:-) 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/7832817/minim Process ID: 4880 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 = 2143268575 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: 43667 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 5920 ++++ 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 9 11:25:29 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 8.79044e+03 5.27182e+04 1.69326e+04 2.00328e+02 6.25804e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43852e+04 5.04099e+04 -2.57681e+05 8.92985e+04 0.00000e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.43195e+02 5.18550e+04 3.04497e+04 2.14363e-06 Step Time 1 1.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.63829e+03 5.24810e+04 1.69305e+04 2.01428e+02 6.25387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43832e+04 5.02258e+04 -2.57744e+05 8.87140e+04 4.13544e-03 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.00617e+02 4.95844e+04 3.03196e+04 1.42672e-06 Step Time 2 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.61333e+03 5.22108e+04 1.69279e+04 2.02071e+02 6.24775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43791e+04 4.99931e+04 -2.57834e+05 8.78556e+04 2.09974e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.46449e+02 4.70422e+04 3.01114e+04 1.41628e-06 Step Time 3 3.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.89356e+03 5.18727e+04 1.69241e+04 2.00313e+02 6.23726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43718e+04 4.96680e+04 -2.57976e+05 8.64047e+04 6.27540e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.74126e+02 4.39707e+04 2.97449e+04 1.48246e-06 Step Time 4 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.74661e+03 5.12343e+04 1.69175e+04 1.85585e+02 6.21007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43495e+04 4.89931e+04 -2.58287e+05 8.26885e+04 1.69806e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 2.52843e+02 3.82912e+04 2.88461e+04 1.66052e-06 Step Time 5 5.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.87550e+03 5.00175e+04 1.69120e+04 1.72558e+02 6.15320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.43029e+04 4.79505e+04 -2.58606e+05 7.63711e+04 1.27446e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.81463e+02 2.93308e+04 2.76568e+04 1.78217e-06 Step Time 6 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.58667e+03 4.95991e+04 1.69139e+04 1.73492e+02 6.11483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42815e+04 4.74163e+04 -2.58718e+05 7.35812e+04 1.41993e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.74175e+02 2.51231e+04 2.71513e+04 1.57667e-06 Step Time 7 7.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.86412e+03 4.86374e+04 1.69145e+04 1.64956e+02 6.06057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42520e+04 4.66692e+04 -2.58730e+05 6.96024e+04 8.46541e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.62701e+02 1.95977e+04 2.66242e+04 1.68555e-06 Step Time 8 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.52284e+03 4.82828e+04 1.69177e+04 1.66871e+02 6.01692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42285e+04 4.61540e+04 -2.58759e+05 6.72679e+04 1.05832e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.62841e+02 1.59616e+04 2.61757e+04 1.58255e-06 Step Time 9 9.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.18126e+03 4.73549e+04 1.69176e+04 1.61873e+02 5.96482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.42038e+04 4.54960e+04 -2.58647e+05 6.42045e+04 8.57708e-02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.53127e+02 1.19906e+04 2.58125e+04 1.65106e-06 Step Time 10 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.64977e+03 4.70969e+04 1.69223e+04 1.69693e+02 5.91963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41791e+04 4.50006e+04 -2.58648e+05 6.22814e+04 1.17455e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.56866e+02 8.72822e+03 2.53709e+04 1.57940e-06 Step Time 11 11.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.95769e+03 4.61801e+04 1.69215e+04 1.59362e+02 5.87164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41588e+04 4.44181e+04 -2.58472e+05 5.98188e+04 1.35302e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.46711e+02 6.16109e+03 2.51084e+04 1.67935e-06 Step Time 12 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.20772e+03 4.60592e+04 1.69272e+04 1.65014e+02 5.82420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41342e+04 4.39339e+04 -2.58484e+05 5.81747e+04 1.80871e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.54387e+02 3.09706e+03 2.46310e+04 1.57854e-06 Step Time 13 13.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.80403e+03 4.51718e+04 1.69256e+04 1.57273e+02 5.78187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.41175e+04 4.34098e+04 -2.58263e+05 5.61483e+04 2.35400e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.41498e+02 2.39544e+03 2.44416e+04 1.66894e-06 Step Time 14 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.58153e+03 4.52284e+04 1.69306e+04 2.12873e+02 5.73043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40950e+04 4.29715e+04 -2.58318e+05 5.47868e+04 2.93180e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.54778e+02 -6.25405e+02 2.39392e+04 1.56976e-06 Step Time 15 15.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.63618e+03 4.46559e+04 1.69576e+04 2.34226e+02 5.71325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40861e+04 4.28011e+04 -2.58106e+05 5.35551e+04 3.54663e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.41236e+02 -3.32467e+03 2.40142e+04 4.88692e-06 Step Time 16 16.00000 Step Time 17 17.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.80187e+03 4.40977e+04 1.69611e+04 8.28463e+02 5.69004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40680e+04 4.20840e+04 -2.58084e+05 5.20401e+04 4.46297e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.32002e+02 -6.37984e+03 2.35941e+04 1.76748e-05 Step Time 18 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.98651e+03 4.33714e+04 1.69461e+04 1.72249e+02 5.65158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40428e+04 4.12990e+04 -2.57914e+05 5.03858e+04 5.73687e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.66137e+02 -8.89150e+03 2.32808e+04 1.75207e-06 Step Time 19 19.00000 Step Time 20 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.43894e+03 4.29016e+04 1.69478e+04 2.99058e+02 5.59620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40225e+04 4.15073e+04 -2.57924e+05 4.93575e+04 6.52414e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.39487e+02 -1.17132e+04 2.31956e+04 1.56919e-06 Step Time 21 21.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.44906e+03 4.22658e+04 1.69377e+04 1.52434e+02 5.55269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.40289e+04 4.04179e+04 -2.57813e+05 4.85101e+04 7.56478e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.40737e+02 -1.33571e+04 2.29595e+04 1.56376e-06 Step Time 22 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.53791e+03 4.24513e+04 1.69433e+04 1.50866e+02 5.49342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39968e+04 4.03871e+04 -2.57861e+05 4.72527e+04 8.90403e-01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.32499e+02 -1.35140e+04 2.24216e+04 1.60582e-06 Step Time 23 23.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.62192e+03 4.13705e+04 1.69403e+04 1.59297e+02 5.46968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39976e+04 3.95980e+04 -2.57680e+05 4.64655e+04 1.01321e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.28387e+02 -1.59281e+04 2.24735e+04 1.68930e-06 Step Time 24 24.00000 Step Time 25 25.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42499e+03 4.11716e+04 1.69486e+04 3.72365e+02 5.44085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39816e+04 3.93937e+04 -2.57725e+05 4.58778e+04 1.09345e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.29143e+02 -1.99835e+04 2.23145e+04 1.50048e-06 Step Time 26 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.19144e+03 4.03260e+04 1.69491e+04 1.57090e+02 5.38498e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39529e+04 3.87901e+04 -2.57586e+05 4.44210e+04 1.33268e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.25287e+02 -2.12868e+04 2.19622e+04 2.27807e-06 Step Time 27 27.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.82403e+03 4.03784e+04 1.69561e+04 4.47056e+02 5.34312e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39336e+04 3.85807e+04 -2.57671e+05 4.34950e+04 1.50082e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.28689e+02 -2.15831e+04 2.15480e+04 1.73217e-06 Step Time 28 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.11863e+03 3.95206e+04 1.69548e+04 1.60818e+02 5.32269e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39362e+04 3.80042e+04 -2.57523e+05 4.29281e+04 1.63656e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.26021e+02 -2.34491e+04 2.15653e+04 2.47168e-06 Step Time 29 29.00000 Step Time 30 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28524e+03 3.93124e+04 1.69591e+04 3.78468e+02 5.29772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.39208e+04 3.77363e+04 -2.57580e+05 4.24620e+04 1.74081e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.24065e+02 -2.71023e+04 2.14017e+04 1.53090e-06 Step Time 31 31.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.95088e+03 3.85417e+04 1.69634e+04 1.59221e+02 5.23605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38937e+04 3.71177e+04 -2.57481e+05 4.10533e+04 2.08279e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.20211e+02 -2.84429e+04 2.10741e+04 1.69405e-06 Step Time 32 32.00000 Step Time 33 33.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00605e+03 3.82766e+04 1.69630e+04 2.07243e+02 5.21436e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38864e+04 3.69018e+04 -2.57531e+05 4.06581e+04 2.18819e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.22122e+02 -3.12931e+04 2.09635e+04 1.43390e-06 Step Time 34 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62738e+03 3.73851e+04 1.69630e+04 1.85530e+02 5.14720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38689e+04 3.59706e+04 -2.57492e+05 3.92779e+04 2.63263e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.25354e+02 -3.39388e+04 2.05618e+04 2.00426e-06 Step Time 35 35.00000 Step Time 36 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95246e+03 3.71779e+04 1.69645e+04 2.46726e+02 5.12197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38552e+04 3.57492e+04 -2.57543e+05 3.88222e+04 2.78408e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.19140e+02 -3.55305e+04 2.03856e+04 1.48985e-06 Step Time 37 37.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46333e+03 3.66468e+04 1.69621e+04 1.44699e+02 5.08812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38410e+04 3.53024e+04 -2.57513e+05 3.80864e+04 3.05705e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12302e+02 -3.68628e+04 2.01828e+04 1.55160e-06 Step Time 38 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47663e+03 3.65108e+04 1.69686e+04 1.57898e+02 5.05650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38272e+04 3.50322e+04 -2.57594e+05 3.75263e+04 3.27780e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.13079e+02 -3.79220e+04 1.99204e+04 1.56086e-06 Step Time 39 39.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.29597e+03 3.59758e+04 1.69675e+04 1.43304e+02 5.02942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38227e+04 3.46305e+04 -2.57540e+05 3.70000e+04 3.51564e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.11223e+02 -3.85600e+04 1.98220e+04 1.58125e-06 Step Time 40 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.01249e+03 3.59744e+04 1.69744e+04 1.50512e+02 5.00028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38083e+04 3.44114e+04 -2.57654e+05 3.65087e+04 3.73107e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.12133e+02 -3.96977e+04 1.95364e+04 1.51126e-06 Step Time 41 41.00000 Step Time 42 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.71617e+03 3.54442e+04 1.69713e+04 1.41602e+02 4.98679e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.38076e+04 3.41410e+04 -2.57612e+05 3.62474e+04 3.86277e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.10979e+02 -4.20416e+04 1.95954e+04 1.43816e-06 Step Time 43 43.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.42328e+03 3.49896e+04 1.69841e+04 2.03919e+02 4.91246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37754e+04 3.34527e+04 -2.57760e+05 3.49330e+04 4.54758e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.10449e+02 -4.29706e+04 1.89413e+04 1.85898e-06 Step Time 44 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96668e+03 3.43554e+04 1.69783e+04 1.40536e+02 4.89969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37770e+04 3.31091e+04 -2.57707e+05 3.46774e+04 4.70248e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.09175e+02 -4.56890e+04 1.90508e+04 1.46764e-06 Step Time 45 45.00000 Step Time 46 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.67426e+03 3.42445e+04 1.69811e+04 1.40793e+02 4.87601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37669e+04 3.28635e+04 -2.57783e+05 3.43136e+04 4.92082e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.09786e+02 -4.68078e+04 1.88380e+04 1.47280e-06 Step Time 47 47.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24774e+03 3.37630e+04 1.69810e+04 1.39804e+02 4.85017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37594e+04 3.24970e+04 -2.57788e+05 3.38228e+04 5.24154e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.07211e+02 -4.76147e+04 1.87269e+04 1.52209e-06 Step Time 48 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96260e+03 3.37039e+04 1.69859e+04 1.47238e+02 4.82396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37482e+04 3.22767e+04 -2.57890e+05 3.34574e+04 5.48315e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.07638e+02 -4.86714e+04 1.84790e+04 1.49871e-06 Step Time 49 49.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.94405e+03 3.32191e+04 1.69853e+04 1.39240e+02 4.80261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37435e+04 3.19431e+04 -2.57874e+05 3.30374e+04 5.79049e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.05650e+02 -4.89487e+04 1.84136e+04 1.54420e-06 Step Time 50 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62121e+03 3.32781e+04 1.69909e+04 1.40849e+02 4.77538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37320e+04 3.17558e+04 -2.58008e+05 3.26785e+04 6.04669e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.06641e+02 -4.99221e+04 1.81194e+04 1.53169e-06 Step Time 51 51.00000 Step Time 52 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.41108e+03 3.27822e+04 1.69881e+04 1.38152e+02 4.76501e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37317e+04 3.15285e+04 -2.57982e+05 3.24841e+04 6.20408e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.05835e+02 -5.20414e+04 1.82115e+04 1.49367e-06 Step Time 53 53.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 5.23474e+03 3.25113e+04 1.69998e+04 2.10633e+02 4.70130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37055e+04 3.09709e+04 -2.58192e+05 3.15149e+04 6.99775e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.05143e+02 -5.22312e+04 1.75986e+04 1.73103e-06 Step Time 54 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.69331e+03 3.18912e+04 1.69937e+04 1.37952e+02 4.69183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.37081e+04 3.06678e+04 -2.58153e+05 3.13247e+04 7.17511e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.04097e+02 -5.49329e+04 1.77491e+04 1.46089e-06 Step Time 55 55.00000 Step Time 56 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.44207e+03 3.18286e+04 1.69959e+04 1.36698e+02 4.67022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36998e+04 3.04489e+04 -2.58246e+05 3.10362e+04 7.43563e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.04516e+02 -5.58759e+04 1.75356e+04 1.47418e-06 Step Time 57 57.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00776e+03 3.14120e+04 1.69952e+04 1.36696e+02 4.65002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36939e+04 3.01431e+04 -2.58272e+05 3.06815e+04 7.79026e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.02517e+02 -5.64411e+04 1.74713e+04 1.51333e-06 Step Time 58 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.80300e+03 3.14102e+04 1.69999e+04 1.42592e+02 4.62569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36849e+04 2.99548e+04 -2.58388e+05 3.03881e+04 8.07265e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.02092e+02 -5.72682e+04 1.72146e+04 1.49718e-06 Step Time 59 59.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76013e+03 3.09671e+04 1.69994e+04 1.36520e+02 4.60952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36814e+04 2.96733e+04 -2.58390e+05 3.00793e+04 8.41334e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.00829e+02 -5.73738e+04 1.71983e+04 1.52534e-06 Step Time 60 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59748e+03 3.10947e+04 1.70043e+04 1.35415e+02 4.58389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36718e+04 2.95117e+04 -2.58531e+05 2.97838e+04 8.70854e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.00833e+02 -5.80381e+04 1.68794e+04 1.51624e-06 Step Time 61 61.00000 Step Time 62 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.13517e+03 3.05920e+04 1.70014e+04 1.35555e+02 4.57543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36721e+04 2.93170e+04 -2.58518e+05 2.96422e+04 8.88374e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 1.00677e+02 -6.03374e+04 1.70182e+04 1.47752e-06 Step Time 63 63.00000 Step Time 64 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.39154e+03 3.03911e+04 1.70049e+04 1.38573e+02 4.54227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36596e+04 2.89675e+04 -2.58652e+05 2.91934e+04 9.39442e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.99001e+01 -6.12541e+04 1.67134e+04 1.54424e-06 Step Time 65 65.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.19349e+03 3.00667e+04 1.70038e+04 1.35098e+02 4.53020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36576e+04 2.87869e+04 -2.58670e+05 2.90045e+04 9.63726e+00 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.89325e+01 -6.21831e+04 1.67264e+04 1.44296e-06 Step Time 66 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.68830e+03 2.99870e+04 1.70087e+04 1.40450e+02 4.49990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36465e+04 2.84979e+04 -2.58811e+05 2.86132e+04 1.01126e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.81276e+01 -6.26207e+04 1.64128e+04 1.56077e-06 Step Time 67 67.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.45153e+03 2.95951e+04 1.70070e+04 1.34591e+02 4.48821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36451e+04 2.83038e+04 -2.58819e+05 2.84259e+04 1.03805e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.76453e+01 -6.36601e+04 1.64644e+04 1.50074e-06 Step Time 68 68.00000 Step Time 69 69.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.95600e+03 2.95269e+04 1.70090e+04 1.34399e+02 4.47396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36405e+04 2.81705e+04 -2.58892e+05 2.82554e+04 1.05924e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.73246e+01 -6.46173e+04 1.63350e+04 1.47125e-06 Step Time 70 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.64468e+03 2.90913e+04 1.70101e+04 1.34114e+02 4.44156e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36307e+04 2.77608e+04 -2.59000e+05 2.77959e+04 1.12563e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.66250e+01 -6.53834e+04 1.61585e+04 1.58447e-06 Step Time 71 71.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.07382e+03 2.90430e+04 1.70131e+04 1.34881e+02 4.42507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36259e+04 2.76158e+04 -2.59092e+05 2.76041e+04 1.15071e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.57510e+01 -6.64490e+04 1.59940e+04 1.43718e-06 Step Time 72 72.00000 Step Time 73 73.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.94052e+03 2.87974e+04 1.70126e+04 1.33778e+02 4.41346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36230e+04 2.74637e+04 -2.59123e+05 2.74458e+04 1.17614e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.56257e+01 -6.71851e+04 1.59863e+04 1.44888e-06 Step Time 74 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.22039e+03 2.86621e+04 1.70165e+04 1.35640e+02 4.38587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36138e+04 2.71752e+04 -2.59260e+05 2.70942e+04 1.22817e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.46489e+01 -6.78496e+04 1.57218e+04 1.54782e-06 Step Time 75 75.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.05934e+03 2.83700e+04 1.70156e+04 1.33310e+02 4.37422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36121e+04 2.70163e+04 -2.59288e+05 2.69351e+04 1.25648e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.45247e+01 -6.86654e+04 1.57419e+04 1.45495e-06 Step Time 76 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.53158e+03 2.83497e+04 1.70203e+04 1.35471e+02 4.35036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36039e+04 2.67759e+04 -2.59424e+05 2.66346e+04 1.30232e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.35696e+01 -6.89157e+04 1.54582e+04 1.53515e-06 Step Time 77 77.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.41457e+03 2.79980e+04 1.70188e+04 1.33043e+02 4.33895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.36022e+04 2.66109e+04 -2.59445e+05 2.64781e+04 1.33370e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.36536e+01 -6.97438e+04 1.55151e+04 1.48275e-06 Step Time 78 78.00000 Step Time 79 79.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.75391e+03 2.79329e+04 1.70208e+04 1.32637e+02 4.32708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35988e+04 2.64953e+04 -2.59516e+05 2.63391e+04 1.35451e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.31065e+01 -7.08089e+04 1.54043e+04 1.44802e-06 Step Time 80 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.68433e+03 2.74934e+04 1.70225e+04 1.32596e+02 4.28903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35877e+04 2.60464e+04 -2.59680e+05 2.58511e+04 1.44699e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.28439e+01 -7.14658e+04 1.51843e+04 1.63883e-06 Step Time 81 81.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.86389e+03 2.74409e+04 1.70256e+04 1.32570e+02 4.27569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35841e+04 2.59135e+04 -2.59769e+05 2.56910e+04 1.47162e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.16817e+01 -7.27349e+04 1.50419e+04 1.44696e-06 Step Time 82 82.00000 Step Time 83 83.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.81252e+03 2.72154e+04 1.70253e+04 1.32196e+02 4.26356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35814e+04 2.57706e+04 -2.59813e+05 2.55445e+04 1.50333e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.17269e+01 -7.33613e+04 1.50313e+04 1.42964e-06 Step Time 84 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.01898e+03 2.71485e+04 1.70289e+04 1.32579e+02 4.24381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35752e+04 2.55570e+04 -2.59936e+05 2.52962e+04 1.54828e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.07063e+01 -7.38285e+04 1.48144e+04 1.46715e-06 Step Time 85 85.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.00403e+03 2.68883e+04 1.70280e+04 1.31953e+02 4.23180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35727e+04 2.54137e+04 -2.59976e+05 2.51541e+04 1.58268e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.09110e+01 -7.44445e+04 1.48293e+04 1.47409e-06 Step Time 86 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.35988e+03 2.69019e+04 1.70325e+04 1.32389e+02 4.21365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35668e+04 2.52173e+04 -2.60103e+05 2.49206e+04 1.62474e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.97465e+01 -7.46518e+04 1.45793e+04 1.51097e-06 Step Time 87 87.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.48263e+03 2.65982e+04 1.70310e+04 1.31844e+02 4.20206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35650e+04 2.50759e+04 -2.60135e+05 2.47883e+04 1.66181e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 9.02641e+01 -7.51529e+04 1.46283e+04 1.45880e-06 Step Time 88 88.00000 Step Time 89 89.