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.89322e+02 6.94809e+03 1.63611e+04 7.32126e+01 1.89620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45100e+04 1.55366e+03 -1.51216e+05 3.74815e+03 8.63823e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14153e+01 -1.54636e+05 -9.58354e+02 1.46125e-06 Step Time 240 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72372e+02 6.95307e+03 1.63601e+04 7.33134e+01 1.89417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45096e+04 1.55560e+03 -1.51236e+05 3.75638e+03 8.68508e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14165e+01 -1.54660e+05 -9.92521e+02 1.45060e-06 Step Time 241 241.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.17876e+02 6.94853e+03 1.63591e+04 7.31513e+01 1.89595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45103e+04 1.55398e+03 -1.51267e+05 3.74139e+03 8.73215e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14076e+01 -1.54667e+05 -9.59911e+02 1.43766e-06 Step Time 242 242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.99636e+02 6.95678e+03 1.63580e+04 7.33059e+01 1.89316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45099e+04 1.55677e+03 -1.51285e+05 3.75416e+03 8.78117e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14103e+01 -1.54683e+05 -1.00801e+03 1.46198e-06 Step Time 243 243.00000 Step Time 244 244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58072e+02 6.94488e+03 1.63575e+04 7.31690e+01 1.89444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45103e+04 1.55515e+03 -1.51301e+05 3.74382e+03 8.80358e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.14046e+01 -1.54764e+05 -9.79763e+02 1.45834e-06 Step Time 245 245.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.25774e+02 6.95792e+03 1.63530e+04 7.32408e+01 1.89142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45104e+04 1.55896e+03 -1.51404e+05 3.74453e+03 9.01067e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13946e+01 -1.54789e+05 -1.02983e+03 1.48779e-06 Step Time 246 246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71107e+02 6.94155e+03 1.63525e+04 7.30471e+01 1.89330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45109e+04 1.55667e+03 -1.51423e+05 3.73026e+03 9.03639e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13872e+01 -1.54895e+05 -9.89316e+02 1.47635e-06 Step Time 247 247.00000 Step Time 248 248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65426e+02 6.94570e+03 1.63514e+04 7.31165e+01 1.89170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45108e+04 1.55844e+03 -1.51447e+05 3.73536e+03 9.08941e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13862e+01 -1.54916e+05 -1.01590e+03 1.46690e-06 Step Time 249 249.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.85904e+02 6.94087e+03 1.63505e+04 7.29891e+01 1.89296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45114e+04 1.55740e+03 -1.51473e+05 3.72412e+03 9.13215e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13787e+01 -1.54939e+05 -9.91601e+02 1.46121e-06 Step Time 250 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81205e+02 6.94759e+03 1.63494e+04 7.30993e+01 1.89081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45110e+04 1.55980e+03 -1.51495e+05 3.73262e+03 9.18513e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13801e+01 -1.54951e+05 -1.02842e+03 1.46104e-06 Step Time 251 251.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.15333e+02 6.94130e+03 1.63486e+04 7.29259e+01 1.89274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45116e+04 1.55815e+03 -1.51523e+05 3.71740e+03 9.22764e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13712e+01 -1.54967e+05 -9.92591e+02 1.48454e-06 Step Time 252 252.00000 Step Time 253 253.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53677e+02 6.93949e+03 1.63479e+04 7.29900e+01 1.89121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45113e+04 1.55947e+03 -1.51532e+05 3.72391e+03 9.25436e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13724e+01 -1.55034e+05 -1.01507e+03 1.45907e-06 Step Time 254 254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.42647e+02 6.93999e+03 1.63435e+04 7.28222e+01 1.89150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45125e+04 1.56082e+03 -1.51645e+05 3.70450e+03 9.46798e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13532e+01 -1.55081e+05 -1.00449e+03 1.47361e-06 Step Time 255 255.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57288e+02 6.93781e+03 1.63428e+04 7.29144e+01 1.88937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45121e+04 1.56272e+03 -1.51655e+05 3.71418e+03 9.49993e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13554e+01 -1.55169e+05 -1.03635e+03 1.46111e-06 Step Time 256 256.00000 Step Time 257 257.