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.56369e+03 2.65220e+04 1.70329e+04 1.31335e+02 4.19245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35631e+04 2.49738e+04 -2.60203e+05 2.46706e+04 1.68170e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.95351e+01 -7.64466e+04 1.45411e+04 1.43559e-06 Step Time 90 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.86654e+03 2.60021e+04 1.70365e+04 1.31458e+02 4.14012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35471e+04 2.43906e+04 -2.60481e+05 2.40470e+04 1.83206e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.91769e+01 -7.72122e+04 1.42046e+04 1.74110e-06 Step Time 91 91.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.64539e+03 2.59221e+04 1.70395e+04 1.30832e+02 4.12981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35456e+04 2.42693e+04 -2.60568e+05 2.39082e+04 1.85568e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.79105e+01 -7.88706e+04 1.40979e+04 1.45394e-06 Step Time 92 92.00000 Step Time 93 93.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.74307e+03 2.57192e+04 1.70390e+04 1.30942e+02 4.11666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35426e+04 2.41261e+04 -2.60630e+05 2.37666e+04 1.89688e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.80518e+01 -7.93384e+04 1.40731e+04 1.43989e-06 Step Time 94 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.80498e+03 2.56838e+04 1.70424e+04 1.30687e+02 4.10296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35384e+04 2.39679e+04 -2.60738e+05 2.35854e+04 1.93543e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.70694e+01 -7.97750e+04 1.39009e+04 1.45029e-06 Step Time 95 95.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.04350e+03 2.54650e+04 1.70415e+04 1.30849e+02 4.09020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35357e+04 2.38323e+04 -2.60792e+05 2.34571e+04 1.97824e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.74588e+01 -8.00887e+04 1.38964e+04 1.44721e-06 Step Time 96 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.17406e+03 2.54841e+04 1.70456e+04 1.30446e+02 4.07707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35323e+04 2.36760e+04 -2.60911e+05 2.32708e+04 2.01617e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.62291e+01 -8.04145e+04 1.36892e+04 1.47710e-06 Step Time 97 97.00000 Step Time 98 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.40272e+03 2.52561e+04 1.70440e+04 1.30351e+02 4.07021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35313e+04 2.36045e+04 -2.60931e+05 2.32142e+04 2.03828e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.66010e+01 -8.15702e+04 1.37556e+04 1.43211e-06 Step Time 99 99.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.44787e+03 2.49197e+04 1.70516e+04 1.31948e+02 4.01670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35164e+04 2.30020e+04 -2.61318e+05 2.25558e+04 2.21560e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.45458e+01 -8.25689e+04 1.32492e+04 1.81522e-06 Step Time 100 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.47771e+03 2.46329e+04 1.70495e+04 1.29981e+02 4.00881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35157e+04 2.29258e+04 -2.61335e+05 2.25018e+04 2.24326e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.50226e+01 -8.39849e+04 1.33493e+04 1.45392e-06 Step Time 101 101.00000 Step Time 102 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.51024e+03 2.45786e+04 1.70520e+04 1.29676e+02 3.99725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35129e+04 2.27872e+04 -2.61436e+05 2.23475e+04 2.28305e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.42580e+01 -8.44134e+04 1.32153e+04 1.45215e-06 Step Time 103 103.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.64672e+03 2.44029e+04 1.70515e+04 1.29884e+02 3.98520e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35102e+04 2.26652e+04 -2.61498e+05 2.22348e+04 2.32771e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.45121e+01 -8.47640e+04 1.31933e+04 1.45378e-06 Step Time 104 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.71029e+03 2.43813e+04 1.70546e+04 1.29383e+02 3.97428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35076e+04 2.25292e+04 -2.61605e+05 2.20772e+04 2.36656e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.35549e+01 -8.51343e+04 1.30368e+04 1.44753e-06 Step Time 105 105.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.03740e+03 2.41965e+04 1.70534e+04 1.29895e+02 3.96230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35052e+04 2.24145e+04 -2.61659e+05 2.19802e+04 2.41271e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.40443e+01 -8.52710e+04 1.30306e+04 1.47588e-06 Step Time 106 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.16912e+03 2.42246e+04 1.70575e+04 1.29065e+02 3.95208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35027e+04 2.22792e+04 -2.61778e+05 2.18127e+04 2.45082e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.28285e+01 -8.55440e+04 1.28419e+04 1.45908e-06 Step Time 107 107.00000 Step Time 108 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.24909e+03 2.39958e+04 1.70558e+04 1.29227e+02 3.94533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.35020e+04 2.22163e+04 -2.61795e+05 2.17733e+04 2.47454e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.32411e+01 -8.68200e+04 1.29157e+04 1.43322e-06 Step Time 109 109.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.53971e+03 2.38035e+04 1.70621e+04 1.29724e+02 3.90528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34917e+04 2.17595e+04 -2.62137e+05 2.12767e+04 2.63560e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.14319e+01 -8.70610e+04 1.24846e+04 1.67933e-06 Step Time 110 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.38566e+03 2.35137e+04 1.70599e+04 1.29030e+02 3.89721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34916e+04 2.16903e+04 -2.62151e+05 2.12425e+04 2.66502e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.19650e+01 -8.86320e+04 1.25895e+04 1.42271e-06 Step Time 111 111.00000 Step Time 112 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.40986e+03 2.34701e+04 1.70623e+04 1.28448e+02 3.88798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34898e+04 2.15714e+04 -2.62247e+05 2.11089e+04 2.70410e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.12078e+01 -8.90098e+04 1.24709e+04 1.45371e-06 Step Time 113 113.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.61417e+03 2.33192e+04 1.70617e+04 1.29014e+02 3.87638e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34879e+04 2.14622e+04 -2.62308e+05 2.10193e+04 2.75198e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.14296e+01 -8.92288e+04 1.24434e+04 1.46150e-06 Step Time 114 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.67074e+03 2.33041e+04 1.70647e+04 1.28123e+02 3.86787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34856e+04 2.13428e+04 -2.62413e+05 2.08771e+04 2.79049e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.04860e+01 -8.95636e+04 1.23051e+04 1.45378e-06 Step Time 115 115.00000 Step Time 116 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.13294e+03 2.31488e+04 1.70636e+04 1.28411e+02 3.86151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34845e+04 2.12863e+04 -2.62437e+05 2.08401e+04 2.81495e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 8.07112e+01 -9.03819e+04 1.23370e+04 1.40773e-06 Step Time 117 117.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.87314e+03 2.29403e+04 1.70684e+04 1.27895e+02 3.82924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34773e+04 2.09083e+04 -2.62731e+05 2.04458e+04 2.96274e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.91720e+01 -9.09522e+04 1.20129e+04 1.63665e-06 Step Time 118 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.20993e+03 2.27482e+04 1.70669e+04 1.28225e+02 3.82146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34771e+04 2.08452e+04 -2.62755e+05 2.04113e+04 2.99311e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.94806e+01 -9.19375e+04 1.20591e+04 1.44001e-06 Step Time 119 119.00000 Step Time 120 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.19955e+03 2.26940e+04 1.70688e+04 1.27646e+02 3.81377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34757e+04 2.07428e+04 -2.62840e+05 2.02990e+04 3.03112e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.88745e+01 -9.23099e+04 1.19703e+04 1.44151e-06 Step Time 121 121.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.35181e+03 2.25663e+04 1.70685e+04 1.28221e+02 3.80228e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34737e+04 2.06345e+04 -2.62912e+05 2.02097e+04 3.08264e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.88799e+01 -9.25667e+04 1.19218e+04 1.45057e-06 Step Time 122 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.34289e+03 2.25263e+04 1.70707e+04 1.27339e+02 3.79528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34720e+04 2.05301e+04 -2.63004e+05 2.00897e+04 3.12053e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.81420e+01 -9.29403e+04 1.18235e+04 1.43219e-06 Step Time 123 123.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.67751e+03 2.24073e+04 1.70699e+04 1.28360e+02 3.78358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34708e+04 2.04308e+04 -2.63066e+05 2.00171e+04 3.17259e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.83103e+01 -9.29705e+04 1.17776e+04 1.45332e-06 Step Time 124 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.69178e+03 2.23892e+04 1.70727e+04 1.27007e+02 3.77756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34690e+04 2.03229e+04 -2.63168e+05 1.98839e+04 3.21032e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.73960e+01 -9.33245e+04 1.16667e+04 1.43577e-06 Step Time 125 125.00000 Step Time 126 126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.02850e+03 2.22324e+04 1.70717e+04 1.27499e+02 3.77076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34685e+04 2.02713e+04 -2.63191e+05 1.98569e+04 3.23658e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.75921e+01 -9.42534e+04 1.16959e+04 1.41675e-06 Step Time 127 127.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.00137e+03 2.21219e+04 1.70756e+04 1.26773e+02 3.74772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34634e+04 1.99794e+04 -2.63441e+05 1.95504e+04 3.36548e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.61850e+01 -9.42643e+04 1.14257e+04 1.60769e-06 Step Time 128 128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.16807e+03 2.19276e+04 1.70741e+04 1.27563e+02 3.73914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34633e+04 1.99227e+04 -2.63464e+05 1.95283e+04 3.39769e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.64745e+01 -9.54026e+04 1.14656e+04 1.39639e-06 Step Time 129 129.00000 Step Time 130 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.13282e+03 2.18758e+04 1.70757e+04 1.26745e+02 3.73331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34620e+04 1.98313e+04 -2.63546e+05 1.94260e+04 3.43470e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.58833e+01 -9.57719e+04 1.13960e+04 1.45320e-06 Step Time 131 131.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.38189e+03 2.17742e+04 1.70755e+04 1.27721e+02 3.72165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34608e+04 1.97314e+04 -2.63618e+05 1.93497e+04 3.49038e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.58491e+01 -9.58842e+04 1.13301e+04 1.48709e-06 Step Time 132 132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.34099e+03 2.17303e+04 1.70775e+04 1.26449e+02 3.71676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34589e+04 1.96356e+04 -2.63708e+05 1.92358e+04 3.52771e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.51251e+01 -9.62751e+04 1.12575e+04 1.44137e-06 Step Time 133 133.00000 Step Time 134 134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.94617e+03 2.16212e+04 1.70769e+04 1.26959e+02 3.71015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34593e+04 1.95866e+04 -2.63737e+05 1.92064e+04 3.55533e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.51951e+01 -9.68930e+04 1.12550e+04 1.43028e-06 Step Time 135 135.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.53148e+03 2.15073e+04 1.70796e+04 1.26193e+02 3.69281e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34553e+04 1.93567e+04 -2.63941e+05 1.89691e+04 3.66526e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.40676e+01 -9.71117e+04 1.10664e+04 1.54832e-06 Step Time 136 136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.04444e+03 2.13763e+04 1.70787e+04 1.27060e+02 3.68448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34555e+04 1.93029e+04 -2.63973e+05 1.89424e+04 3.69878e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.42014e+01 -9.78498e+04 1.10628e+04 1.44888e-06 Step Time 137 137.00000 Step Time 138 138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.98332e+03 2.13195e+04 1.70799e+04 1.26298e+02 3.67975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34540e+04 1.92243e+04 -2.64045e+05 1.88565e+04 3.73360e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.37242e+01 -9.82101e+04 1.10161e+04 1.43593e-06 Step Time 139 139.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.19847e+03 2.12269e+04 1.70800e+04 1.27243e+02 3.66766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34528e+04 1.91179e+04 -2.64130e+05 1.87708e+04 3.79623e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.35415e+01 -9.83771e+04 1.09296e+04 1.46733e-06 Step Time 140 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.10367e+03 2.11678e+04 1.70815e+04 1.26028e+02 3.66376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34509e+04 1.90341e+04 -2.64210e+05 1.86746e+04 3.83195e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.29629e+01 -9.87961e+04 1.08876e+04 1.43471e-06 Step Time 141 141.00000 Step Time 142 142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.88036e+03 2.10878e+04 1.70811e+04 1.26545e+02 3.65714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34507e+04 1.89846e+04 -2.64247e+05 1.86408e+04 3.86209e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.29419e+01 -9.92261e+04 1.08617e+04 1.42282e-06 Step Time 143 143.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.22116e+03 2.09906e+04 1.70829e+04 1.25805e+02 3.64524e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34480e+04 1.88165e+04 -2.64401e+05 1.84682e+04 3.94821e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.20989e+01 -9.94914e+04 1.07409e+04 1.53683e-06 Step Time 144 144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.96152e+03 2.08992e+04 1.70824e+04 1.26678e+02 3.63701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34485e+04 1.87625e+04 -2.64441e+05 1.84356e+04 3.98419e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.21200e+01 -9.99758e+04 1.07059e+04 1.44082e-06 Step Time 145 145.00000 Step Time 146 146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.87148e+03 2.08418e+04 1.70834e+04 1.25949e+02 3.63337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34472e+04 1.86972e+04 -2.64502e+05 1.83653e+04 4.01530e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.17363e+01 -1.00324e+05 1.06788e+04 1.42001e-06 Step Time 147 147.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.07415e+03 2.07439e+04 1.70836e+04 1.26863e+02 3.61974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34464e+04 1.85720e+04 -2.64613e+05 1.82588e+04 4.09241e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.13911e+01 -1.00575e+05 1.05668e+04 1.47509e-06 Step Time 148 148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.92596e+03 2.06764e+04 1.70846e+04 1.25691e+02 3.61676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34448e+04 1.85011e+04 -2.64680e+05 1.81797e+04 4.12505e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.09348e+01 -1.01013e+05 1.05499e+04 1.40595e-06 Step Time 149 149.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.24537e+03 2.06151e+04 1.70846e+04 1.27098e+02 3.60431e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34442e+04 1.84029e+04 -2.64768e+05 1.81020e+04 4.19172e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.07375e+01 -1.01030e+05 1.04361e+04 1.47743e-06 Step Time 150 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.07506e+03 2.05377e+04 1.70858e+04 1.25393e+02 3.60223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34425e+04 1.83244e+04 -2.64843e+05 1.80115e+04 4.22651e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.01958e+01 -1.01526e+05 1.04315e+04 1.43727e-06 Step Time 151 151.00000 Step Time 152 152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.80322e+03 2.04663e+04 1.70855e+04 1.26007e+02 3.59539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34428e+04 1.82808e+04 -2.64879e+05 1.79831e+04 4.25684e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 7.01668e+01 -1.01983e+05 1.03938e+04 1.44551e-06 Step Time 153 153.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.20303e+03 2.03762e+04 1.70871e+04 1.25199e+02 3.58556e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34397e+04 1.81261e+04 -2.65030e+05 1.78240e+04 4.34437e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.93710e+01 -1.02150e+05 1.02975e+04 1.52767e-06 Step Time 154 154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.87157e+03 2.02977e+04 1.70866e+04 1.26187e+02 3.57716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34405e+04 1.80799e+04 -2.65068e+05 1.77975e+04 4.37939e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.93716e+01 -1.02678e+05 1.02469e+04 1.42618e-06 Step Time 155 155.00000 Step Time 156 156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.80557e+03 2.02367e+04 1.70873e+04 1.25366e+02 3.57420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34393e+04 1.80174e+04 -2.65129e+05 1.77308e+04 4.41237e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.90115e+01 -1.02999e+05 1.02336e+04 1.43366e-06 Step Time 157 157.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.94748e+03 2.01652e+04 1.70876e+04 1.26337e+02 3.56254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34389e+04 1.79183e+04 -2.65225e+05 1.76472e+04 4.48087e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.87125e+01 -1.03217e+05 1.01260e+04 1.47796e-06 Step Time 158 158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.86853e+03 2.00952e+04 1.70882e+04 1.25110e+02 3.56022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34372e+04 1.78499e+04 -2.65290e+05 1.75723e+04 4.51611e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.82948e+01 -1.03580e+05 1.01242e+04 1.42810e-06 Step Time 159 159.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.10664e+03 2.00536e+04 1.70884e+04 1.26603e+02 3.54881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34371e+04 1.77685e+04 -2.65370e+05 1.75083e+04 4.57808e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.81012e+01 -1.03618e+05 1.00047e+04 1.44276e-06 Step Time 160 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.02852e+03 1.99729e+04 1.70892e+04 1.24814e+02 3.54761e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34352e+04 1.76934e+04 -2.65444e+05 1.74235e+04 4.61517e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.76112e+01 -1.04015e+05 1.00206e+04 1.42391e-06 Step Time 161 161.00000 Step Time 162 162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.72153e+03 1.99113e+04 1.70890e+04 1.25437e+02 3.54095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34361e+04 1.76559e+04 -2.65478e+05 1.73993e+04 4.64413e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.75697e+01 -1.04484e+05 9.97450e+03 1.42791e-06 Step Time 163 163.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.16468e+03 1.98069e+04 1.70903e+04 1.24616e+02 3.53077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34328e+04 1.74909e+04 -2.65645e+05 1.72327e+04 4.74774e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.67384e+01 -1.04657e+05 9.88346e+03 1.50240e-06 Step Time 164 164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.77795e+03 1.97394e+04 1.70901e+04 1.25650e+02 3.52238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34337e+04 1.74510e+04 -2.65682e+05 1.72100e+04 4.78146e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.67203e+01 -1.05217e+05 9.82017e+03 1.40339e-06 Step Time 165 165.00000 Step Time 166 166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.75075e+03 1.96763e+04 1.70906e+04 1.24772e+02 3.51979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34324e+04 1.73891e+04 -2.65744e+05 1.71453e+04 4.81771e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.63750e+01 -1.05500e+05 9.81598e+03 1.43342e-06 Step Time 167 167.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.85162e+03 1.96251e+04 1.70907e+04 1.25800e+02 3.50957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34326e+04 1.73092e+04 -2.65826e+05 1.70789e+04 4.87925e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.61223e+01 -1.05688e+05 9.70988e+03 1.46314e-06 Step Time 168 168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.82687e+03 1.95534e+04 1.70912e+04 1.24508e+02 3.50784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34310e+04 1.72425e+04 -2.65893e+05 1.70072e+04 4.91731e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.57270e+01 -1.05993e+05 9.72078e+03 1.44790e-06 Step Time 169 169.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.00969e+03 1.95284e+04 1.70912e+04 1.26085e+02 3.49716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34315e+04 1.71746e+04 -2.65965e+05 1.69546e+04 4.97517e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.55527e+01 -1.06037e+05 9.59502e+03 1.44210e-06 Step Time 170 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.00885e+03 1.94460e+04 1.70918e+04 1.24208e+02 3.49682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34296e+04 1.71022e+04 -2.66037e+05 1.68741e+04 5.01469e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.50980e+01 -1.06349e+05 9.62855e+03 1.43925e-06 Step Time 171 171.00000 Step Time 172 172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.64837e+03 1.93895e+04 1.70917e+04 1.24835e+02 3.49019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34304e+04 1.70696e+04 -2.66070e+05 1.68539e+04 5.04239e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.50557e+01 -1.06856e+05 9.57633e+03 1.43111e-06 Step Time 173 173.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.16262e+03 1.92705e+04 1.70927e+04 1.24002e+02 3.47915e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34275e+04 1.68884e+04 -2.66261e+05 1.66737e+04 5.16822e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.41501e+01 -1.07027e+05 9.48209e+03 1.55373e-06 Step Time 174 174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.69751e+03 1.92085e+04 1.70926e+04 1.25091e+02 3.47063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34289e+04 1.68537e+04 -2.66297e+05 1.66548e+04 5.20078e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.41303e+01 -1.07649e+05 9.40944e+03 1.41430e-06 Step Time 175 175.00000 Step Time 176 176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.70593e+03 1.91441e+04 1.70928e+04 1.24145e+02 3.46836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34274e+04 1.67922e+04 -2.66361e+05 1.65911e+04 5.24075e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.37930e+01 -1.07898e+05 9.41272e+03 1.42306e-06 Step Time 177 177.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.77252e+03 1.91084e+04 1.70929e+04 1.25234e+02 3.45908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34279e+04 1.67272e+04 -2.66432e+05 1.65381e+04 5.29672e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.35833e+01 -1.08065e+05 9.30659e+03 1.41464e-06 Step Time 178 178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.79978e+03 1.90364e+04 1.70932e+04 1.23875e+02 3.45790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34259e+04 1.66621e+04 -2.66500e+05 1.64689e+04 5.33781e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.32035e+01 -1.08315e+05 9.32839e+03 1.39775e-06 Step Time 179 179.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.93660e+03 1.90248e+04 1.70932e+04 1.25540e+02 3.44771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34270e+04 1.66053e+04 -2.66566e+05 1.64258e+04 5.39213e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.30565e+01 -1.08363e+05 9.19646e+03 1.42501e-06 Step Time 180 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.01369e+03 1.89425e+04 1.70935e+04 1.23579e+02 3.44818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34247e+04 1.65354e+04 -2.66636e+05 1.63491e+04 5.43412e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.26247e+01 -1.08588e+05 9.24512e+03 1.40972e-06 Step Time 181 181.00000 Step Time 182 182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.57996e+03 1.88874e+04 1.70934e+04 1.24205e+02 3.44150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34256e+04 1.65070e+04 -2.66666e+05 1.63322e+04 5.46066e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.25881e+01 -1.09158e+05 9.18881e+03 1.42372e-06 Step Time 183 183.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.19309e+03 1.87501e+04 1.70941e+04 1.23379e+02 3.42881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34228e+04 1.63010e+04 -2.66894e+05 1.61306e+04 5.61870e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.15723e+01 -1.09332e+05 9.08139e+03 1.57625e-06 Step Time 184 184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.62342e+03 1.86884e+04 1.70939e+04 1.24548e+02 3.42007e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34247e+04 1.62709e+04 -2.66927e+05 1.61153e+04 5.65014e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.15546e+01 -1.10048e+05 9.00245e+03 1.43161e-06 Step Time 185 185.00000 Step Time 186 186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.66995e+03 1.86238e+04 1.70941e+04 1.23509e+02 3.41808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34229e+04 1.62092e+04 -2.66992e+05 1.60524e+04 5.69433e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.12224e+01 -1.10260e+05 9.01169e+03 1.41784e-06 Step Time 187 187.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.70230e+03 1.85996e+04 1.70941e+04 1.24667e+02 3.40944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34237e+04 1.61554e+04 -2.67056e+05 1.60101e+04 5.74577e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.10529e+01 -1.10418e+05 8.90470e+03 1.41175e-06 Step Time 188 188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.78645e+03 1.85286e+04 1.70942e+04 1.23234e+02 3.40881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34222e+04 1.60916e+04 -2.67124e+05 1.59430e+04 5.79009e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.06883e+01 -1.10607e+05 8.93560e+03 1.41418e-06 Step Time 189 189.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.87762e+03 1.85273e+04 1.70942e+04 1.24992e+02 3.39893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34234e+04 1.60436e+04 -2.67183e+05 1.59084e+04 5.84139e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.05661e+01 -1.10666e+05 8.79781e+03 1.43410e-06 Step Time 190 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.04228e+03 1.84474e+04 1.70943e+04 1.22949e+02 3.40021e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34206e+04 1.59758e+04 -2.67253e+05 1.58348e+04 5.88594e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.01547e+01 -1.10796e+05 8.85906e+03 1.42910e-06 Step Time 191 191.00000 Step Time 192 192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.51366e+03 1.83900e+04 1.70943e+04 1.23569e+02 3.39338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34222e+04 1.59508e+04 -2.67281e+05 1.58211e+04 5.91147e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 6.01278e+01 -1.11453e+05 8.80046e+03 1.41447e-06 Step Time 193 193.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.25543e+03 1.82248e+04 1.70946e+04 1.22764e+02 3.37781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34185e+04 1.57041e+04 -2.67563e+05 1.55854e+04 6.11958e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.89330e+01 -1.11659e+05 8.66485e+03 1.60622e-06 Step Time 194 194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.55134e+03 1.81586e+04 1.70945e+04 1.24064e+02 3.36873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34205e+04 1.56773e+04 -2.67595e+05 1.55736e+04 6.15013e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.89285e+01 -1.12506e+05 8.58234e+03 1.43420e-06 Step Time 195 195.00000 Step Time 196 196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.64168e+03 1.80947e+04 1.70945e+04 1.22868e+02 3.36705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34187e+04 1.56152e+04 -2.67663e+05 1.55115e+04 6.19919e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.86056e+01 -1.12676e+05 8.59618e+03 1.41811e-06 Step Time 197 197.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.63642e+03 1.80784e+04 1.70944e+04 1.24109e+02 3.35883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34198e+04 1.55700e+04 -2.67719e+05 1.54779e+04 6.24725e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.84726e+01 -1.12838e+05 8.48807e+03 1.42189e-06 Step Time 198 198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.78635e+03 1.80101e+04 1.70943e+04 1.22584e+02 3.35877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34181e+04 1.55074e+04 -2.67786e+05 1.54129e+04 6.29516e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.81216e+01 -1.12955e+05 8.52642e+03 1.43504e-06 Step Time 199 199.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.82764e+03 1.80160e+04 1.70942e+04 1.24438e+02 3.34905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34196e+04 1.54666e+04 -2.67841e+05 1.53856e+04 6.34418e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.80278e+01 -1.13036e+05 8.38339e+03 1.44149e-06 Step Time 200 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.09485e+03 1.79406e+04 1.70943e+04 1.22307e+02 3.35118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34168e+04 1.54012e+04 -2.67910e+05 1.53150e+04 6.39155e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.76378e+01 -1.13053e+05 8.45487e+03 1.43057e-06 Step Time 201 201.00000 Step Time 202 202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.44761e+03 1.78772e+04 1.70941e+04 1.22913e+02 3.34413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34183e+04 1.53789e+04 -2.67937e+05 1.53043e+04 6.41635e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.76193e+01 -1.13827e+05 8.39597e+03 1.39306e-06 Step Time 203 203.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 2.35095e+03 1.76597e+04 1.70941e+04 1.22150e+02 3.32336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34128e+04 1.50645e+04 -2.68309e+05 1.50112e+04 6.71062e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.61435e+01 -1.14147e+05 8.20673e+03 1.87770e-06 Step Time 204 204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.47790e+03 1.75832e+04 1.70940e+04 1.23707e+02 3.31389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34150e+04 1.50410e+04 -2.68340e+05 1.50029e+04 6.74062e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.61523e+01 -1.15165e+05 8.12464e+03 1.42411e-06 Step Time 205 205.00000 Step Time 206 206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.61878e+03 1.75199e+04 1.70939e+04 1.22193e+02 3.31255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34134e+04 1.49794e+04 -2.68409e+05 1.49416e+04 6.79521e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.58438e+01 -1.15283e+05 8.14247e+03 1.41340e-06 Step Time 207 207.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.57229e+03 1.75074e+04 1.70937e+04 1.23543e+02 3.30466e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34148e+04 1.49416e+04 -2.68460e+05 1.49155e+04 6.84096e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.57432e+01 -1.15463e+05 8.03382e+03 1.43954e-06 Step Time 208 208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.79785e+03 1.74420e+04 1.70936e+04 1.21879e+02 3.30521e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34122e+04 1.48814e+04 -2.68529e+05 1.48528e+04 6.89265e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.54136e+01 -1.15497e+05 8.07843e+03 1.42110e-06 Step Time 209 209.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.78439e+03 1.74509e+04 1.70935e+04 1.23841e+02 3.29559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34142e+04 1.48472e+04 -2.68579e+05 1.48322e+04 6.94007e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.53455e+01 -1.15612e+05 7.93198e+03 1.40822e-06 Step Time 210 210.00000 Step Time 211 211.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.40009e+03 1.73493e+04 1.70934e+04 1.22156e+02 3.29619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34129e+04 1.48126e+04 -2.68613e+05 1.47969e+04 6.96516e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.51629e+01 -1.16205e+05 8.00277e+03 1.39946e-06 Step Time 212 212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.96680e+03 1.72633e+04 1.70931e+04 1.24666e+02 3.27572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34123e+04 1.46249e+04 -2.68858e+05 1.46334e+04 7.17477e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.43765e+01 -1.16338e+05 7.73890e+03 1.68164e-06 Step Time 213 213.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.44774e+03 1.71256e+04 1.70930e+04 1.21727e+02 3.27737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34102e+04 1.45837e+04 -2.68898e+05 1.45911e+04 7.20397e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.41660e+01 -1.17121e+05 7.84732e+03 1.41298e-06 Step Time 214 214.00000 Step Time 215 215.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.47632e+03 1.71043e+04 1.70929e+04 1.22707e+02 3.27013e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34111e+04 1.45387e+04 -2.68959e+05 1.45558e+04 7.25843e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.40111e+01 -1.17261e+05 7.74736e+03 1.43750e-06 Step Time 216 216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.52656e+03 1.70359e+04 1.70930e+04 1.21523e+02 3.27010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34090e+04 1.44911e+04 -2.69016e+05 1.45072e+04 7.30374e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.37690e+01 -1.17435e+05 7.78713e+03 1.45995e-06 Step Time 217 217.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.60139e+03 1.70334e+04 1.70929e+04 1.23023e+02 3.26175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34102e+04 1.44504e+04 -2.69074e+05 1.44774e+04 7.35749e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.36393e+01 -1.17496e+05 7.65814e+03 1.40822e-06 Step Time 218 218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.70257e+03 1.69545e+04 1.70929e+04 1.21257e+02 3.26334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34078e+04 1.44001e+04 -2.69132e+05 1.44242e+04 7.40348e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.33753e+01 -1.17638e+05 7.72759e+03 1.42083e-06 Step Time 219 219.00000 Step Time 220 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.34139e+03 1.69154e+04 1.70928e+04 1.21879e+02 3.25771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34091e+04 1.43796e+04 -2.69161e+05 1.44120e+04 7.42997e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.33262e+01 -1.18103e+05 7.66543e+03 1.40164e-06 Step Time 221 221.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.85411e+03 1.67643e+04 1.70931e+04 1.21072e+02 3.24746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34052e+04 1.42069e+04 -2.69386e+05 1.42503e+04 7.62195e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.25487e+01 -1.18315e+05 7.58359e+03 2.00052e-06 Step Time 222 222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.37035e+03 1.67203e+04 1.70930e+04 1.22193e+02 3.23995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34069e+04 1.41844e+04 -2.69419e+05 1.42391e+04 7.65338e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.25088e+01 -1.18913e+05 7.49745e+03 1.41224e-06 Step Time 223 223.00000 Step Time 224 224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.42681e+03 1.66603e+04 1.70930e+04 1.21202e+02 3.23896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34057e+04 1.41378e+04 -2.69477e+05 1.41930e+04 7.70267e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.22888e+01 -1.19071e+05 7.51685e+03 1.39498e-06 Step Time 225 225.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.43156e+03 1.66448e+04 1.70930e+04 1.22266e+02 3.23207e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34063e+04 1.40995e+04 -2.69532e+05 1.41646e+04 7.75326e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.21597e+01 -1.19209e+05 7.41742e+03 1.40447e-06 Step Time 226 226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.52699e+03 1.65805e+04 1.70930e+04 1.20931e+02 3.23233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34044e+04 1.40523e+04 -2.69591e+05 1.41162e+04 7.80201e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.19292e+01 -1.19334e+05 7.45926e+03 1.40999e-06 Step Time 227 227.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.56990e+03 1.65846e+04 1.70931e+04 1.22527e+02 3.22414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34056e+04 1.40168e+04 -2.69645e+05 1.40925e+04 7.85302e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.18205e+01 -1.19405e+05 7.32875e+03 1.43344e-06 Step Time 228 228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.74262e+03 1.65136e+04 1.70931e+04 1.20645e+02 3.22622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34028e+04 1.39677e+04 -2.69704e+05 1.40398e+04 7.90161e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.15706e+01 -1.19467e+05 7.40145e+03 1.44227e-06 Step Time 229 229.00000 Step Time 230 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.29268e+03 1.64707e+04 1.70930e+04 1.21264e+02 3.22042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34041e+04 1.39490e+04 -2.69730e+05 1.40302e+04 7.92718e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.15321e+01 -1.20018e+05 7.34093e+03 1.41068e-06 Step Time 231 231.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.92667e+03 1.63058e+04 1.70931e+04 1.20427e+02 3.20641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33996e+04 1.37307e+04 -2.70025e+05 1.38300e+04 8.18965e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.05894e+01 -1.20280e+05 7.21648e+03 2.31527e-06 Step Time 232 232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.31729e+03 1.62567e+04 1.70928e+04 1.21664e+02 3.19863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34016e+04 1.37101e+04 -2.70056e+05 1.38219e+04 8.22021e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.05587e+01 -1.21003e+05 7.13369e+03 1.43023e-06 Step Time 233 233.00000 Step Time 234 234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.41099e+03 1.62048e+04 1.70927e+04 1.20513e+02 3.19763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34002e+04 1.36627e+04 -2.70118e+05 1.37753e+04 8.27479e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.03491e+01 -1.21120e+05 7.15334e+03 1.40840e-06 Step Time 235 235.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.38519e+03 1.61982e+04 1.70925e+04 1.21642e+02 3.19093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34010e+04 1.36300e+04 -2.70168e+05 1.37530e+04 8.32217e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.02477e+01 -1.21262e+05 7.05608e+03 1.40998e-06 Step Time 236 236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.53653e+03 1.61439e+04 1.70925e+04 1.20215e+02 3.19146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33991e+04 1.35836e+04 -2.70228e+05 1.37048e+04 8.37446e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 5.00289e+01 -1.21322e+05 7.09943e+03 1.42591e-06 Step Time 237 237.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.53918e+03 1.61554e+04 1.70922e+04 1.21886e+02 3.18329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.34006e+04 1.35529e+04 -2.70278e+05 1.36867e+04 8.42317e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.99414e+01 -1.21411e+05 6.96944e+03 1.43496e-06 Step Time 238 238.00000 Step Time 239 239.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.25604e+03 1.60779e+04 1.70921e+04 1.20485e+02 3.18393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33995e+04 1.35270e+04 -2.70308e+05 1.36597e+04 8.44873e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.98252e+01 -1.21857e+05 7.02936e+03 1.43193e-06 Step Time 240 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.67099e+03 1.60041e+04 1.70915e+04 1.22398e+02 3.16497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33976e+04 1.33550e+04 -2.70560e+05 1.35142e+04 8.68450e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.91437e+01 -1.22104e+05 6.79108e+03 1.60514e-06 Step Time 241 241.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.28471e+03 1.59004e+04 1.70914e+04 1.20024e+02 3.16647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33958e+04 1.33246e+04 -2.70594e+05 1.34817e+04 8.71426e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.90135e+01 -1.22693e+05 6.88158e+03 1.41886e-06 Step Time 242 242.00000 Step Time 243 243.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.31304e+03 1.58883e+04 1.70911e+04 1.20868e+02 3.16015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33966e+04 1.32852e+04 -2.70654e+05 1.34519e+04 8.77173e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.88761e+01 -1.22811e+05 6.79435e+03 1.39412e-06 Step Time 244 244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.33919e+03 1.58373e+04 1.70910e+04 1.19789e+02 3.16012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33948e+04 1.32483e+04 -2.70705e+05 1.34143e+04 8.81684e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.87172e+01 -1.22964e+05 6.82953e+03 1.37850e-06 Step Time 245 245.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.40493e+03 1.58411e+04 1.70907e+04 1.21067e+02 3.15293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33957e+04 1.32124e+04 -2.70762e+05 1.33892e+04 8.87278e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.85942e+01 -1.23017e+05 6.71823e+03 1.40853e-06 Step Time 246 246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.46318e+03 1.57814e+04 1.70905e+04 1.19505e+02 3.15418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33933e+04 1.31737e+04 -2.70814e+05 1.33477e+04 8.91898e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.84219e+01 -1.23153e+05 6.77864e+03 1.40693e-06 Step Time 247 247.00000 Step Time 248 248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.21083e+03 1.57570e+04 1.70903e+04 1.20092e+02 3.14947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33942e+04 1.31558e+04 -2.70841e+05 1.33373e+04 8.94628e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.83707e+01 -1.23489e+05 6.72254e+03 1.38664e-06 Step Time 249 249.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.57159e+03 1.56648e+04 1.70897e+04 1.19264e+02 3.14153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33905e+04 1.30293e+04 -2.71027e+05 1.32203e+04 9.12181e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.78574e+01 -1.23661e+05 6.66661e+03 1.52850e-06 Step Time 250 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.23382e+03 1.56380e+04 1.70894e+04 1.20233e+02 3.13531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33918e+04 1.30095e+04 -2.71059e+05 1.32106e+04 9.15397e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.78047e+01 -1.24091e+05 6.58973e+03 1.41094e-06 Step Time 251 251.00000 Step Time 252 252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.26778e+03 1.55948e+04 1.70892e+04 1.19394e+02 3.13440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33903e+04 1.29734e+04 -2.71111e+05 1.31747e+04 9.20244e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.76561e+01 -1.24227e+05 6.60677e+03 1.39918e-06 Step Time 253 253.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.27874e+03 1.55868e+04 1.70889e+04 1.20287e+02 3.12841e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33912e+04 1.29401e+04 -2.71165e+05 1.31505e+04 9.25525e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.75405e+01 -1.24340e+05 6.52173e+03 1.39249e-06 Step Time 254 254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.33803e+03 1.55386e+04 1.70887e+04 1.19125e+02 3.12852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33891e+04 1.29036e+04 -2.71217e+05 1.31125e+04 9.30378e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.73865e+01 -1.24458e+05 6.55759e+03 1.40735e-06 Step Time 255 255.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.38034e+03 1.55453e+04 1.70883e+04 1.20469e+02 3.12149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33903e+04 1.28722e+04 -2.71270e+05 1.30921e+04 9.35649e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.72812e+01 -1.24518e+05 6.44716e+03 1.43593e-06 Step Time 256 256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.49069e+03 1.54901e+04 1.70882e+04 1.18829e+02 3.12304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33878e+04 1.28346e+04 -2.71322e+05 1.30504e+04 9.40527e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.71214e+01 -1.24597e+05 6.50898e+03 1.41073e-06 Step Time 257 257.00000 Step Time 258 258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.17410e+03 1.54612e+04 1.70879e+04 1.19415e+02 3.11825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33886e+04 1.28184e+04 -2.71348e+05 1.30421e+04 9.43148e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.70742e+01 -1.24996e+05 6.45518e+03 1.39164e-06 Step Time 259 259.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.62230e+03 1.53507e+04 1.70869e+04 1.18546e+02 3.10743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33835e+04 1.26613e+04 -2.71591e+05 1.28967e+04 9.66764e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.64613e+01 -1.25221e+05 6.36877e+03 1.55886e-06 Step Time 260 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.19412e+03 1.53170e+04 1.70865e+04 1.19573e+02 3.10106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33851e+04 1.26432e+04 -2.71621e+05 1.28894e+04 9.69877e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.64117e+01 -1.25741e+05 6.29548e+03 1.41235e-06 Step Time 261 261.00000 Step Time 262 262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.25543e+03 1.52754e+04 1.70862e+04 1.18640e+02 3.10015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33834e+04 1.26065e+04 -2.71676e+05 1.28521e+04 9.75264e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.62705e+01 -1.25855e+05 6.31157e+03 1.39183e-06 Step Time 263 263.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.24360e+03 1.52699e+04 1.70858e+04 1.19575e+02 3.09440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33840e+04 1.25779e+04 -2.71725e+05 1.28327e+04 9.80162e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.61738e+01 -1.25973e+05 6.22943e+03 1.40135e-06 Step Time 264 264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.34404e+03 1.52254e+04 1.70856e+04 1.18352e+02 3.09467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33821e+04 1.25420e+04 -2.71779e+05 1.27939e+04 9.85385e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.60305e+01 -1.26048e+05 6.26510e+03 1.43914e-06 Step Time 265 265.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.35628e+03 1.52336e+04 1.70852e+04 1.19750e+02 3.08775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33834e+04 1.25146e+04 -2.71828e+05 1.27779e+04 9.90390e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.59392e+01 -1.26125e+05 6.15650e+03 1.41930e-06 Step Time 266 266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.53081e+03 1.51844e+04 1.70850e+04 1.18053e+02 3.08963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33805e+04 1.24784e+04 -2.71881e+05 1.27358e+04 9.95534e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.57924e+01 -1.26133e+05 6.21836e+03 1.40561e-06 Step Time 267 267.00000 Step Time 268 268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.13667e+03 1.51494e+04 1.70847e+04 1.18626e+02 3.08474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33816e+04 1.24636e+04 -2.71906e+05 1.27294e+04 9.98065e+01 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.57510e+01 -1.26612e+05 6.16810e+03 1.40776e-06 Step Time 269 269.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.69023e+03 1.50012e+04 1.70828e+04 1.17713e+02 3.06854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33748e+04 1.22525e+04 -2.72252e+05 1.25333e+04 1.03278e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.49491e+01 -1.26983e+05 6.02636e+03 1.66594e-06 Step Time 270 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.15135e+03 1.49579e+04 1.70823e+04 1.18849e+02 3.06203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33764e+04 1.22359e+04 -2.72281e+05 1.25285e+04 1.03581e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.49104e+01 -1.27619e+05 5.95957e+03 1.43370e-06 Step Time 271 271.00000 Step Time 272 272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.24502e+03 1.49192e+04 1.70819e+04 1.17736e+02 3.06112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33749e+04 1.21991e+04 -2.72341e+05 1.24899e+04 1.04179e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.47831e+01 -1.27703e+05 5.97409e+03 1.42590e-06 Step Time 273 273.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.20682e+03 1.49147e+04 1.70814e+04 1.18721e+02 3.05561e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33757e+04 1.21745e+04 -2.72384e+05 1.24746e+04 1.04640e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.47005e+01 -1.27832e+05 5.89580e+03 1.41637e-06 Step Time 274 274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.35543e+03 1.48755e+04 1.70811e+04 1.17422e+02 3.05606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33730e+04 1.21399e+04 -2.72441e+05 1.24353e+04 1.05200e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.45718e+01 -1.27857e+05 5.93009e+03 1.40290e-06 Step Time 275 275.