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77465e+02 6.93462e+03 1.63418e+04 7.28157e+01 1.89018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45124e+04 1.56234e+03 -1.51684e+05 3.70507e+03 9.55011e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13489e+01 -1.55191e+05 -1.01988e+03 1.44787e-06 Step Time 258 258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64393e+02 6.93826e+03 1.63408e+04 7.28890e+01 1.88855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45121e+04 1.56429e+03 -1.51704e+05 3.71101e+03 9.59739e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13488e+01 -1.55215e+05 -1.04680e+03 1.44738e-06 Step Time 259 259.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.95951e+02 6.93433e+03 1.63399e+04 7.27601e+01 1.88986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45127e+04 1.56347e+03 -1.51733e+05 3.69904e+03 9.64554e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13409e+01 -1.55229e+05 -1.02178e+03 1.43307e-06 Step Time 260 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81051e+02 6.94038e+03 1.63389e+04 7.28745e+01 1.88765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45123e+04 1.56609e+03 -1.51751e+05 3.70847e+03 9.69466e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13424e+01 -1.55247e+05 -1.05945e+03 1.42099e-06 Step Time 261 261.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.31963e+02 6.93549e+03 1.63380e+04 7.27005e+01 1.88968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45131e+04 1.56464e+03 -1.51781e+05 3.69240e+03 9.74100e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13323e+01 -1.55248e+05 -1.02240e+03 1.43909e-06 Step Time 262 262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.18306e+02 6.94562e+03 1.63368e+04 7.28748e+01 1.88663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45125e+04 1.56823e+03 -1.51798e+05 3.70687e+03 9.79198e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13358e+01 -1.55254e+05 -1.07577e+03 1.43390e-06 Step Time 263 263.00000 Step Time 264 264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57922e+02 6.93077e+03 1.63365e+04 7.27209e+01 1.88807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45128e+04 1.56650e+03 -1.51814e+05 3.69562e+03 9.81412e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13290e+01 -1.55358e+05 -1.04315e+03 1.43529e-06 Step Time 265 265.00000 Step Time 266 266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69240e+02 6.93482e+03 1.63340e+04 7.27561e+01 1.88639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45129e+04 1.56945e+03 -1.51868e+05 3.69629e+03 9.93075e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13238e+01 -1.55397e+05 -1.06881e+03 1.47291e-06 Step Time 267 267.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64351e+02 6.92870e+03 1.63334e+04 7.26528e+01 1.88737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45134e+04 1.56870e+03 -1.51887e+05 3.68776e+03 9.96141e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13175e+01 -1.55436e+05 -1.04845e+03 1.45258e-06 Step Time 268 268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82906e+02 6.93600e+03 1.63317e+04 7.27305e+01 1.88547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45132e+04 1.57169e+03 -1.51923e+05 3.69259e+03 1.00447e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13163e+01 -1.55442e+05 -1.08063e+03 1.44035e-06 Step Time 269 269.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78585e+02 6.92759e+03 1.63311e+04 7.25870e+01 1.88695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45137e+04 1.57046e+03 -1.51944e+05 3.68086e+03 1.00781e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13084e+01 -1.55488e+05 -1.05086e+03 1.45567e-06 Step Time 270 270.00000 Step Time 271 271.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55131e+02 6.92877e+03 1.63303e+04 7.26402e+01 1.88570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45136e+04 1.57200e+03 -1.51959e+05 3.68533e+03 1.01133e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13079e+01 -1.55521e+05 -1.07045e+03 1.46988e-06 Step Time 272 272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92592e+02 6.92688e+03 1.63289e+04 7.25334e+01 1.88650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45141e+04 1.57225e+03 -1.51998e+05 3.67480e+03 1.01874e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13006e+01 -1.55536e+05 -1.05409e+03 1.43938e-06 Step Time 273 273.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61138e+02 6.92905e+03 1.63281e+04 7.26135e+01 1.88478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45138e+04 1.57432e+03 -1.52013e+05 3.68177e+03 1.02268e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13003e+01 -1.55573e+05 -1.08173e+03 1.42552e-06 Step Time 274 274.00000 Step Time 275 275.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60522e+02 6.92478e+03 1.63276e+04 7.25358e+01 1.88546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45142e+04 1.57399e+03 -1.52030e+05 3.67511e+03 1.02578e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12959e+01 -1.55603e+05 -1.06720e+03 1.44308e-06 Step Time 276 276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68233e+02 6.92913e+03 1.63258e+04 7.25834e+01 1.88393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45141e+04 1.57671e+03 -1.52068e+05 3.67771e+03 1.03423e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12917e+01 -1.55626e+05 -1.09182e+03 1.45372e-06 Step Time 277 277.