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.33291e+03 1.48837e+04 1.70806e+04 1.18869e+02 3.04924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33743e+04 1.21159e+04 -2.72486e+05 1.24233e+04 1.05679e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.44932e+01 -1.27957e+05 5.82501e+03 1.40925e-06 Step Time 276 276.00000 Step Time 277 277.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.11044e+03 1.48231e+04 1.70804e+04 1.17645e+02 3.04985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33727e+04 1.20974e+04 -2.72514e+05 1.24014e+04 1.05949e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.44260e+01 -1.28311e+05 5.87383e+03 1.40500e-06 Step Time 278 278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.44513e+03 1.47917e+04 1.70787e+04 1.19137e+02 3.03654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33715e+04 1.19913e+04 -2.72704e+05 1.23115e+04 1.07911e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.40485e+01 -1.28407e+05 5.70154e+03 1.52806e-06 Step Time 279 279.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.14462e+03 1.47106e+04 1.70785e+04 1.17190e+02 3.03788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33699e+04 1.19696e+04 -2.72736e+05 1.22846e+04 1.08224e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.39742e+01 -1.28871e+05 5.77431e+03 1.41849e-06 Step Time 280 280.00000 Step Time 281 281.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.15356e+03 1.47023e+04 1.70780e+04 1.17906e+02 3.03287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33700e+04 1.19415e+04 -2.72788e+05 1.22641e+04 1.08763e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.38791e+01 -1.28975e+05 5.70573e+03 1.42131e-06 Step Time 282 282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.19550e+03 1.46637e+04 1.70777e+04 1.16962e+02 3.03275e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33682e+04 1.19132e+04 -2.72835e+05 1.22322e+04 1.09253e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.37783e+01 -1.29082e+05 5.73173e+03 1.41963e-06 Step Time 283 283.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.22823e+03 1.46664e+04 1.70771e+04 1.18046e+02 3.02692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33689e+04 1.18865e+04 -2.72886e+05 1.22149e+04 1.09789e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.36885e+01 -1.29146e+05 5.64354e+03 1.41775e-06 Step Time 284 284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.30648e+03 1.46225e+04 1.70767e+04 1.16688e+02 3.02794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33666e+04 1.18578e+04 -2.72935e+05 1.21800e+04 1.10282e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.35856e+01 -1.29227e+05 5.68968e+03 1.40162e-06 Step Time 285 285.00000 Step Time 286 286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.07595e+03 1.46004e+04 1.70764e+04 1.17198e+02 3.02405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33671e+04 1.18440e+04 -2.72960e+05 1.21730e+04 1.10548e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.35417e+01 -1.29528e+05 5.64602e+03 1.41036e-06 Step Time 287 287.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.40176e+03 1.45093e+04 1.70744e+04 1.16384e+02 3.01475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33626e+04 1.17217e+04 -2.73184e+05 1.20539e+04 1.12868e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.31157e+01 -1.29773e+05 5.57218e+03 1.55381e-06 Step Time 288 288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.09068e+03 1.44835e+04 1.70738e+04 1.17224e+02 3.00963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33639e+04 1.17059e+04 -2.73213e+05 1.20476e+04 1.13184e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.30676e+01 -1.30164e+05 5.51334e+03 1.42136e-06 Step Time 289 289.00000 Step Time 290 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.13415e+03 1.44499e+04 1.70735e+04 1.16455e+02 3.00868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33620e+04 1.16773e+04 -2.73265e+05 1.20163e+04 1.13724e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.29709e+01 -1.30270e+05 5.52341e+03 1.41655e-06 Step Time 291 291.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.12684e+03 1.44436e+04 1.70728e+04 1.17208e+02 3.00395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33625e+04 1.16531e+04 -2.73312e+05 1.19995e+04 1.14223e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.28900e+01 -1.30375e+05 5.45788e+03 1.41181e-06 Step Time 292 292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.19844e+03 1.44078e+04 1.70725e+04 1.16188e+02 3.00391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33607e+04 1.16253e+04 -2.73363e+05 1.19669e+04 1.14748e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.27966e+01 -1.30454e+05 5.48288e+03 1.40050e-06 Step Time 293 293.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.20969e+03 1.44115e+04 1.70717e+04 1.17316e+02 2.99822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33615e+04 1.16016e+04 -2.73409e+05 1.19529e+04 1.15256e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.27176e+01 -1.30527e+05 5.39726e+03 1.40193e-06 Step Time 294 294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.33435e+03 1.43723e+04 1.70715e+04 1.15905e+02 2.99944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33590e+04 1.15741e+04 -2.73459e+05 1.19174e+04 1.15774e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.26246e+01 -1.30557e+05 5.44230e+03 1.41770e-06 Step Time 295 295.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.39000e+03 1.43944e+04 1.70706e+04 1.17596e+02 2.99248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33603e+04 1.15516e+04 -2.73506e+05 1.19077e+04 1.16288e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.25471e+01 -1.30563e+05 5.32725e+03 1.40195e-06 Step Time 296 296.00000 Step Time 297 297.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.05105e+03 1.43200e+04 1.70704e+04 1.16138e+02 2.99338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33589e+04 1.15358e+04 -2.73531e+05 1.18867e+04 1.16545e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.25011e+01 -1.31040e+05 5.38801e+03 1.40451e-06 Step Time 298 298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.53897e+03 1.42791e+04 1.70674e+04 1.18266e+02 2.97622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33560e+04 1.13976e+04 -2.73806e+05 1.17636e+04 1.19489e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.20283e+01 -1.31148e+05 5.16861e+03 1.59967e-06 Step Time 299 299.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.08531e+03 1.41791e+04 1.70672e+04 1.15614e+02 2.97790e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33539e+04 1.13793e+04 -2.73836e+05 1.17376e+04 1.19791e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.19808e+01 -1.31778e+05 5.25735e+03 1.42737e-06 Step Time 300 300.00000 Step Time 301 301.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.13983e+03 1.41770e+04 1.70664e+04 1.16457e+02 2.97270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33543e+04 1.13512e+04 -2.73893e+05 1.17170e+04 1.20409e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.18932e+01 -1.31836e+05 5.18246e+03 1.40805e-06 Step Time 302 302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.14469e+03 1.41376e+04 1.70660e+04 1.15346e+02 2.97322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33524e+04 1.13294e+04 -2.73935e+05 1.16889e+04 1.20857e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.18247e+01 -1.31965e+05 5.21878e+03 1.43143e-06 Step Time 303 303.00000 Step Time 304 304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.02701e+03 1.41238e+04 1.70656e+04 1.15790e+02 2.97004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33529e+04 1.13158e+04 -2.73962e+05 1.16805e+04 1.21152e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.17814e+01 -1.32148e+05 5.17990e+03 1.39830e-06 Step Time 305 305.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.19914e+03 1.40721e+04 1.70642e+04 1.15103e+02 2.96559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33497e+04 1.12529e+04 -2.74090e+05 1.16147e+04 1.22526e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.15789e+01 -1.32293e+05 5.15249e+03 1.47887e-06 Step Time 306 306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.04334e+03 1.40576e+04 1.70636e+04 1.15782e+02 2.96146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33505e+04 1.12374e+04 -2.74121e+05 1.16065e+04 1.22868e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.15298e+01 -1.32520e+05 5.10004e+03 1.41274e-06 Step Time 307 307.00000 Step Time 308 308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.04812e+03 1.40296e+04 1.70632e+04 1.15198e+02 2.96073e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33496e+04 1.12170e+04 -2.74162e+05 1.15829e+04 1.23314e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.14673e+01 -1.32631e+05 5.10932e+03 1.44333e-06 Step Time 309 309.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.06890e+03 1.40202e+04 1.70624e+04 1.15784e+02 2.95630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33492e+04 1.11908e+04 -2.74217e+05 1.15623e+04 1.23911e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.13822e+01 -1.32726e+05 5.05045e+03 1.42539e-06 Step Time 310 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.08133e+03 1.39881e+04 1.70620e+04 1.14962e+02 2.95612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33476e+04 1.11700e+04 -2.74260e+05 1.15364e+04 1.24370e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.13174e+01 -1.32838e+05 5.07078e+03 1.42029e-06 Step Time 311 311.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.12580e+03 1.39882e+04 1.70611e+04 1.15852e+02 2.95115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33481e+04 1.11453e+04 -2.74313e+05 1.15191e+04 1.24946e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.12390e+01 -1.32892e+05 4.99734e+03 1.41236e-06 Step Time 312 312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.15642e+03 1.39511e+04 1.70608e+04 1.14695e+02 2.95181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33462e+04 1.11241e+04 -2.74356e+05 1.14904e+04 1.25418e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.11737e+01 -1.32994e+05 5.03346e+03 1.40376e-06 Step Time 313 313.00000 Step Time 314 314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.00582e+03 1.39351e+04 1.70602e+04 1.15138e+02 2.94865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33468e+04 1.11116e+04 -2.74381e+05 1.14834e+04 1.25698e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.11349e+01 -1.33208e+05 4.99645e+03 1.40026e-06 Step Time 315 315.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.22321e+03 1.38758e+04 1.70584e+04 1.14428e+02 2.94284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33431e+04 1.10367e+04 -2.74542e+05 1.14039e+04 1.27450e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.09025e+01 -1.33376e+05 4.95398e+03 1.49458e-06 Step Time 316 316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.02112e+03 1.38577e+04 1.70577e+04 1.15114e+02 2.93872e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33440e+04 1.10224e+04 -2.74572e+05 1.13973e+04 1.27778e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.08574e+01 -1.33649e+05 4.90431e+03 1.42472e-06 Step Time 317 317.00000 Step Time 318 318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.03996e+03 1.38302e+04 1.70573e+04 1.14502e+02 2.93793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33426e+04 1.10015e+04 -2.74617e+05 1.13723e+04 1.28270e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.07950e+01 -1.33752e+05 4.91225e+03 1.40623e-06 Step Time 319 319.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.04907e+03 1.38230e+04 1.70565e+04 1.15109e+02 2.93384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33429e+04 1.09791e+04 -2.74666e+05 1.13555e+04 1.28810e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.07233e+01 -1.33841e+05 4.85687e+03 1.41554e-06 Step Time 320 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.08281e+03 1.37927e+04 1.70561e+04 1.14266e+02 2.93368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33414e+04 1.09584e+04 -2.74711e+05 1.13287e+04 1.29304e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.06628e+01 -1.33933e+05 4.87613e+03 1.41197e-06 Step Time 321 321.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.11195e+03 1.37940e+04 1.70552e+04 1.15183e+02 2.92889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33417e+04 1.09365e+04 -2.74759e+05 1.13146e+04 1.29841e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.05931e+01 -1.33991e+05 4.80534e+03 1.41446e-06 Step Time 322 322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.17578e+03 1.37600e+04 1.70548e+04 1.14008e+02 2.92966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33396e+04 1.09161e+04 -2.74805e+05 1.12851e+04 1.30337e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.05348e+01 -1.34059e+05 4.84026e+03 1.42535e-06 Step Time 323 323.00000 Step Time 324 324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.84611e+02 1.37406e+04 1.70542e+04 1.14437e+02 2.92651e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33403e+04 1.09046e+04 -2.74828e+05 1.12795e+04 1.30604e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.04985e+01 -1.34312e+05 4.80600e+03 1.41382e-06 Step Time 325 325.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.25720e+03 1.36670e+04 1.70515e+04 1.13711e+02 2.91846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33354e+04 1.08098e+04 -2.75044e+05 1.11775e+04 1.32984e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.02115e+01 -1.34540e+05 4.73903e+03 1.52947e-06 Step Time 326 326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.97912e+02 1.36438e+04 1.70508e+04 1.14395e+02 2.91433e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33368e+04 1.07963e+04 -2.75071e+05 1.11726e+04 1.33299e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.01702e+01 -1.34871e+05 4.69375e+03 1.42239e-06 Step Time 327 327.00000 Step Time 328 328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.03428e+03 1.36173e+04 1.70502e+04 1.13746e+02 2.91347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33350e+04 1.07750e+04 -2.75121e+05 1.11461e+04 1.33847e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.01095e+01 -1.34962e+05 4.69951e+03 1.42296e-06 Step Time 329 329.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.02862e+03 1.36110e+04 1.70495e+04 1.14366e+02 2.90962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33355e+04 1.07555e+04 -2.75165e+05 1.11325e+04 1.34341e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 4.00504e+01 -1.35054e+05 4.64783e+03 1.42844e-06 Step Time 330 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.08872e+03 1.35833e+04 1.70490e+04 1.13508e+02 2.90949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33335e+04 1.07353e+04 -2.75213e+05 1.11047e+04 1.34871e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.99928e+01 -1.35120e+05 4.66494e+03 1.40605e-06 Step Time 331 331.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.09849e+03 1.35846e+04 1.70481e+04 1.14435e+02 2.90491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33342e+04 1.07157e+04 -2.75257e+05 1.10935e+04 1.35376e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.99318e+01 -1.35188e+05 4.59774e+03 1.42478e-06 Step Time 332 332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.20333e+03 1.35551e+04 1.70478e+04 1.13258e+02 2.90578e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33322e+04 1.06964e+04 -2.75304e+05 1.10632e+04 1.35897e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.98782e+01 -1.35212e+05 4.62998e+03 1.40440e-06 Step Time 333 333.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.25039e+03 1.35706e+04 1.70467e+04 1.14645e+02 2.90018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33332e+04 1.06768e+04 -2.75348e+05 1.10556e+04 1.36408e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.98150e+01 -1.35224e+05 4.54021e+03 1.43293e-06 Step Time 334 334.00000 Step Time 335 335.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.66038e+02 1.35105e+04 1.70466e+04 1.13427e+02 2.90084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33321e+04 1.06661e+04 -2.75373e+05 1.10379e+04 1.36666e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.97898e+01 -1.35623e+05 4.58724e+03 1.41903e-06 Step Time 336 336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.37847e+03 1.34804e+04 1.70428e+04 1.15103e+02 2.88720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33292e+04 1.05628e+04 -2.75621e+05 1.09397e+04 1.39484e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.94766e+01 -1.35706e+05 4.41258e+03 1.55361e-06 Step Time 337 337.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.97124e+02 1.33995e+04 1.70426e+04 1.12963e+02 2.88846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33275e+04 1.05507e+04 -2.75648e+05 1.09175e+04 1.39786e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.94512e+01 -1.36233e+05 4.48112e+03 1.43993e-06 Step Time 338 338.00000 Step Time 339 339.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.04245e+03 1.33967e+04 1.70416e+04 1.13647e+02 2.88427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33276e+04 1.05283e+04 -2.75701e+05 1.09008e+04 1.40392e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.93871e+01 -1.36286e+05 4.42212e+03 1.42614e-06 Step Time 340 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.04826e+03 1.33658e+04 1.70412e+04 1.12724e+02 2.88457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33259e+04 1.05127e+04 -2.75742e+05 1.08767e+04 1.40844e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.93449e+01 -1.36394e+05 4.44806e+03 1.38356e-06 Step Time 341 341.00000 Step Time 342 342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.47908e+02 1.33531e+04 1.70407e+04 1.13077e+02 2.88201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33260e+04 1.05015e+04 -2.75767e+05 1.08701e+04 1.41135e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.93124e+01 -1.36552e+05 4.41822e+03 1.39611e-06 Step Time 343 343.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.09529e+03 1.33098e+04 1.70390e+04 1.12498e+02 2.87794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33238e+04 1.04517e+04 -2.75893e+05 1.08121e+04 1.42572e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.91703e+01 -1.36689e+05 4.38922e+03 1.46270e-06 Step Time 344 344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.61914e+02 1.32957e+04 1.70383e+04 1.13033e+02 2.87464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33247e+04 1.04387e+04 -2.75922e+05 1.08056e+04 1.42910e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.91315e+01 -1.36887e+05 4.34937e+03 1.42536e-06 Step Time 345 345.00000 Step Time 346 346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.67039e+02 1.32732e+04 1.70379e+04 1.12550e+02 2.87393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33235e+04 1.04234e+04 -2.75961e+05 1.07853e+04 1.43363e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.90896e+01 -1.36982e+05 4.35426e+03 1.43657e-06 Step Time 347 347.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.83812e+02 1.32645e+04 1.70369e+04 1.13016e+02 2.87039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33237e+04 1.04028e+04 -2.76012e+05 1.07686e+04 1.43943e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.90290e+01 -1.37065e+05 4.30842e+03 1.39532e-06 Step Time 348 348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.96020e+02 1.32393e+04 1.70365e+04 1.12341e+02 2.87010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33223e+04 1.03876e+04 -2.76052e+05 1.07464e+04 1.44409e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.89870e+01 -1.37159e+05 4.32143e+03 1.41444e-06 Step Time 349 349.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.03228e+03 1.32378e+04 1.70356e+04 1.13051e+02 2.86614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33226e+04 1.03676e+04 -2.76101e+05 1.07326e+04 1.44971e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.89265e+01 -1.37210e+05 4.26465e+03 1.40308e-06 Step Time 350 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.06082e+03 1.32092e+04 1.70352e+04 1.12111e+02 2.86649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33211e+04 1.03527e+04 -2.76143e+05 1.07079e+04 1.45447e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.88864e+01 -1.37293e+05 4.28911e+03 1.39281e-06 Step Time 351 351.00000 Step Time 352 352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.31402e+02 1.31942e+04 1.70346e+04 1.12451e+02 2.86399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33215e+04 1.03423e+04 -2.76167e+05 1.07023e+04 1.45722e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.88564e+01 -1.37480e+05 4.26169e+03 1.40837e-06 Step Time 353 353.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.11890e+03 1.31430e+04 1.70324e+04 1.11865e+02 2.85854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33183e+04 1.02818e+04 -2.76329e+05 1.06308e+04 1.47588e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.86834e+01 -1.37647e+05 4.21708e+03 1.47634e-06 Step Time 354 354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.44497e+02 1.31252e+04 1.70317e+04 1.12381e+02 2.85530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33191e+04 1.02695e+04 -2.76356e+05 1.06257e+04 1.47912e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.86475e+01 -1.37886e+05 4.18098e+03 1.42957e-06 Step Time 355 355.00000 Step Time 356 356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.62018e+02 1.31033e+04 1.70312e+04 1.11885e+02 2.85449e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33175e+04 1.02538e+04 -2.76400e+05 1.06041e+04 1.48415e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.86046e+01 -1.37975e+05 4.18388e+03 1.42468e-06 Step Time 357 357.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.68521e+02 1.30959e+04 1.70303e+04 1.12353e+02 2.85124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33177e+04 1.02361e+04 -2.76445e+05 1.05907e+04 1.48938e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.85538e+01 -1.38054e+05 4.14171e+03 1.42440e-06 Step Time 358 358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.99521e+02 1.30724e+04 1.70299e+04 1.11682e+02 2.85092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33162e+04 1.02212e+04 -2.76487e+05 1.05676e+04 1.49438e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.85132e+01 -1.38130e+05 4.15264e+03 1.42613e-06 Step Time 359 359.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.02239e+03 1.30713e+04 1.70290e+04 1.12389e+02 2.84719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33170e+04 1.02032e+04 -2.76532e+05 1.05563e+04 1.49963e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.84603e+01 -1.38184e+05 4.09939e+03 1.40976e-06 Step Time 360 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.08025e+03 1.30459e+04 1.70285e+04 1.11463e+02 2.84756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33151e+04 1.01892e+04 -2.76575e+05 1.05310e+04 1.50462e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.84208e+01 -1.38237e+05 4.12126e+03 1.42248e-06 Step Time 361 361.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.13809e+03 1.30558e+04 1.70275e+04 1.12526e+02 2.84310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33161e+04 1.01709e+04 -2.76619e+05 1.05230e+04 1.50986e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.83661e+01 -1.38243e+05 4.05154e+03 1.41247e-06 Step Time 362 362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.25078e+03 1.30283e+04 1.70274e+04 1.11243e+02 2.84447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33133e+04 1.01580e+04 -2.76663e+05 1.04943e+04 1.51485e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.83320e+01 -1.38245e+05 4.08800e+03 1.41181e-06 Step Time 363 363.00000 Step Time 364 364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.13317e+02 1.29947e+04 1.70266e+04 1.11573e+02 2.84129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33145e+04 1.01472e+04 -2.76684e+05 1.04918e+04 1.51746e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.83027e+01 -1.38653e+05 4.06298e+03 1.43083e-06 Step Time 365 365.00000 Step Time 366 366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.01593e+03 1.29566e+04 1.70249e+04 1.11245e+02 2.83752e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33119e+04 1.01073e+04 -2.76800e+05 1.04420e+04 1.53093e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.81892e+01 -1.38802e+05 4.03400e+03 1.44433e-06 Step Time 367 367.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.22866e+02 1.29437e+04 1.70243e+04 1.11622e+02 2.83495e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33125e+04 1.00954e+04 -2.76828e+05 1.04356e+04 1.53432e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.81553e+01 -1.38956e+05 4.00469e+03 1.40668e-06 Step Time 368 368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.07834e+03 1.29233e+04 1.70233e+04 1.11035e+02 2.83343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33107e+04 1.00710e+04 -2.76904e+05 1.04002e+04 1.54314e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.80847e+01 -1.38960e+05 3.99522e+03 1.43520e-06 Step Time 369 369.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.62925e+02 1.29105e+04 1.70226e+04 1.11587e+02 2.83016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33118e+04 1.00572e+04 -2.76935e+05 1.03947e+04 1.54696e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.80457e+01 -1.39141e+05 3.95677e+03 1.39983e-06 Step Time 370 370.00000 Step Time 371 371.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.23563e+02 1.28874e+04 1.70223e+04 1.11064e+02 2.82992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33106e+04 1.00477e+04 -2.76966e+05 1.03783e+04 1.55050e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.80185e+01 -1.39262e+05 3.96718e+03 1.42044e-06 Step Time 372 372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.00629e+03 1.28811e+04 1.70210e+04 1.11611e+02 2.82592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33104e+04 1.00230e+04 -2.77033e+05 1.03576e+04 1.55848e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.79488e+01 -1.39302e+05 3.91469e+03 1.41447e-06 Step Time 373 373.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.57357e+02 1.28526e+04 1.70208e+04 1.10852e+02 2.82599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33092e+04 1.00133e+04 -2.77066e+05 1.03384e+04 1.56235e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.79209e+01 -1.39444e+05 3.93269e+03 1.41301e-06 Step Time 374 374.00000 Step Time 375 375.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.06379e+02 1.28419e+04 1.70201e+04 1.11122e+02 2.82385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33093e+04 1.00020e+04 -2.77094e+05 1.03309e+04 1.56577e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.78894e+01 -1.39554e+05 3.90843e+03 1.42309e-06 Step Time 376 376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.91773e+02 1.28182e+04 1.70192e+04 1.10694e+02 2.82199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33077e+04 9.97913e+03 -2.77167e+05 1.02987e+04 1.57429e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.78229e+01 -1.39625e+05 3.89661e+03 1.41596e-06 Step Time 377 377.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.27373e+02 1.28073e+04 1.70184e+04 1.11095e+02 2.81934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33085e+04 9.96620e+03 -2.77198e+05 1.02917e+04 1.57812e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.77870e+01 -1.39753e+05 3.86534e+03 1.41502e-06 Step Time 378 378.00000 Step Time 379 379.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.04354e+02 1.27888e+04 1.70180e+04 1.10717e+02 2.81885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33074e+04 9.95725e+03 -2.77228e+05 1.02773e+04 1.58159e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.77621e+01 -1.39850e+05 3.86949e+03 1.40322e-06 Step Time 380 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.50881e+02 1.27749e+04 1.70167e+04 1.11064e+02 2.81518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33073e+04 9.93293e+03 -2.77297e+05 1.02550e+04 1.58978e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.76920e+01 -1.39936e+05 3.82567e+03 1.43100e-06 Step Time 381 381.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.21410e+02 1.27526e+04 1.70164e+04 1.10521e+02 2.81491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33061e+04 9.92366e+03 -2.77329e+05 1.02381e+04 1.59358e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.76651e+01 -1.40049e+05 3.83489e+03 1.38692e-06 Step Time 382 382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.99286e+02 1.27490e+04 1.70153e+04 1.11071e+02 2.81136e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33065e+04 9.90250e+03 -2.77387e+05 1.02217e+04 1.60055e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.76064e+01 -1.40072e+05 3.78659e+03 1.40887e-06 Step Time 383 383.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.65402e+02 1.27219e+04 1.70150e+04 1.10313e+02 2.81143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33049e+04 9.89334e+03 -2.77421e+05 1.02021e+04 1.60461e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.75792e+01 -1.40198e+05 3.80330e+03 1.40082e-06 Step Time 384 384.00000 Step Time 385 385.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.92625e+02 1.27097e+04 1.70144e+04 1.10563e+02 2.80938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33056e+04 9.88293e+03 -2.77447e+05 1.01961e+04 1.60775e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.75511e+01 -1.40327e+05 3.78158e+03 1.39727e-06 Step Time 386 386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.00891e+03 1.26849e+04 1.70132e+04 1.10155e+02 2.80712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33036e+04 9.85698e+03 -2.77532e+05 1.01596e+04 1.61793e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.74737e+01 -1.40388e+05 3.76346e+03 1.43525e-06 Step Time 387 387.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.13904e+02 1.26713e+04 1.70125e+04 1.10526e+02 2.80457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33045e+04 9.84467e+03 -2.77561e+05 1.01542e+04 1.62150e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.74408e+01 -1.40545e+05 3.73550e+03 1.40512e-06 Step Time 388 388.00000 Step Time 389 389.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.99348e+02 1.26531e+04 1.70121e+04 1.10152e+02 2.80400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33038e+04 9.83548e+03 -2.77593e+05 1.01388e+04 1.62531e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.74151e+01 -1.40636e+05 3.73806e+03 1.40543e-06 Step Time 390 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.39619e+02 1.26429e+04 1.70110e+04 1.10501e+02 2.80093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33040e+04 9.81535e+03 -2.77648e+05 1.01221e+04 1.63211e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.73594e+01 -1.40701e+05 3.69986e+03 1.41783e-06 Step Time 391 391.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.23289e+02 1.26215e+04 1.70106e+04 1.09972e+02 2.80058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33026e+04 9.80616e+03 -2.77683e+05 1.01045e+04 1.63618e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.73312e+01 -1.40803e+05 3.70728e+03 1.41608e-06 Step Time 392 392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.93047e+02 1.26195e+04 1.70095e+04 1.10518e+02 2.79736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33029e+04 9.78719e+03 -2.77734e+05 1.00917e+04 1.64236e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.72809e+01 -1.40821e+05 3.66292e+03 1.41416e-06 Step Time 393 393.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.79982e+02 1.25946e+04 1.70093e+04 1.09782e+02 2.79741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33014e+04 9.77843e+03 -2.77769e+05 1.00715e+04 1.64663e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.72515e+01 -1.40925e+05 3.67733e+03 1.44006e-06 Step Time 394 394.00000 Step Time 395 395.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.79273e+02 1.25798e+04 1.70087e+04 1.09998e+02 2.79546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33019e+04 9.76838e+03 -2.77792e+05 1.00668e+04 1.64953e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.72272e+01 -1.41080e+05 3.65863e+03 1.41670e-06 Step Time 396 396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.03485e+03 1.25530e+04 1.70072e+04 1.09630e+02 2.79251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33001e+04 9.73726e+03 -2.77896e+05 1.00238e+04 1.66216e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.71348e+01 -1.41135e+05 3.63085e+03 1.42991e-06 Step Time 397 397.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.00512e+02 1.25354e+04 1.70063e+04 1.09950e+02 2.79008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33014e+04 9.72507e+03 -2.77923e+05 1.00197e+04 1.66550e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.71052e+01 -1.41331e+05 3.60706e+03 1.39985e-06 Step Time 398 398.00000 Step Time 399 399.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.97391e+02 1.25178e+04 1.70060e+04 1.09588e+02 2.78940e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33004e+04 9.71543e+03 -2.77958e+05 1.00034e+04 1.66971e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.70753e+01 -1.41414e+05 3.60737e+03 1.40712e-06 Step Time 400 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.28601e+02 1.25095e+04 1.70049e+04 1.09927e+02 2.78670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33009e+04 9.69790e+03 -2.78005e+05 9.99051e+03 1.67556e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.70310e+01 -1.41472e+05 3.57387e+03 1.40672e-06 Step Time 401 401.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.29760e+02 1.24899e+04 1.70047e+04 1.09425e+02 2.78627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32992e+04 9.68875e+03 -2.78041e+05 9.97213e+03 1.67993e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.70005e+01 -1.41556e+05 3.57853e+03 1.40516e-06 Step Time 402 402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.87887e+02 1.24882e+04 1.70034e+04 1.09947e+02 2.78337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.33006e+04 9.67115e+03 -2.78086e+05 9.96225e+03 1.68551e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.69564e+01 -1.41574e+05 3.53843e+03 1.39546e-06 Step Time 403 403.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.00228e+03 1.24668e+04 1.70033e+04 1.09256e+02 2.78333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32985e+04 9.66293e+03 -2.78123e+05 9.94129e+03 1.69000e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.69266e+01 -1.41649e+05 3.54916e+03 1.38450e-06 Step Time 404 404.00000 Step Time 405 405.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.66086e+02 1.24483e+04 1.70026e+04 1.09420e+02 2.78149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32994e+04 9.65308e+03 -2.78144e+05 9.93763e+03 1.69271e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.69043e+01 -1.41840e+05 3.53432e+03 1.38146e-06 Step Time 406 406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.07185e+03 1.24175e+04 1.70007e+04 1.09115e+02 2.77736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32972e+04 9.61351e+03 -2.78278e+05 9.88435e+03 1.70922e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.67862e+01 -1.41898e+05 3.49145e+03 1.43725e-06 Step Time 407 407.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.86873e+02 1.23941e+04 1.69998e+04 1.09351e+02 2.77506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32988e+04 9.60115e+03 -2.78302e+05 9.88147e+03 1.71238e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.67608e+01 -1.42148e+05 3.47359e+03 1.40390e-06 Step Time 408 408.00000 Step Time 409 409.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.98792e+02 1.23777e+04 1.69994e+04 1.09010e+02 2.77421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32972e+04 9.59111e+03 -2.78341e+05 9.86390e+03 1.71709e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.67267e+01 -1.42221e+05 3.47037e+03 1.43251e-06 Step Time 410 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.17824e+02 1.23698e+04 1.69984e+04 1.09317e+02 2.77186e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32976e+04 9.57529e+03 -2.78381e+05 9.85387e+03 1.72224e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.66886e+01 -1.42278e+05 3.44201e+03 1.41630e-06 Step Time 411 411.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.41791e+02 1.23531e+04 1.69980e+04 1.08861e+02 2.77129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32962e+04 9.56638e+03 -2.78419e+05 9.83462e+03 1.72697e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.66572e+01 -1.42339e+05 3.44236e+03 1.42414e-06 Step Time 412 412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.84436e+02 1.23506e+04 1.69969e+04 1.09331e+02 2.76866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32974e+04 9.54961e+03 -2.78460e+05 9.82684e+03 1.73209e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.66187e+01 -1.42367e+05 3.40778e+03 1.41183e-06 Step Time 413 413.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.03453e+03 1.23341e+04 1.69967e+04 1.08720e+02 2.76848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32952e+04 9.54229e+03 -2.78499e+05 9.80525e+03 1.73683e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.65862e+01 -1.42403e+05 3.41267e+03 1.42744e-06 Step Time 414 414.00000 Step Time 415 415.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.52720e+02 1.23104e+04 1.69960e+04 1.08800e+02 2.76675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32964e+04 9.53235e+03 -2.78518e+05 9.80252e+03 1.73937e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.65659e+01 -1.42642e+05 3.40313e+03 1.44029e-06 Step Time 416 416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.12474e+03 1.22705e+04 1.69933e+04 1.08611e+02 2.76054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32937e+04 9.47854e+03 -2.78704e+05 9.73125e+03 1.76274e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.64102e+01 -1.42730e+05 3.33496e+03 1.50377e-06 Step Time 417 417.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.72669e+02 1.22387e+04 1.69923e+04 1.08704e+02 2.75843e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32953e+04 9.46567e+03 -2.78727e+05 9.72940e+03 1.76573e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.63859e+01 -1.43053e+05 3.32604e+03 1.40922e-06 Step Time 418 418.00000 Step Time 419 419.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.04249e+02 1.22245e+04 1.69918e+04 1.08393e+02 2.75735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32939e+04 9.45542e+03 -2.78770e+05 9.71042e+03 1.77103e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.63480e+01 -1.43110e+05 3.31767e+03 1.41199e-06 Step Time 420 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.07673e+02 1.22154e+04 1.69908e+04 1.08630e+02 2.75532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32947e+04 9.44066e+03 -2.78805e+05 9.70256e+03 1.77568e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.63179e+01 -1.43176e+05 3.29571e+03 1.41175e-06 Step Time 421 421.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.61412e+02 1.22032e+04 1.69906e+04 1.08264e+02 2.75453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32932e+04 9.43244e+03 -2.78846e+05 9.68237e+03 1.78078e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.62821e+01 -1.43206e+05 3.28943e+03 1.41810e-06 Step Time 422 422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.84434e+02 1.21980e+04 1.69893e+04 1.08627e+02 2.75227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32944e+04 9.41602e+03 -2.78882e+05 9.67661e+03 1.78554e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.62506e+01 -1.43248e+05 3.26292e+03 1.40610e-06 Step Time 423 423.00000 Step Time 424 424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.41621e+02 1.21710e+04 1.69892e+04 1.08166e+02 2.75185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32933e+04 9.41233e+03 -2.78903e+05 9.66503e+03 1.78803e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.62331e+01 -1.43455e+05 3.27116e+03 1.39321e-06 Step Time 425 425.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.05307e+03 1.21365e+04 1.69857e+04 1.08629e+02 2.74451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32929e+04 9.35446e+03 -2.79083e+05 9.60746e+03 1.81107e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.60853e+01 -1.43583e+05 3.18816e+03 1.52067e-06 Step Time 426 426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.57055e+02 1.21007e+04 1.69856e+04 1.07895e+02 2.74412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32915e+04 9.35111e+03 -2.79106e+05 9.59302e+03 1.81397e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.60611e+01 -1.43858e+05 3.20152e+03 1.41727e-06 Step Time 427 427.00000 Step Time 428 428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.80239e+02 1.20906e+04 1.69846e+04 1.08050e+02 2.74210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32920e+04 9.33550e+03 -2.79148e+05 9.58176e+03 1.81948e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.60291e+01 -1.43915e+05 3.17958e+03 1.41344e-06 Step Time 429 429.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.83171e+02 1.20763e+04 1.69842e+04 1.07759e+02 2.74125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32908e+04 9.32841e+03 -2.79182e+05 9.56548e+03 1.82389e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.59989e+01 -1.43987e+05 3.17499e+03 1.43842e-06 Step Time 430 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.27813e+02 1.20702e+04 1.69832e+04 1.08021e+02 2.73916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32918e+04 9.31213e+03 -2.79224e+05 9.55630e+03 1.82924e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.59667e+01 -1.44017e+05 3.14999e+03 1.43144e-06 Step Time 431 431.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.42060e+02 1.20560e+04 1.69830e+04 1.07637e+02 2.73848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32900e+04 9.30647e+03 -2.79259e+05 9.53794e+03 1.83374e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.59364e+01 -1.44079e+05 3.14718e+03 1.43077e-06 Step Time 432 432.00000 Step Time 433 433.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.30521e+02 1.20378e+04 1.69823e+04 1.07648e+02 2.73723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32909e+04 9.29707e+03 -2.79279e+05 9.53443e+03 1.83636e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.59209e+01 -1.44242e+05 3.14074e+03 1.40838e-06 Step Time 434 434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.99104e+02 1.20080e+04 1.69802e+04 1.07527e+02 2.73251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32887e+04 9.26076e+03 -2.79417e+05 9.48287e+03 1.85413e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.58090e+01 -1.44337e+05 3.08990e+03 1.46867e-06 Step Time 435 435.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.46841e+02 1.19840e+04 1.69793e+04 1.07517e+02 2.73104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32899e+04 9.24870e+03 -2.79440e+05 9.47981e+03 1.85719e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.57931e+01 -1.44551e+05 3.08436e+03 1.43820e-06 Step Time 436 436.00000 Step Time 437 437.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.57398e+02 1.19716e+04 1.69788e+04 1.07337e+02 2.72988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32889e+04 9.24067e+03 -2.79477e+05 9.46380e+03 1.86198e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.57619e+01 -1.44617e+05 3.07439e+03 1.40772e-06 Step Time 438 438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.72213e+02 1.19613e+04 1.69779e+04 1.07451e+02 2.72820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32897e+04 9.22629e+03 -2.79514e+05 9.45470e+03 1.86691e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.57338e+01 -1.44674e+05 3.05761e+03 1.39354e-06 Step Time 439 439.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.92974e+02 1.19499e+04 1.69775e+04 1.07233e+02 2.72714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32884e+04 9.21977e+03 -2.79552e+05 9.43760e+03 1.87166e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.57023e+01 -1.44728e+05 3.04784e+03 1.41133e-06 Step Time 440 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.27277e+02 1.19424e+04 1.69763e+04 1.07418e+02 2.72540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32895e+04 9.20403e+03 -2.79589e+05 9.43013e+03 1.87661e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.56779e+01 -1.44763e+05 3.02927e+03 1.41970e-06 Step Time 441 441.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.69893e+02 1.19331e+04 1.69762e+04 1.07152e+02 2.72447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32874e+04 9.19961e+03 -2.79625e+05 9.41122e+03 1.88134e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.56437e+01 -1.44792e+05 3.01928e+03 1.42815e-06 Step Time 442 442.00000 Step Time 443 443.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.18864e+02 1.19097e+04 1.69754e+04 1.07055e+02 2.72338e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32888e+04 9.18988e+03 -2.79644e+05 9.40839e+03 1.88381e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.56325e+01 -1.44999e+05 3.01883e+03 1.41374e-06 Step Time 444 444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 1.04726e+03 1.18699e+04 1.69724e+04 1.07097e+02 2.71645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32860e+04 9.14022e+03 -2.79839e+05 9.33802e+03 1.90926e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.54776e+01 -1.45135e+05 2.94079e+03 1.53027e-06 Step Time 445 445.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.35332e+02 1.18373e+04 1.69713e+04 1.06878e+02 2.71529e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32873e+04 9.12724e+03 -2.79860e+05 9.33572e+03 1.91220e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.54673e+01 -1.45417e+05 2.94571e+03 1.43376e-06 Step Time 446 446.00000 Step Time 447 447.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.61936e+02 1.18272e+04 1.69709e+04 1.06763e+02 2.71384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32863e+04 9.11940e+03 -2.79902e+05 9.31856e+03 1.91754e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.54339e+01 -1.45470e+05 2.92989e+03 1.39304e-06 Step Time 448 448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.65424e+02 1.18152e+04 1.69698e+04 1.06772e+02 2.71256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32872e+04 9.10559e+03 -2.79934e+05 9.31116e+03 1.92203e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.54152e+01 -1.45533e+05 2.92049e+03 1.40920e-06 Step Time 449 449.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.10827e+02 1.18084e+04 1.69696e+04 1.06685e+02 2.71118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32857e+04 9.10010e+03 -2.79974e+05 9.29316e+03 1.92713e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.53784e+01 -1.45560e+05 2.90284e+03 1.41931e-06 Step Time 450 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.31779e+02 1.17977e+04 1.69683e+04 1.06716e+02 2.70993e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32867e+04 9.08424e+03 -2.80008e+05 9.28730e+03 1.93175e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.53627e+01 -1.45607e+05 2.89377e+03 1.43589e-06 Step Time 451 451.00000 Step Time 452 452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.08686e+02 1.17776e+04 1.69683e+04 1.06473e+02 2.70909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32858e+04 9.08217e+03 -2.80027e+05 9.27721e+03 1.93422e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.53431e+01 -1.45783e+05 2.89203e+03 1.41350e-06 Step Time 453 453.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.92556e+02 1.17453e+04 1.69649e+04 1.06666e+02 2.70353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32858e+04 9.03531e+03 -2.80183e+05 9.22883e+03 1.95504e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.52353e+01 -1.45889e+05 2.83337e+03 1.47662e-06 Step Time 454 454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.22193e+02 1.17190e+04 1.69649e+04 1.06283e+02 2.70251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32846e+04 9.03400e+03 -2.80205e+05 9.21629e+03 1.95791e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.52109e+01 -1.46124e+05 2.83230e+03 1.40556e-06 Step Time 455 455.00000 Step Time 456 456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.42808e+02 1.17071e+04 1.69638e+04 1.06269e+02 2.70112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32853e+04 9.01995e+03 -2.80244e+05 9.20602e+03 1.96317e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.51883e+01 -1.46180e+05 2.82056e+03 1.38193e-06 Step Time 457 457.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.44853e+02 1.16974e+04 1.69636e+04 1.06190e+02 2.69984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32839e+04 9.01498e+03 -2.80278e+05 9.19141e+03 1.96759e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.51582e+01 -1.46244e+05 2.80717e+03 1.38321e-06 Step Time 458 458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.84580e+02 1.16874e+04 1.69623e+04 1.06203e+02 2.69858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32850e+04 8.99983e+03 -2.80315e+05 9.18270e+03 1.97274e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.51385e+01 -1.46276e+05 2.79612e+03 1.43367e-06 Step Time 459 459.