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68936e+02 6.92331e+03 1.63252e+04 7.24761e+01 1.88496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45146e+04 1.57605e+03 -1.52088e+05 3.66867e+03 1.03763e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12859e+01 -1.55661e+05 -1.07045e+03 1.45751e-06 Step Time 278 278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82519e+02 6.93059e+03 1.63238e+04 7.25630e+01 1.88307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45143e+04 1.57909e+03 -1.52117e+05 3.67465e+03 1.04469e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12841e+01 -1.55664e+05 -1.10309e+03 1.45120e-06 Step Time 279 279.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.86910e+02 6.92276e+03 1.63231e+04 7.24148e+01 1.88464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45148e+04 1.57794e+03 -1.52139e+05 3.66225e+03 1.04831e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12771e+01 -1.55702e+05 -1.07186e+03 1.46648e-06 Step Time 280 280.00000 Step Time 281 281.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54364e+02 6.92320e+03 1.63224e+04 7.24711e+01 1.88334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45146e+04 1.57954e+03 -1.52152e+05 3.66728e+03 1.05152e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12771e+01 -1.55742e+05 -1.09187e+03 1.47845e-06 Step Time 282 282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.04188e+02 6.92220e+03 1.63206e+04 7.23558e+01 1.88412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45153e+04 1.58041e+03 -1.52201e+05 3.65551e+03 1.06100e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12667e+01 -1.55755e+05 -1.07576e+03 1.45863e-06 Step Time 283 283.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59913e+02 6.92325e+03 1.63199e+04 7.24384e+01 1.88232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45149e+04 1.58256e+03 -1.52213e+05 3.66312e+03 1.06469e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12676e+01 -1.55803e+05 -1.10417e+03 1.43675e-06 Step Time 284 284.00000 Step Time 285 285.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64082e+02 6.91927e+03 1.63192e+04 7.23575e+01 1.88304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45152e+04 1.58237e+03 -1.52233e+05 3.65601e+03 1.06825e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12622e+01 -1.55830e+05 -1.08909e+03 1.44179e-06 Step Time 286 286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67099e+02 6.92362e+03 1.63179e+04 7.24145e+01 1.88154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45152e+04 1.58499e+03 -1.52261e+05 3.65982e+03 1.07499e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12599e+01 -1.55847e+05 -1.11354e+03 1.45087e-06 Step Time 287 287.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74956e+02 6.91824e+03 1.63172e+04 7.23029e+01 1.88264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45157e+04 1.58446e+03 -1.52283e+05 3.65021e+03 1.07877e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12542e+01 -1.55876e+05 -1.09126e+03 1.43933e-06 Step Time 288 288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82129e+02 6.92529e+03 1.63160e+04 7.23991e+01 1.88070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45154e+04 1.58755e+03 -1.52307e+05 3.65719e+03 1.08496e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12528e+01 -1.55879e+05 -1.12467e+03 1.44749e-06 Step Time 289 289.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.97377e+02 6.91820e+03 1.63153e+04 7.22455e+01 1.88239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45160e+04 1.58650e+03 -1.52331e+05 3.64409e+03 1.08889e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12449e+01 -1.55909e+05 -1.09199e+03 1.45546e-06 Step Time 290 290.00000 Step Time 291 291.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53794e+02 6.91768e+03 1.63146e+04 7.23038e+01 1.88104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45158e+04 1.58812e+03 -1.52342e+05 3.64960e+03 1.09185e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12458e+01 -1.55958e+05 -1.11251e+03 1.44367e-06 Step Time 292 292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.18593e+02 6.91771e+03 1.63123e+04 7.21790e+01 1.88170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45165e+04 1.58997e+03 -1.52405e+05 3.63608e+03 1.10469e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12323e+01 -1.55971e+05 -1.09725e+03 1.46130e-06 Step Time 293 293.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58716e+02 6.91743e+03 1.63116e+04 7.22645e+01 1.87981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45161e+04 1.59218e+03 -1.52417e+05 3.64441e+03 1.10816e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12336e+01 -1.56034e+05 -1.12647e+03 1.44507e-06 Step Time 294 294.00000 Step Time 295 295.