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.96061e+02 1.16795e+04 1.69622e+04 1.06125e+02 2.69724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32832e+04 8.99677e+03 -2.80350e+05 9.16649e+03 1.97722e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.51064e+01 -1.46330e+05 2.78020e+03 1.41264e-06 Step Time 460 460.00000 Step Time 461 461.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.99586e+02 1.16603e+04 1.69615e+04 1.05968e+02 2.69656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32843e+04 8.98756e+03 -2.80369e+05 9.16295e+03 1.97975e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.50980e+01 -1.46477e+05 2.78234e+03 1.39560e-06 Step Time 462 462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.47316e+02 1.16330e+04 1.69592e+04 1.06071e+02 2.69140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32821e+04 8.95548e+03 -2.80509e+05 9.11297e+03 1.99854e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.49954e+01 -1.46587e+05 2.72356e+03 1.48700e-06 Step Time 463 463.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.14350e+02 1.16068e+04 1.69582e+04 1.05785e+02 2.69075e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32836e+04 8.94336e+03 -2.80531e+05 9.10958e+03 2.00152e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.49872e+01 -1.46783e+05 2.73077e+03 1.44464e-06 Step Time 464 464.00000 Step Time 465 465.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.22802e+02 1.15980e+04 1.69578e+04 1.05775e+02 2.68927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32826e+04 8.93728e+03 -2.80567e+05 9.09513e+03 2.00633e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.49556e+01 -1.46843e+05 2.71413e+03 1.43829e-06 Step Time 466 466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.37557e+02 1.15853e+04 1.69567e+04 1.05693e+02 2.68828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32837e+04 8.92399e+03 -2.80602e+05 9.08650e+03 2.01107e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.49395e+01 -1.46898e+05 2.70832e+03 1.40676e-06 Step Time 467 467.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.54652e+02 1.15788e+04 1.69565e+04 1.05720e+02 2.68671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32824e+04 8.91977e+03 -2.80637e+05 9.07123e+03 2.01581e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.49066e+01 -1.46944e+05 2.68868e+03 1.41295e-06 Step Time 468 468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.87989e+02 1.15668e+04 1.69552e+04 1.05616e+02 2.68589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32835e+04 8.90466e+03 -2.80671e+05 9.06393e+03 2.02059e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.48948e+01 -1.46981e+05 2.68522e+03 1.39851e-06 Step Time 469 469.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.23932e+02 1.15644e+04 1.69551e+04 1.05705e+02 2.68417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32814e+04 8.90306e+03 -2.80706e+05 9.04720e+03 2.02528e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.48569e+01 -1.47004e+05 2.66040e+03 1.38711e-06 Step Time 470 470.00000 Step Time 471 471.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.89200e+02 1.15394e+04 1.69543e+04 1.05407e+02 2.68373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32826e+04 8.89325e+03 -2.80724e+05 9.04425e+03 2.02769e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.48527e+01 -1.47195e+05 2.66957e+03 1.41554e-06 Step Time 472 472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.98430e+02 1.15031e+04 1.69508e+04 1.05745e+02 2.67626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32801e+04 8.84901e+03 -2.80923e+05 8.97538e+03 2.05469e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.47111e+01 -1.47344e+05 2.58208e+03 1.50006e-06 Step Time 473 473.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.05405e+02 1.14669e+04 1.69497e+04 1.05167e+02 2.67605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32819e+04 8.83550e+03 -2.80942e+05 8.97263e+03 2.05754e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.47095e+01 -1.47608e+05 2.60189e+03 1.40400e-06 Step Time 474 474.00000 Step Time 475 475.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.28393e+02 1.14610e+04 1.69493e+04 1.05259e+02 2.67422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32806e+04 8.82990e+03 -2.80982e+05 8.95712e+03 2.06287e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.46745e+01 -1.47655e+05 2.57833e+03 1.39974e-06 Step Time 476 476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.34717e+02 1.14459e+04 1.69482e+04 1.05032e+02 2.67370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32817e+04 8.81661e+03 -2.81013e+05 8.94989e+03 2.06721e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.46659e+01 -1.47716e+05 2.58112e+03 1.39905e-06 Step Time 477 477.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.74545e+02 1.14449e+04 1.69480e+04 1.05242e+02 2.67170e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32801e+04 8.81381e+03 -2.81051e+05 8.93403e+03 2.07226e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.46268e+01 -1.47737e+05 2.55170e+03 1.41254e-06 Step Time 478 478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.99298e+02 1.14289e+04 1.69466e+04 1.04929e+02 2.67148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32818e+04 8.79792e+03 -2.81082e+05 8.92786e+03 2.07675e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.46233e+01 -1.47781e+05 2.55978e+03 1.39156e-06 Step Time 479 479.00000 Step Time 480 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.79412e+02 1.14136e+04 1.69466e+04 1.04891e+02 2.67018e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32809e+04 8.79734e+03 -2.81101e+05 8.91910e+03 2.07919e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.46009e+01 -1.47946e+05 2.54878e+03 1.40050e-06 Step Time 481 481.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.59601e+02 1.13824e+04 1.69431e+04 1.04851e+02 2.66611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32814e+04 8.75733e+03 -2.81240e+05 8.87641e+03 2.09863e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.45255e+01 -1.48025e+05 2.50942e+03 1.45365e-06 Step Time 482 482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.92248e+02 1.13628e+04 1.69432e+04 1.04788e+02 2.66440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32799e+04 8.75792e+03 -2.81261e+05 8.86554e+03 2.10147e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.44941e+01 -1.48246e+05 2.49495e+03 1.40245e-06 Step Time 483 483.00000 Step Time 484 484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.14570e+02 1.13488e+04 1.69421e+04 1.04601e+02 2.66368e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32806e+04 8.74479e+03 -2.81298e+05 8.85587e+03 2.10654e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.44818e+01 -1.48297e+05 2.49293e+03 1.38945e-06 Step Time 485 485.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.13865e+02 1.13437e+04 1.69418e+04 1.04741e+02 2.66195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32795e+04 8.74182e+03 -2.81330e+05 8.84291e+03 2.11091e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.44492e+01 -1.48354e+05 2.47057e+03 1.38704e-06 Step Time 486 486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.56041e+02 1.13301e+04 1.69405e+04 1.04500e+02 2.66151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32807e+04 8.72717e+03 -2.81365e+05 8.83444e+03 2.11591e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.44407e+01 -1.48384e+05 2.47294e+03 1.40684e-06 Step Time 487 487.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.63045e+02 1.13286e+04 1.69404e+04 1.04738e+02 2.65947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32788e+04 8.72650e+03 -2.81399e+05 8.82017e+03 2.12032e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.44024e+01 -1.48430e+05 2.44371e+03 1.43024e-06 Step Time 488 488.00000 Step Time 489 489.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.72293e+02 1.13070e+04 1.69397e+04 1.04391e+02 2.65935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32799e+04 8.71718e+03 -2.81416e+05 8.81653e+03 2.12279e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.44019e+01 -1.48573e+05 2.45497e+03 1.41564e-06 Step Time 490 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.15112e+02 1.12857e+04 1.69371e+04 1.04766e+02 2.65394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32781e+04 8.68995e+03 -2.81553e+05 8.76954e+03 2.14190e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.43043e+01 -1.48671e+05 2.38841e+03 1.47457e-06 Step Time 491 491.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.88317e+02 1.12553e+04 1.69360e+04 1.04170e+02 2.65413e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32799e+04 8.67727e+03 -2.81573e+05 8.76578e+03 2.14482e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.43063e+01 -1.48863e+05 2.40916e+03 1.43601e-06 Step Time 492 492.00000 Step Time 493 493.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.94262e+02 1.12502e+04 1.69356e+04 1.04337e+02 2.65230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32785e+04 8.67307e+03 -2.81609e+05 8.75287e+03 2.14957e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.42748e+01 -1.48918e+05 2.38578e+03 1.43668e-06 Step Time 494 494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.12667e+02 1.12350e+04 1.69345e+04 1.04055e+02 2.65200e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32799e+04 8.66017e+03 -2.81640e+05 8.74457e+03 2.15418e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.42678e+01 -1.48967e+05 2.39062e+03 1.41545e-06 Step Time 495 495.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.26055e+02 1.12338e+04 1.69342e+04 1.04337e+02 2.64990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32783e+04 8.65821e+03 -2.81674e+05 8.73105e+03 2.15884e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.42312e+01 -1.49008e+05 2.36060e+03 1.41732e-06 Step Time 496 496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.65248e+02 1.12178e+04 1.69329e+04 1.03940e+02 2.65001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32798e+04 8.64307e+03 -2.81706e+05 8.72375e+03 2.16350e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.42297e+01 -1.49039e+05 2.37202e+03 1.40633e-06 Step Time 497 497.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.95732e+02 1.12228e+04 1.69329e+04 1.04399e+02 2.64746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32775e+04 8.64417e+03 -2.81740e+05 8.70928e+03 2.16811e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.41858e+01 -1.49055e+05 2.33175e+03 1.42544e-06 Step Time 498 498.00000 Step Time 499 499.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.62982e+02 1.11940e+04 1.69320e+04 1.03869e+02 2.64767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32790e+04 8.63387e+03 -2.81756e+05 8.70601e+03 2.17046e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.41898e+01 -1.49245e+05 2.35151e+03 1.40370e-06 Step Time 500 500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.77665e+02 1.11681e+04 1.69282e+04 1.04588e+02 2.64008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32768e+04 8.59666e+03 -2.81949e+05 8.64202e+03 2.19757e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.40569e+01 -1.49362e+05 2.25546e+03 1.53746e-06 Step Time 501 501.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.82401e+02 1.11253e+04 1.69269e+04 1.03589e+02 2.64085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32786e+04 8.58190e+03 -2.81967e+05 8.63859e+03 2.20037e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.40669e+01 -1.49635e+05 2.29160e+03 1.39772e-06 Step Time 502 502.00000 Step Time 503 503.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.03248e+02 1.11242e+04 1.69264e+04 1.03906e+02 2.63862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32776e+04 8.57846e+03 -2.82004e+05 8.62488e+03 2.20560e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.40286e+01 -1.49673e+05 2.25976e+03 1.41314e-06 Step Time 504 504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.15193e+02 1.11058e+04 1.69253e+04 1.03431e+02 2.63890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32787e+04 8.56509e+03 -2.82034e+05 8.61766e+03 2.20984e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.40306e+01 -1.49729e+05 2.27482e+03 1.40547e-06 Step Time 505 505.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.52343e+02 1.11114e+04 1.69251e+04 1.03959e+02 2.63624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32770e+04 8.56484e+03 -2.82070e+05 8.60386e+03 2.21479e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.39861e+01 -1.49740e+05 2.23277e+03 1.41875e-06 Step Time 506 506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.87005e+02 1.10905e+04 1.69236e+04 1.03287e+02 2.63714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32786e+04 8.54841e+03 -2.82099e+05 8.59735e+03 2.21918e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.39963e+01 -1.49778e+05 2.25812e+03 1.41017e-06 Step Time 507 507.00000 Step Time 508 508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.53364e+02 1.10783e+04 1.69236e+04 1.03445e+02 2.63531e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32773e+04 8.54911e+03 -2.82117e+05 8.58975e+03 2.22158e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.39686e+01 -1.49951e+05 2.23824e+03 1.40519e-06 Step Time 509 509.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.55070e+02 1.10485e+04 1.69198e+04 1.03203e+02 2.63248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32784e+04 8.51262e+03 -2.82250e+05 8.54996e+03 2.24066e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.39117e+01 -1.49992e+05 2.21407e+03 1.47135e-06 Step Time 510 510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.66964e+02 1.10333e+04 1.69200e+04 1.03441e+02 2.63000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32769e+04 8.51491e+03 -2.82270e+05 8.54073e+03 2.24342e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.38725e+01 -1.50226e+05 2.18669e+03 1.41247e-06 Step Time 511 511.00000 Step Time 512 512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.95555e+02 1.10176e+04 1.69187e+04 1.03069e+02 2.62992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32779e+04 8.50213e+03 -2.82305e+05 8.53135e+03 2.24842e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.38687e+01 -1.50270e+05 2.19417e+03 1.40651e-06 Step Time 513 513.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.90061e+02 1.10173e+04 1.69185e+04 1.03437e+02 2.62772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32762e+04 8.50114e+03 -2.82335e+05 8.52000e+03 2.25268e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.38314e+01 -1.50322e+05 2.16255e+03 1.39574e-06 Step Time 514 514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.42595e+02 1.10008e+04 1.69171e+04 1.02934e+02 2.62816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32779e+04 8.48644e+03 -2.82368e+05 8.51157e+03 2.25760e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.38363e+01 -1.50341e+05 2.17803e+03 1.41223e-06 Step Time 515 515.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.43004e+02 1.10060e+04 1.69171e+04 1.03506e+02 2.62537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32759e+04 8.48820e+03 -2.82400e+05 8.49933e+03 2.26190e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.37899e+01 -1.50382e+05 2.13492e+03 1.40879e-06 Step Time 516 516.00000 Step Time 517 517.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.48572e+02 1.09804e+04 1.69161e+04 1.02943e+02 2.62584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32772e+04 8.47837e+03 -2.82416e+05 8.49539e+03 2.26433e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.37963e+01 -1.50531e+05 2.15598e+03 1.39881e-06 Step Time 518 518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.92262e+02 1.09705e+04 1.69137e+04 1.03610e+02 2.62056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32756e+04 8.45800e+03 -2.82541e+05 8.45505e+03 2.28211e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.37061e+01 -1.50590e+05 2.08509e+03 1.45070e-06 Step Time 519 519.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.63462e+02 1.09354e+04 1.69124e+04 1.02716e+02 2.62155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32772e+04 8.44496e+03 -2.82558e+05 8.45086e+03 2.28491e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.37185e+01 -1.50788e+05 2.11835e+03 1.39480e-06 Step Time 520 520.00000 Step Time 521 521.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.69665e+02 1.09341e+04 1.69120e+04 1.03050e+02 2.61944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32762e+04 8.44197e+03 -2.82593e+05 8.43908e+03 2.28975e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.36836e+01 -1.50835e+05 2.08862e+03 1.40274e-06 Step Time 522 522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.84268e+02 1.09167e+04 1.69108e+04 1.02588e+02 2.61976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32775e+04 8.42997e+03 -2.82622e+05 8.43129e+03 2.29404e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.36856e+01 -1.50886e+05 2.10287e+03 1.39600e-06 Step Time 523 523.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.01141e+02 1.09206e+04 1.69106e+04 1.03104e+02 2.61718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32759e+04 8.42933e+03 -2.82657e+05 8.41918e+03 2.29884e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.36439e+01 -1.50916e+05 2.06371e+03 1.42245e-06 Step Time 524 524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.28768e+02 1.09001e+04 1.69091e+04 1.02441e+02 2.61812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32776e+04 8.41495e+03 -2.82685e+05 8.41192e+03 2.30317e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.36528e+01 -1.50958e+05 2.08800e+03 1.41350e-06 Step Time 525 525.00000 Step Time 526 526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.38418e+02 1.08930e+04 1.69090e+04 1.02667e+02 2.61641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32767e+04 8.41536e+03 -2.82702e+05 8.40547e+03 2.30553e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.36269e+01 -1.51081e+05 2.06734e+03 1.42182e-06 Step Time 527 527.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.66601e+02 1.08584e+04 1.69052e+04 1.02310e+02 2.61381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32774e+04 8.38235e+03 -2.82831e+05 8.36698e+03 2.32426e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.35763e+01 -1.51191e+05 2.04749e+03 1.44994e-06 Step Time 528 528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.46337e+02 1.08510e+04 1.69053e+04 1.02654e+02 2.61149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32760e+04 8.38405e+03 -2.82851e+05 8.35918e+03 2.32704e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.35384e+01 -1.51348e+05 2.01871e+03 1.42247e-06 Step Time 529 529.00000 Step Time 530 530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.63502e+02 1.08357e+04 1.69042e+04 1.02283e+02 2.61148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32769e+04 8.37308e+03 -2.82883e+05 8.35015e+03 2.33173e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.35337e+01 -1.51399e+05 2.02659e+03 1.41226e-06 Step Time 531 531.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.60122e+02 1.08355e+04 1.69037e+04 1.02647e+02 2.60938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32759e+04 8.37147e+03 -2.82913e+05 8.33978e+03 2.33609e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.35006e+01 -1.51447e+05 1.99676e+03 1.36632e-06 Step Time 532 532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.90048e+02 1.08184e+04 1.69025e+04 1.02142e+02 2.60986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32774e+04 8.35891e+03 -2.82945e+05 8.33132e+03 2.34074e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.35019e+01 -1.51487e+05 2.01202e+03 1.39975e-06 Step Time 533 533.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.91015e+02 1.08229e+04 1.69022e+04 1.02694e+02 2.60723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32756e+04 8.35945e+03 -2.82975e+05 8.32045e+03 2.34511e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.34597e+01 -1.51526e+05 1.97228e+03 1.40326e-06 Step Time 534 534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.44577e+02 1.08036e+04 1.69007e+04 1.01991e+02 2.60838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32774e+04 8.34462e+03 -2.83005e+05 8.31271e+03 2.34974e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.34729e+01 -1.51543e+05 1.99800e+03 1.39911e-06 Step Time 535 535.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.57423e+02 1.08157e+04 1.69009e+04 1.02823e+02 2.60500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32751e+04 8.34847e+03 -2.83038e+05 8.30130e+03 2.35412e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.34196e+01 -1.51562e+05 1.94360e+03 1.39912e-06 Step Time 536 536.00000 Step Time 537 537.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.33161e+02 1.07844e+04 1.68999e+04 1.02070e+02 2.60590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32765e+04 8.33798e+03 -2.83051e+05 8.29751e+03 2.35642e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.34320e+01 -1.51745e+05 1.97311e+03 1.38240e-06 Step Time 538 538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.07651e+02 1.07755e+04 1.68965e+04 1.03011e+02 2.59958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32743e+04 8.31505e+03 -2.83204e+05 8.25029e+03 2.37856e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.33230e+01 -1.51811e+05 1.88645e+03 1.46099e-06 Step Time 539 539.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.50555e+02 1.07334e+04 1.68951e+04 1.01816e+02 2.60115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32763e+04 8.30105e+03 -2.83221e+05 8.24596e+03 2.38127e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.33434e+01 -1.52044e+05 1.93083e+03 1.40496e-06 Step Time 540 540.00000 Step Time 541 541.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.60519e+02 1.07354e+04 1.68947e+04 1.02272e+02 2.59877e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32753e+04 8.29921e+03 -2.83256e+05 8.23479e+03 2.38623e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.33054e+01 -1.52083e+05 1.89602e+03 1.42743e-06 Step Time 542 542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.75562e+02 1.07162e+04 1.68934e+04 1.01659e+02 2.59961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32768e+04 8.28731e+03 -2.83283e+05 8.22731e+03 2.39037e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.33131e+01 -1.52133e+05 1.91748e+03 1.42637e-06 Step Time 543 543.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.96066e+02 1.07247e+04 1.68932e+04 1.02354e+02 2.59666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32752e+04 8.28819e+03 -2.83316e+05 8.21625e+03 2.39514e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.32673e+01 -1.52151e+05 1.87125e+03 1.43771e-06 Step Time 544 544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.28691e+02 1.07016e+04 1.68917e+04 1.01490e+02 2.59826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32769e+04 8.27354e+03 -2.83344e+05 8.20902e+03 2.39939e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.32852e+01 -1.52190e+05 1.90501e+03 1.44580e-06 Step Time 545 545.00000 Step Time 546 546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.23618e+02 1.06957e+04 1.68916e+04 1.01812e+02 2.59625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32759e+04 8.27476e+03 -2.83361e+05 8.20320e+03 2.40171e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.32560e+01 -1.52325e+05 1.88013e+03 1.41922e-06 Step Time 547 547.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.75786e+02 1.06640e+04 1.68877e+04 1.01363e+02 2.59437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32767e+04 8.24386e+03 -2.83487e+05 8.16615e+03 2.42047e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.32102e+01 -1.52402e+05 1.86743e+03 1.45725e-06 Step Time 548 548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.32709e+02 1.06577e+04 1.68878e+04 1.01850e+02 2.59163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32753e+04 8.24659e+03 -2.83507e+05 8.15927e+03 2.42318e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.31705e+01 -1.52579e+05 1.83275e+03 1.40909e-06 Step Time 549 549.00000 Step Time 550 550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.55344e+02 1.06418e+04 1.68866e+04 1.01384e+02 2.59199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32762e+04 8.23578e+03 -2.83538e+05 8.15039e+03 2.42790e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.31710e+01 -1.52623e+05 1.84521e+03 1.41064e-06 Step Time 551 551.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.48704e+02 1.06446e+04 1.68862e+04 1.01869e+02 2.58963e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32748e+04 8.23541e+03 -2.83567e+05 8.14101e+03 2.43212e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.31344e+01 -1.52668e+05 1.81082e+03 1.39074e-06 Step Time 552 552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.87102e+02 1.06264e+04 1.68848e+04 1.01229e+02 2.59059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32762e+04 8.22291e+03 -2.83597e+05 8.13263e+03 2.43677e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.31428e+01 -1.52698e+05 1.83257e+03 1.40704e-06 Step Time 553 553.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.84579e+02 1.06348e+04 1.68847e+04 1.01956e+02 2.58757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32744e+04 8.22500e+03 -2.83628e+05 8.12299e+03 2.44103e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.30956e+01 -1.52735e+05 1.78592e+03 1.41540e-06 Step Time 554 554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.51877e+02 1.06139e+04 1.68831e+04 1.01061e+02 2.58937e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32764e+04 8.20990e+03 -2.83657e+05 8.11521e+03 2.44562e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.31171e+01 -1.52739e+05 1.82065e+03 1.42609e-06 Step Time 555 555.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.61865e+02 1.06317e+04 1.68832e+04 1.02142e+02 2.58539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32739e+04 8.21564e+03 -2.83688e+05 8.10513e+03 2.44991e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.30558e+01 -1.52751e+05 1.75600e+03 1.40579e-06 Step Time 556 556.00000 Step Time 557 557.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.20156e+02 1.05955e+04 1.68822e+04 1.01210e+02 2.58672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32756e+04 8.20451e+03 -2.83702e+05 8.10115e+03 2.45219e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.30738e+01 -1.52957e+05 1.79332e+03 1.40273e-06 Step Time 558 558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 9.24906e+02 1.05998e+04 1.68790e+04 1.02432e+02 2.58055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 8.18725e+03 -2.83844e+05 8.05920e+03 2.47307e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.29732e+01 -1.52958e+05 1.70187e+03 1.46171e-06 Step Time 559 559.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.42378e+02 1.05509e+04 1.68777e+04 1.00954e+02 2.58272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32754e+04 8.17219e+03 -2.83860e+05 8.05454e+03 2.47574e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.29983e+01 -1.53223e+05 1.75716e+03 1.41497e-06 Step Time 560 560.00000 Step Time 561 561.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.52940e+02 1.05564e+04 1.68773e+04 1.01542e+02 2.58010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32743e+04 8.17172e+03 -2.83894e+05 8.04448e+03 2.48058e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.29569e+01 -1.53254e+05 1.71734e+03 1.39520e-06 Step Time 562 562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.72800e+02 1.05355e+04 1.68759e+04 1.00792e+02 2.58143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32756e+04 8.15963e+03 -2.83919e+05 8.03707e+03 2.48468e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.29703e+01 -1.53299e+05 1.74557e+03 1.41548e-06 Step Time 563 563.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.95658e+02 1.05488e+04 1.68758e+04 1.01674e+02 2.57808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32740e+04 8.16206e+03 -2.83953e+05 8.02720e+03 2.48936e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.29207e+01 -1.53308e+05 1.69185e+03 1.40512e-06 Step Time 564 564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.37060e+02 1.05232e+04 1.68742e+04 1.00608e+02 2.58033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32761e+04 8.14700e+03 -2.83979e+05 8.01992e+03 2.49355e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.29459e+01 -1.53338e+05 1.73507e+03 1.38516e-06 Step Time 565 565.00000 Step Time 566 566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.10469e+02 1.05177e+04 1.68742e+04 1.01024e+02 2.57798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32747e+04 8.14888e+03 -2.83995e+05 8.01466e+03 2.49583e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.29138e+01 -1.53493e+05 1.70593e+03 1.37151e-06 Step Time 567 567.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.94708e+02 1.04898e+04 1.68702e+04 1.00498e+02 2.57682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32764e+04 8.11952e+03 -2.84119e+05 7.97901e+03 2.51463e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.28844e+01 -1.53528e+05 1.69979e+03 1.45150e-06 Step Time 568 568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.22219e+02 1.04842e+04 1.68702e+04 1.01135e+02 2.57357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32747e+04 8.12324e+03 -2.84139e+05 7.97286e+03 2.51729e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.28375e+01 -1.53732e+05 1.65877e+03 1.42043e-06 Step Time 569 569.00000 Step Time 570 570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.50084e+02 1.04676e+04 1.68689e+04 1.00562e+02 2.57432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32756e+04 8.11248e+03 -2.84168e+05 7.96429e+03 2.52196e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.28412e+01 -1.53770e+05 1.67629e+03 1.39802e-06 Step Time 571 571.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.41970e+02 1.04734e+04 1.68687e+04 1.01181e+02 2.57168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32741e+04 8.11329e+03 -2.84198e+05 7.95580e+03 2.52610e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.28030e+01 -1.53812e+05 1.63664e+03 1.41006e-06 Step Time 572 572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.88859e+02 1.04540e+04 1.68673e+04 1.00394e+02 2.57315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32757e+04 8.10061e+03 -2.84227e+05 7.94760e+03 2.53067e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.28166e+01 -1.53834e+05 1.66537e+03 1.41062e-06 Step Time 573 573.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.85846e+02 1.04669e+04 1.68672e+04 1.01310e+02 2.56968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32734e+04 8.10418e+03 -2.84257e+05 7.93894e+03 2.53487e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.27668e+01 -1.53863e+05 1.61082e+03 1.41785e-06 Step Time 574 574.00000 Step Time 575 575.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.07649e+02 1.04412e+04 1.68664e+04 1.00578e+02 2.57082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32749e+04 8.09533e+03 -2.84270e+05 7.93477e+03 2.53712e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.27806e+01 -1.53992e+05 1.63950e+03 1.40066e-06 Step Time 576 576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.23246e+02 1.04363e+04 1.68632e+04 1.01440e+02 2.56536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 8.07858e+03 -2.84402e+05 7.89704e+03 2.55687e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26937e+01 -1.54075e+05 1.56319e+03 1.48186e-06 Step Time 577 577.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.21071e+02 1.04014e+04 1.68620e+04 1.00327e+02 2.56720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32749e+04 8.06675e+03 -2.84418e+05 7.89219e+03 2.55951e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.27154e+01 -1.54243e+05 1.60583e+03 1.40632e-06 Step Time 578 578.00000 Step Time 579 579.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.23430e+02 1.04045e+04 1.68614e+04 1.00811e+02 2.56491e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32738e+04 8.06549e+03 -2.84450e+05 7.88302e+03 2.56423e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26812e+01 -1.54283e+05 1.57230e+03 1.41697e-06 Step Time 580 580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.39683e+02 1.03866e+04 1.68602e+04 1.00180e+02 2.56594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32751e+04 8.05530e+03 -2.84476e+05 7.87559e+03 2.56828e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26903e+01 -1.54327e+05 1.59469e+03 1.40114e-06 Step Time 581 581.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.47983e+02 1.03955e+04 1.68599e+04 1.00904e+02 2.56305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32734e+04 8.05631e+03 -2.84507e+05 7.86667e+03 2.57287e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26494e+01 -1.54353e+05 1.54986e+03 1.42494e-06 Step Time 582 582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.78935e+02 1.03734e+04 1.68584e+04 1.00006e+02 2.56485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32752e+04 8.04374e+03 -2.84533e+05 7.85921e+03 2.57701e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26698e+01 -1.54389e+05 1.58474e+03 1.42259e-06 Step Time 583 583.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.00152e+02 1.03913e+04 1.68584e+04 1.01076e+02 2.56108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32731e+04 8.04794e+03 -2.84564e+05 7.85047e+03 2.58149e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26159e+01 -1.54390e+05 1.52326e+03 1.40377e-06 Step Time 584 584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.60781e+02 1.03640e+04 1.68567e+04 9.98028e+01 2.56402e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32754e+04 8.03209e+03 -2.84590e+05 7.84302e+03 2.58569e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26502e+01 -1.54403e+05 1.57585e+03 1.40725e-06 Step Time 585 585.00000 Step Time 586 586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.98485e+02 1.03573e+04 1.68567e+04 1.00303e+02 2.56130e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32738e+04 8.03473e+03 -2.84605e+05 7.83839e+03 2.58789e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26153e+01 -1.54592e+05 1.54285e+03 1.39309e-06 Step Time 587 587.00000 Step Time 588 588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.49301e+02 1.03363e+04 1.68544e+04 9.99324e+01 2.56079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32748e+04 8.01877e+03 -2.84674e+05 7.81884e+03 2.59844e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.26006e+01 -1.54668e+05 1.54436e+03 1.40522e-06 Step Time 589 589.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.02623e+02 1.03376e+04 1.68542e+04 1.00393e+02 2.55869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32736e+04 8.01972e+03 -2.84693e+05 7.81321e+03 2.60132e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.25717e+01 -1.54741e+05 1.51468e+03 1.41901e-06 Step Time 590 590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.80090e+02 1.03210e+04 1.68524e+04 9.97806e+01 2.55938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32750e+04 8.00618e+03 -2.84740e+05 7.79999e+03 2.60857e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.25739e+01 -1.54752e+05 1.53050e+03 1.42862e-06 Step Time 591 591.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.19058e+02 1.03254e+04 1.68524e+04 1.00461e+02 2.55650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 8.00880e+03 -2.84762e+05 7.79377e+03 2.61177e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.25341e+01 -1.54839e+05 1.48918e+03 1.40656e-06 Step Time 592 592.00000 Step Time 593 593.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.07005e+02 1.03089e+04 1.68514e+04 9.99373e+01 2.55733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32741e+04 8.00110e+03 -2.84781e+05 7.78827e+03 2.61476e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.25434e+01 -1.54899e+05 1.50817e+03 1.42877e-06 Step Time 594 594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.37158e+02 1.03138e+04 1.68506e+04 1.00531e+02 2.55457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32729e+04 7.99851e+03 -2.84826e+05 7.77572e+03 2.62150e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.25018e+01 -1.54927e+05 1.46670e+03 1.42038e-06 Step Time 595 595.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.24193e+02 1.02924e+04 1.68495e+04 9.97701e+01 2.55595e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32746e+04 7.98867e+03 -2.84846e+05 7.76967e+03 2.62479e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.25176e+01 -1.54996e+05 1.49570e+03 1.41235e-06 Step Time 596 596.00000 Step Time 597 597.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.95762e+02 1.02930e+04 1.68492e+04 1.00128e+02 2.55425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32737e+04 7.98868e+03 -2.84865e+05 7.76425e+03 2.62765e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.24940e+01 -1.55051e+05 1.47194e+03 1.42133e-06 Step Time 598 598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.41050e+02 1.02764e+04 1.68475e+04 9.96527e+01 2.55447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32742e+04 7.97661e+03 -2.84912e+05 7.75106e+03 2.63489e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.24908e+01 -1.55095e+05 1.48154e+03 1.42321e-06 Step Time 599 599.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.03569e+02 1.02793e+04 1.68473e+04 1.00176e+02 2.55217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32730e+04 7.97776e+03 -2.84933e+05 7.74511e+03 2.63807e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.24598e+01 -1.55159e+05 1.44875e+03 1.40430e-06 Step Time 600 600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.73492e+02 1.02631e+04 1.68456e+04 9.95020e+01 2.55327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32742e+04 7.96557e+03 -2.84972e+05 7.73437e+03 2.64403e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.24695e+01 -1.55166e+05 1.47013e+03 1.39676e-06 Step Time 601 601.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.25968e+02 1.02702e+04 1.68455e+04 1.00272e+02 2.55019e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.96862e+03 -2.84995e+05 7.72795e+03 2.64746e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.24271e+01 -1.55236e+05 1.42453e+03 1.40574e-06 Step Time 602 602.00000 Step Time 603 603.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.99528e+02 1.02519e+04 1.68446e+04 9.96817e+01 2.55119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32737e+04 7.96104e+03 -2.85011e+05 7.72303e+03 2.65012e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.24385e+01 -1.55309e+05 1.44691e+03 1.39349e-06 Step Time 604 604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.48858e+02 1.02576e+04 1.68434e+04 1.00353e+02 2.54801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32722e+04 7.95738e+03 -2.85068e+05 7.70755e+03 2.65869e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.23910e+01 -1.55334e+05 1.39910e+03 1.41626e-06 Step Time 605 605.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.15920e+02 1.02331e+04 1.68423e+04 9.94903e+01 2.54961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32734e+04 7.94743e+03 -2.85086e+05 7.70201e+03 2.66168e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.24098e+01 -1.55424e+05 1.43266e+03 1.40203e-06 Step Time 606 606.00000 Step Time 607 607.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.94763e+02 1.02349e+04 1.68419e+04 9.98944e+01 2.54774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.94747e+03 -2.85108e+05 7.69609e+03 2.66493e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.23833e+01 -1.55474e+05 1.40617e+03 1.40278e-06 Step Time 608 608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.33190e+02 1.02193e+04 1.68405e+04 9.93654e+01 2.54837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32734e+04 7.93718e+03 -2.85143e+05 7.68590e+03 2.67057e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.23875e+01 -1.55507e+05 1.42126e+03 1.41713e-06 Step Time 609 609.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.06504e+02 1.02243e+04 1.68402e+04 9.99579e+01 2.54591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32718e+04 7.93860e+03 -2.85167e+05 7.67960e+03 2.67407e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.23532e+01 -1.55561e+05 1.38487e+03 1.40871e-06 Step Time 610 610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.67020e+02 1.02072e+04 1.68387e+04 9.92024e+01 2.54735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 7.92717e+03 -2.85198e+05 7.67048e+03 2.67918e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.23665e+01 -1.55568e+05 1.41151e+03 1.39786e-06 Step Time 611 611.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.35721e+02 1.02176e+04 1.68386e+04 1.00074e+02 2.54401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32715e+04 7.93083e+03 -2.85224e+05 7.66392e+03 2.68285e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.23215e+01 -1.55621e+05 1.36100e+03 1.39787e-06 Step Time 612 612.00000 Step Time 613 613.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.92504e+02 1.01968e+04 1.68377e+04 9.94081e+01 2.54519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.92320e+03 -2.85238e+05 7.65941e+03 2.68525e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.23357e+01 -1.55710e+05 1.38705e+03 1.42339e-06 Step Time 614 614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.63911e+02 1.02023e+04 1.68359e+04 1.00166e+02 2.54140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.91766e+03 -2.85313e+05 7.63930e+03 2.69670e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22767e+01 -1.55739e+05 1.33080e+03 1.43302e-06 Step Time 615 615.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.07663e+02 1.01739e+04 1.68348e+04 9.91821e+01 2.54323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32731e+04 7.90747e+03 -2.85329e+05 7.63412e+03 2.69945e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22980e+01 -1.55854e+05 1.36941e+03 1.41589e-06 Step Time 616 616.00000 Step Time 617 617.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.95259e+02 1.01770e+04 1.68345e+04 9.96371e+01 2.54120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32723e+04 7.90755e+03 -2.85355e+05 7.62760e+03 2.70318e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22704e+01 -1.55897e+05 1.33979e+03 1.42886e-06 Step Time 618 618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.25091e+02 1.01611e+04 1.68331e+04 9.90404e+01 2.54216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 7.89823e+03 -2.85383e+05 7.61925e+03 2.70783e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22766e+01 -1.55929e+05 1.35958e+03 1.40426e-06 Step Time 619 619.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.11426e+02 1.01685e+04 1.68328e+04 9.97080e+01 2.53948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32722e+04 7.89997e+03 -2.85410e+05 7.61265e+03 2.71169e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22404e+01 -1.55970e+05 1.31918e+03 1.41840e-06 Step Time 620 620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.60165e+02 1.01495e+04 1.68313e+04 9.88585e+01 2.54123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32734e+04 7.88889e+03 -2.85436e+05 7.60458e+03 2.71618e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22571e+01 -1.55984e+05 1.35106e+03 1.42004e-06 Step Time 621 621.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.48405e+02 1.01639e+04 1.68313e+04 9.98444e+01 2.53765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32714e+04 7.89321e+03 -2.85463e+05 7.59800e+03 2.72011e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22095e+01 -1.56015e+05 1.29505e+03 1.41255e-06 Step Time 622 622.00000 Step Time 623 623.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.85655e+02 1.01400e+04 1.68303e+04 9.90908e+01 2.53898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.88538e+03 -2.85476e+05 7.59386e+03 2.72230e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.22247e+01 -1.56126e+05 1.32509e+03 1.40236e-06 Step Time 624 624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.82179e+02 1.01423e+04 1.68275e+04 9.99367e+01 2.53421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32708e+04 7.87587e+03 -2.85585e+05 7.56508e+03 2.73910e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.21506e+01 -1.56181e+05 1.25584e+03 1.43522e-06 Step Time 625 625.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.98896e+02 1.01094e+04 1.68263e+04 9.88056e+01 2.53628e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32724e+04 7.86527e+03 -2.85600e+05 7.56022e+03 2.74164e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.21739e+01 -1.56326e+05 1.30018e+03 1.37249e-06 Step Time 626 626.00000 Step Time 627 627.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.97035e+02 1.01140e+04 1.68259e+04 9.93141e+01 2.53404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32717e+04 7.86527e+03 -2.85629e+05 7.55298e+03 2.74599e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.21421e+01 -1.56362e+05 1.26687e+03 1.40186e-06 Step Time 628 628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.16207e+02 1.00969e+04 1.68246e+04 9.86381e+01 2.53528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32726e+04 7.85636e+03 -2.85652e+05 7.54591e+03 2.74996e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.21538e+01 -1.56398e+05 1.29130e+03 1.39738e-06 Step Time 629 629.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.18203e+02 1.01071e+04 1.68243e+04 9.93946e+01 2.53237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32712e+04 7.85840e+03 -2.85681e+05 7.53897e+03 2.75422e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.21128e+01 -1.56424e+05 1.24622e+03 1.42312e-06 Step Time 630 630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.52308e+02 1.00856e+04 1.68228e+04 9.84339e+01 2.53445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32729e+04 7.84730e+03 -2.85704e+05 7.53176e+03 2.75823e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.21336e+01 -1.56451e+05 1.28380e+03 1.40598e-06 Step Time 631 631.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.63923e+02 1.01046e+04 1.68227e+04 9.95512e+01 2.53059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32709e+04 7.85227e+03 -2.85734e+05 7.52516e+03 2.76244e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.20826e+01 -1.56456e+05 1.22144e+03 1.39959e-06 Step Time 632 632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.27088e+02 1.00775e+04 1.68210e+04 9.81913e+01 2.53387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 7.83802e+03 -2.85756e+05 7.51781e+03 2.76649e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.21180e+01 -1.56461e+05 1.27778e+03 1.42322e-06 Step Time 633 633.00000 Step Time 634 634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.76544e+02 1.00736e+04 1.68211e+04 9.87660e+01 2.53108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32720e+04 7.84108e+03 -2.85771e+05 7.51436e+03 2.76856e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.20846e+01 -1.56634e+05 1.24289e+03 1.39984e-06 Step Time 635 635.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.94312e+02 1.00474e+04 1.68160e+04 9.80009e+01 2.53064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32732e+04 7.81472e+03 -2.85906e+05 7.47802e+03 2.79018e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.20600e+01 -1.56643e+05 1.24350e+03 1.47919e-06 Step Time 636 636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.88160e+02 1.00440e+04 1.68162e+04 9.88858e+01 2.52675e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.81979e+03 -2.85924e+05 7.47409e+03 2.79261e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.20104e+01 -1.56873e+05 1.19399e+03 1.39493e-06 Step Time 637 637.00000 Step Time 638 638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.27161e+02 1.00274e+04 1.68148e+04 9.81308e+01 2.52808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.81015e+03 -2.85950e+05 7.46618e+03 2.79722e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.20222e+01 -1.56894e+05 1.21876e+03 1.38017e-06 Step Time 639 639.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.09589e+02 1.00375e+04 1.68147e+04 9.89261e+01 2.52510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32707e+04 7.81306e+03 -2.85976e+05 7.46038e+03 2.80092e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19819e+01 -1.56934e+05 1.17299e+03 1.39957e-06 Step Time 640 640.00000 Step Time 641 641.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.76093e+02 1.00197e+04 1.68138e+04 9.83205e+01 2.52616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32717e+04 7.80664e+03 -2.85989e+05 7.45643e+03 2.80314e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19936e+01 -1.57008e+05 1.19592e+03 1.40762e-06 Step Time 642 642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.29825e+02 1.00195e+04 1.68114e+04 9.89113e+01 2.52238e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32708e+04 7.79894e+03 -2.86076e+05 7.43431e+03 2.81680e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19370e+01 -1.57076e+05 1.14171e+03 1.45618e-06 Step Time 643 643.