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68817e+02 6.91385e+03 1.63108e+04 7.21792e+01 1.88056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45164e+04 1.59219e+03 -1.52439e+05 3.63675e+03 1.11231e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12270e+01 -1.56058e+05 -1.11081e+03 1.46584e-06 Step Time 296 296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65962e+02 6.91793e+03 1.63097e+04 7.22432e+01 1.87906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45163e+04 1.59477e+03 -1.52461e+05 3.64148e+03 1.11799e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12264e+01 -1.56074e+05 -1.13559e+03 1.48451e-06 Step Time 297 297.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82646e+02 6.91321e+03 1.63090e+04 7.21284e+01 1.88024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45167e+04 1.59441e+03 -1.52484e+05 3.63123e+03 1.12223e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12189e+01 -1.56096e+05 -1.11231e+03 1.43955e-06 Step Time 298 298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81785e+02 6.91984e+03 1.63079e+04 7.22315e+01 1.87822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45165e+04 1.59754e+03 -1.52505e+05 3.63914e+03 1.12780e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12193e+01 -1.56102e+05 -1.14677e+03 1.43975e-06 Step Time 299 299.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.10399e+02 6.91374e+03 1.63072e+04 7.20733e+01 1.88003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45172e+04 1.59661e+03 -1.52530e+05 3.62522e+03 1.13206e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12101e+01 -1.56120e+05 -1.11259e+03 1.42434e-06 Step Time 300 300.00000 Step Time 301 301.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53473e+02 6.91203e+03 1.63066e+04 7.21329e+01 1.87860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45169e+04 1.59827e+03 -1.52539e+05 3.63127e+03 1.13484e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12110e+01 -1.56181e+05 -1.13360e+03 1.46846e-06 Step Time 302 302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.36416e+02 6.91306e+03 1.63031e+04 7.19896e+01 1.87904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45178e+04 1.60203e+03 -1.52630e+05 3.61492e+03 1.15386e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11932e+01 -1.56204e+05 -1.12052e+03 1.46791e-06 Step Time 303 303.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57581e+02 6.91106e+03 1.63024e+04 7.20744e+01 1.87703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45174e+04 1.60428e+03 -1.52639e+05 3.62392e+03 1.15717e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11946e+01 -1.56286e+05 -1.15053e+03 1.45594e-06 Step Time 304 304.00000 Step Time 305 305.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74966e+02 6.90801e+03 1.63015e+04 7.19866e+01 1.87781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45180e+04 1.60458e+03 -1.52665e+05 3.61567e+03 1.16207e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11873e+01 -1.56305e+05 -1.13437e+03 1.45022e-06 Step Time 306 306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64852e+02 6.91166e+03 1.63006e+04 7.20557e+01 1.87626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45175e+04 1.60714e+03 -1.52683e+05 3.62120e+03 1.16704e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11871e+01 -1.56324e+05 -1.15968e+03 1.46373e-06 Step Time 307 307.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.92370e+02 6.90780e+03 1.62997e+04 7.19373e+01 1.87753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45182e+04 1.60700e+03 -1.52709e+05 3.61028e+03 1.17180e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11790e+01 -1.56338e+05 -1.13545e+03 1.46428e-06 Step Time 308 308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.81544e+02 6.91380e+03 1.62988e+04 7.20444e+01 1.87542e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45179e+04 1.61018e+03 -1.52727e+05 3.61906e+03 1.17691e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11797e+01 -1.56351e+05 -1.17103e+03 1.45557e-06 Step Time 309 309.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.26539e+02 6.90903e+03 1.62980e+04 7.18848e+01 1.87737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45187e+04 1.60942e+03 -1.52754e+05 3.60428e+03 1.18154e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11701e+01 -1.56353e+05 -1.13540e+03 1.46284e-06 Step Time 310 310.00000 Step Time 311 311.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53457e+02 6.90581e+03 1.62974e+04 7.19419e+01 1.87585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. -3.45183e+04 1.61109e+03 -1.52762e+05 3.61089e+03 1.18417e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11710e+01 -1.56430e+05 -1.15685e+03 1.46035e-06 Steepest Descents converged to Fmax < 1000 in 312 steps Potential Energy = -1.5643031e+05 Maximum force = 7.8129852e+02 on atom 5890 Norm of force = 2.9509749e+01 Finished mdrun on rank 0 Thu Mar 30 16:19:56 2023