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.85406e+02 9.99516e+03 1.68104e+04 9.80387e+01 2.52406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32720e+04 7.79036e+03 -2.86091e+05 7.42962e+03 2.81936e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19541e+01 -1.57172e+05 1.17579e+03 1.39609e-06 Step Time 644 644.00000 Step Time 645 645.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.79248e+02 9.99783e+03 1.68099e+04 9.84444e+01 2.52219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32714e+04 7.78990e+03 -2.86116e+05 7.42340e+03 2.82333e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19284e+01 -1.57210e+05 1.14842e+03 1.39004e-06 Step Time 646 646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.97008e+02 9.98319e+03 1.68087e+04 9.78869e+01 2.52311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.78211e+03 -2.86141e+05 7.41644e+03 2.82743e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19350e+01 -1.57246e+05 1.16682e+03 1.39752e-06 Step Time 647 647.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.91305e+02 9.99007e+03 1.68083e+04 9.84901e+01 2.52070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32711e+04 7.78320e+03 -2.86168e+05 7.41024e+03 2.83143e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19028e+01 -1.57279e+05 1.12992e+03 1.41129e-06 Step Time 648 648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.20877e+02 9.97200e+03 1.68070e+04 9.77011e+01 2.52230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32724e+04 7.77375e+03 -2.86191e+05 7.40326e+03 2.83550e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19174e+01 -1.57306e+05 1.15909e+03 1.40246e-06 Step Time 649 649.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.18566e+02 9.98522e+03 1.68068e+04 9.85927e+01 2.51908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32709e+04 7.77703e+03 -2.86219e+05 7.39727e+03 2.83950e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.18748e+01 -1.57329e+05 1.10835e+03 1.44030e-06 Step Time 650 650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.69733e+02 9.96262e+03 1.68053e+04 9.74768e+01 2.52166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.76515e+03 -2.86242e+05 7.39020e+03 2.84357e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.19027e+01 -1.57341e+05 1.15289e+03 1.43199e-06 Step Time 651 651.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.77643e+02 9.98599e+03 1.68053e+04 9.87924e+01 2.51732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32700e+04 7.77179e+03 -2.86269e+05 7.38447e+03 2.84755e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.18451e+01 -1.57341e+05 1.08189e+03 1.42220e-06 Step Time 652 652.00000 Step Time 653 653.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.70540e+02 9.95342e+03 1.68043e+04 9.77847e+01 2.51918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32718e+04 7.76272e+03 -2.86280e+05 7.38057e+03 2.84959e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.18667e+01 -1.57503e+05 1.12321e+03 1.38780e-06 Step Time 654 654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.30495e+02 9.96177e+03 1.68003e+04 9.89816e+01 2.51321e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32700e+04 7.75097e+03 -2.86424e+05 7.34488e+03 2.87245e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17757e+01 -1.57534e+05 1.03155e+03 1.49835e-06 Step Time 655 655.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.86984e+02 9.91660e+03 1.67990e+04 9.74220e+01 2.51604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32722e+04 7.73848e+03 -2.86436e+05 7.34009e+03 2.87484e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.18071e+01 -1.57750e+05 1.09216e+03 1.39684e-06 Step Time 656 656.00000 Step Time 657 657.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.97527e+02 9.92587e+03 1.67984e+04 9.80991e+01 2.51339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32708e+04 7.73950e+03 -2.86467e+05 7.33303e+03 2.87955e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17704e+01 -1.57770e+05 1.05040e+03 1.38836e-06 Step Time 658 658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.10361e+02 9.90522e+03 1.67972e+04 9.72110e+01 2.51527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32724e+04 7.73012e+03 -2.86487e+05 7.32691e+03 2.88310e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17881e+01 -1.57812e+05 1.08522e+03 1.41578e-06 Step Time 659 659.00000 Step Time 660 660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.63853e+02 9.90696e+03 1.67970e+04 9.76336e+01 2.51347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32715e+04 7.73142e+03 -2.86502e+05 7.32367e+03 2.88533e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17661e+01 -1.57876e+05 1.05978e+03 1.41470e-06 Step Time 661 661.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.31526e+02 9.88710e+03 1.67943e+04 9.70239e+01 2.51362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32726e+04 7.71731e+03 -2.86572e+05 7.30526e+03 2.89683e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17544e+01 -1.57932e+05 1.06799e+03 1.40304e-06 Step Time 662 662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.68612e+02 9.89102e+03 1.67942e+04 9.76440e+01 2.51113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.71985e+03 -2.86589e+05 7.30155e+03 2.89941e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17236e+01 -1.58012e+05 1.03207e+03 1.39330e-06 Step Time 663 663.00000 Step Time 664 664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.77078e+02 9.87825e+03 1.67931e+04 9.71722e+01 2.51187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32718e+04 7.71350e+03 -2.86610e+05 7.29563e+03 2.90302e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17277e+01 -1.58050e+05 1.04735e+03 1.40544e-06 Step Time 665 665.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.76435e+02 9.88307e+03 1.67926e+04 9.76644e+01 2.50976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32709e+04 7.71357e+03 -2.86639e+05 7.28917e+03 2.90738e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.16980e+01 -1.58083e+05 1.01529e+03 1.43072e-06 Step Time 666 666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.90992e+02 9.86697e+03 1.67915e+04 9.69994e+01 2.51106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32722e+04 7.70581e+03 -2.86660e+05 7.28300e+03 2.91108e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.17089e+01 -1.58118e+05 1.03945e+03 1.38684e-06 Step Time 667 667.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.94047e+02 9.87722e+03 1.67911e+04 9.77326e+01 2.50831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32707e+04 7.70772e+03 -2.86687e+05 7.27689e+03 2.91531e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.16728e+01 -1.58140e+05 9.96121e+02 1.41877e-06 Step Time 668 668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.20136e+02 9.85664e+03 1.67898e+04 9.67915e+01 2.51039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32724e+04 7.69794e+03 -2.86709e+05 7.27046e+03 2.91909e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.16913e+01 -1.58171e+05 1.03315e+03 1.39624e-06 Step Time 669 669.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.32005e+02 9.87521e+03 1.67896e+04 9.78751e+01 2.50674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32703e+04 7.70259e+03 -2.86737e+05 7.26484e+03 2.92323e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.16446e+01 -1.58174e+05 9.73296e+02 1.41913e-06 Step Time 670 670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.80766e+02 9.84866e+03 1.67881e+04 9.65424e+01 2.50998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.68989e+03 -2.86757e+05 7.25813e+03 2.92707e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.16764e+01 -1.58188e+05 1.02856e+03 1.39488e-06 Step Time 671 671.00000 Step Time 672 672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.59334e+02 9.84771e+03 1.67881e+04 9.71419e+01 2.50735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32714e+04 7.69290e+03 -2.86772e+05 7.25523e+03 2.92910e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.16454e+01 -1.58328e+05 9.93830e+02 1.40239e-06 Step Time 673 673.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.35705e+02 9.82515e+03 1.67837e+04 9.63319e+01 2.50765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32730e+04 7.67197e+03 -2.86882e+05 7.22669e+03 2.94748e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.16268e+01 -1.58336e+05 1.00223e+03 1.45783e-06 Step Time 674 674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.69595e+02 9.82569e+03 1.67839e+04 9.72350e+01 2.50395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.67690e+03 -2.86899e+05 7.22340e+03 2.94987e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.15819e+01 -1.58521e+05 9.52586e+02 1.43367e-06 Step Time 675 675.00000 Step Time 676 676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.99750e+02 9.80978e+03 1.67826e+04 9.65120e+01 2.50534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32723e+04 7.66856e+03 -2.86924e+05 7.21652e+03 2.95416e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.15913e+01 -1.58545e+05 9.77701e+02 1.40995e-06 Step Time 677 677.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.87665e+02 9.82035e+03 1.67824e+04 9.72896e+01 2.50251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32706e+04 7.67142e+03 -2.86948e+05 7.21141e+03 2.95785e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.15545e+01 -1.58577e+05 9.33228e+02 1.42450e-06 Step Time 678 678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.36951e+02 9.80067e+03 1.67810e+04 9.62923e+01 2.50478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32723e+04 7.66115e+03 -2.86971e+05 7.20454e+03 2.96202e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.15753e+01 -1.58586e+05 9.72147e+02 1.42479e-06 Step Time 679 679.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.28245e+02 9.81918e+03 1.67809e+04 9.74400e+01 2.50093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32702e+04 7.66669e+03 -2.86998e+05 7.19952e+03 2.96577e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.15268e+01 -1.58607e+05 9.09828e+02 1.41776e-06 Step Time 680 680.00000 Step Time 681 681.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.59044e+02 9.79352e+03 1.67800e+04 9.65843e+01 2.50260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32715e+04 7.65912e+03 -2.87008e+05 7.19584e+03 2.96783e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.15434e+01 -1.58722e+05 9.44944e+02 1.39775e-06 Step Time 682 682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.66377e+02 9.80226e+03 1.67770e+04 9.75346e+01 2.49798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32705e+04 7.65263e+03 -2.87115e+05 7.17061e+03 2.98506e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14688e+01 -1.58751e+05 8.71944e+02 1.45099e-06 Step Time 683 683.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.73091e+02 9.76664e+03 1.67759e+04 9.62580e+01 2.50049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32724e+04 7.64223e+03 -2.87127e+05 7.16619e+03 2.98746e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14942e+01 -1.58903e+05 9.23388e+02 1.42008e-06 Step Time 684 684.00000 Step Time 685 685.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.73818e+02 9.77397e+03 1.67754e+04 9.68482e+01 2.49818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.64332e+03 -2.87154e+05 7.16018e+03 2.99172e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14627e+01 -1.58930e+05 8.87120e+02 1.42629e-06 Step Time 686 686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.91464e+02 9.75636e+03 1.67742e+04 9.60771e+01 2.49981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32726e+04 7.63518e+03 -2.87174e+05 7.15424e+03 2.99538e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14743e+01 -1.58964e+05 9.16984e+02 1.38009e-06 Step Time 687 687.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.97756e+02 9.77015e+03 1.67739e+04 9.69512e+01 2.49676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32710e+04 7.63846e+03 -2.87202e+05 7.14865e+03 2.99953e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14359e+01 -1.58977e+05 8.67233e+02 1.37073e-06 Step Time 688 688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.29878e+02 9.74731e+03 1.67725e+04 9.58531e+01 2.49934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.62799e+03 -2.87222e+05 7.14242e+03 3.00327e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14584e+01 -1.59002e+05 9.12215e+02 1.38989e-06 Step Time 689 689.00000 Step Time 690 690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.51813e+02 9.74851e+03 1.67724e+04 9.63732e+01 2.49718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32717e+04 7.63038e+03 -2.87236e+05 7.13965e+03 3.00529e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14324e+01 -1.59096e+05 8.82159e+02 1.39996e-06 Step Time 691 691.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.64122e+02 9.72554e+03 1.67687e+04 9.56375e+01 2.49732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32728e+04 7.61309e+03 -2.87333e+05 7.11497e+03 3.02183e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.14099e+01 -1.59147e+05 8.89539e+02 1.43710e-06 Step Time 692 692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.57855e+02 9.72889e+03 1.67687e+04 9.64088e+01 2.49429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.61706e+03 -2.87351e+05 7.11181e+03 3.02420e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.13743e+01 -1.59271e+05 8.46642e+02 1.41268e-06 Step Time 693 693.00000 Step Time 694 694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.77151e+02 9.71483e+03 1.67676e+04 9.58138e+01 2.49537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32724e+04 7.61008e+03 -2.87373e+05 7.10547e+03 3.02829e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.13794e+01 -1.59300e+05 8.66973e+02 1.39936e-06 Step Time 695 695.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.69147e+02 9.72287e+03 1.67671e+04 9.64469e+01 2.49299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.61203e+03 -2.87398e+05 7.10039e+03 3.03203e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.13480e+01 -1.59331e+05 8.29410e+02 1.42278e-06 Step Time 696 696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.00543e+02 9.70526e+03 1.67659e+04 9.56175e+01 2.49480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32728e+04 7.60345e+03 -2.87420e+05 7.09406e+03 3.03605e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.13610e+01 -1.59353e+05 8.61236e+02 1.42453e-06 Step Time 697 697.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.94889e+02 9.71970e+03 1.67657e+04 9.65534e+01 2.49157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32710e+04 7.60758e+03 -2.87445e+05 7.08917e+03 3.03982e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.13214e+01 -1.59374e+05 8.09028e+02 1.39670e-06 Step Time 698 698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.48061e+02 9.69741e+03 1.67642e+04 9.53844e+01 2.49441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32732e+04 7.59662e+03 -2.87465e+05 7.08272e+03 3.04380e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.13451e+01 -1.59378e+05 8.57124e+02 1.39524e-06 Step Time 699 699.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.51066e+02 9.72196e+03 1.67642e+04 9.67633e+01 2.49000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32706e+04 7.60400e+03 -2.87493e+05 7.07803e+03 3.04759e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.12908e+01 -1.59380e+05 7.83628e+02 1.41006e-06 Step Time 700 700.00000 Step Time 701 701.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.51250e+02 9.69012e+03 1.67633e+04 9.57330e+01 2.49202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.59551e+03 -2.87502e+05 7.07447e+03 3.04957e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.13115e+01 -1.59531e+05 8.27091e+02 1.40386e-06 Step Time 702 702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 8.03247e+02 9.70500e+03 1.67598e+04 9.69461e+01 2.48674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32705e+04 7.58975e+03 -2.87628e+05 7.04603e+03 3.06987e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.12225e+01 -1.59532e+05 7.40175e+02 1.46717e-06 Step Time 703 703.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.68169e+02 9.66068e+03 1.67585e+04 9.53791e+01 2.48977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.57789e+03 -2.87636e+05 7.04167e+03 3.07219e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.12530e+01 -1.59733e+05 8.03667e+02 1.39650e-06 Step Time 704 704.00000 Step Time 705 705.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.76673e+02 9.67116e+03 1.67581e+04 9.60893e+01 2.48717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32713e+04 7.58002e+03 -2.87665e+05 7.03574e+03 3.07663e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.12191e+01 -1.59750e+05 7.61254e+02 1.41119e-06 Step Time 706 706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.91211e+02 9.65097e+03 1.67569e+04 9.51720e+01 2.48924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32727e+04 7.57137e+03 -2.87683e+05 7.03024e+03 3.08011e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.12366e+01 -1.59786e+05 7.98717e+02 1.38141e-06 Step Time 707 707.00000 Step Time 708 708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.45056e+02 9.65351e+03 1.67568e+04 9.56215e+01 2.48745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32720e+04 7.57322e+03 -2.87698e+05 7.02744e+03 3.08223e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.12136e+01 -1.59847e+05 7.72360e+02 1.38316e-06 Step Time 709 709.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.12009e+02 9.63477e+03 1.67541e+04 9.49824e+01 2.48786e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32729e+04 7.56107e+03 -2.87766e+05 7.01044e+03 3.09398e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.12001e+01 -1.59898e+05 7.83430e+02 1.42083e-06 Step Time 710 710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.49652e+02 9.63976e+03 1.67539e+04 9.56434e+01 2.48535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32717e+04 7.56423e+03 -2.87783e+05 7.00726e+03 3.09644e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.11689e+01 -1.59975e+05 7.45930e+02 1.42385e-06 Step Time 711 711.00000 Step Time 712 712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.58688e+02 9.62746e+03 1.67529e+04 9.51522e+01 2.48621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.55856e+03 -2.87803e+05 7.00199e+03 3.10000e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.11719e+01 -1.60008e+05 7.63007e+02 1.40136e-06 Step Time 713 713.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.57308e+02 9.63343e+03 1.67524e+04 9.56712e+01 2.48416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32717e+04 7.55964e+03 -2.87830e+05 6.99646e+03 3.10413e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.11440e+01 -1.60038e+05 7.30285e+02 1.40045e-06 Step Time 714 714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.72478e+02 9.61762e+03 1.67512e+04 9.49773e+01 2.48559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32726e+04 7.55255e+03 -2.87849e+05 6.99099e+03 3.10775e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.11524e+01 -1.60069e+05 7.56986e+02 1.39758e-06 Step Time 715 715.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.74512e+02 9.62918e+03 1.67510e+04 9.57480e+01 2.48286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32714e+04 7.55549e+03 -2.87875e+05 6.98574e+03 3.11179e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.11177e+01 -1.60087e+05 7.12183e+02 1.41844e-06 Step Time 716 716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.01164e+02 9.60875e+03 1.67496e+04 9.47650e+01 2.48515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32729e+04 7.54639e+03 -2.87894e+05 6.98012e+03 3.11547e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.11366e+01 -1.60112e+05 7.52639e+02 1.39387e-06 Step Time 717 717.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.11636e+02 9.62866e+03 1.67496e+04 9.59017e+01 2.48146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32710e+04 7.55201e+03 -2.87922e+05 6.97517e+03 3.11943e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10900e+01 -1.60114e+05 6.90181e+02 1.42329e-06 Step Time 718 718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.60649e+02 9.60206e+03 1.67480e+04 9.45061e+01 2.48493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 7.53998e+03 -2.87939e+05 6.96929e+03 3.12317e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.11206e+01 -1.60123e+05 7.50278e+02 1.39239e-06 Step Time 719 719.00000 Step Time 720 720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.41393e+02 9.60230e+03 1.67480e+04 9.51575e+01 2.48225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32720e+04 7.54353e+03 -2.87954e+05 6.96677e+03 3.12511e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10909e+01 -1.60258e+05 7.13286e+02 1.38711e-06 Step Time 721 721.00000 Step Time 722 722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.79706e+02 9.58626e+03 1.67459e+04 9.46702e+01 2.48259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 7.53421e+03 -2.88006e+05 6.95384e+03 3.13427e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10794e+01 -1.60311e+05 7.23174e+02 1.39752e-06 Step Time 723 723.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.44415e+02 9.59104e+03 1.67456e+04 9.52038e+01 2.48058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32724e+04 7.53649e+03 -2.88024e+05 6.95046e+03 3.13684e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10547e+01 -1.60363e+05 6.91970e+02 1.38078e-06 Step Time 724 724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 7.02387e+02 9.57620e+03 1.67439e+04 9.44856e+01 2.48190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32737e+04 7.52765e+03 -2.88058e+05 6.94150e+03 3.14316e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10579e+01 -1.60371e+05 7.15603e+02 1.37543e-06 Step Time 725 725.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.56477e+02 9.58483e+03 1.67439e+04 9.52689e+01 2.47907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32721e+04 7.53153e+03 -2.88078e+05 6.93784e+03 3.14602e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10232e+01 -1.60432e+05 6.71516e+02 1.39724e-06 Step Time 726 726.00000 Step Time 727 727.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.48544e+02 9.57043e+03 1.67430e+04 9.47028e+01 2.48022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32730e+04 7.52604e+03 -2.88092e+05 6.93395e+03 3.14864e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10318e+01 -1.60476e+05 6.94102e+02 1.41689e-06 Step Time 728 728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.70171e+02 9.57848e+03 1.67421e+04 9.53191e+01 2.47776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32721e+04 7.52667e+03 -2.88131e+05 6.92580e+03 3.15481e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09967e+01 -1.60496e+05 6.53562e+02 1.41529e-06 Step Time 729 729.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.61324e+02 9.55901e+03 1.67411e+04 9.45041e+01 2.47952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32731e+04 7.51933e+03 -2.88145e+05 6.92144e+03 3.15770e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.10106e+01 -1.60549e+05 6.87269e+02 1.40417e-06 Step Time 730 730.00000 Step Time 731 731.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.40199e+02 9.56251e+03 1.67408e+04 9.49104e+01 2.47792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.52067e+03 -2.88162e+05 6.91805e+03 3.16030e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09906e+01 -1.60587e+05 6.62523e+02 1.43548e-06 Step Time 732 732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.73906e+02 9.54870e+03 1.67392e+04 9.43533e+01 2.47875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32735e+04 7.51313e+03 -2.88195e+05 6.90949e+03 3.16643e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09902e+01 -1.60616e+05 6.79285e+02 1.42836e-06 Step Time 733 733.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.46337e+02 9.55512e+03 1.67391e+04 9.49492e+01 2.47655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32723e+04 7.51566e+03 -2.88214e+05 6.90571e+03 3.16931e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09623e+01 -1.60660e+05 6.44505e+02 1.39202e-06 Step Time 734 734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.98063e+02 9.53986e+03 1.67376e+04 9.41699e+01 2.47821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32737e+04 7.50723e+03 -2.88242e+05 6.89854e+03 3.17444e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09706e+01 -1.60666e+05 6.73698e+02 1.41872e-06 Step Time 735 735.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.63646e+02 9.55105e+03 1.67375e+04 9.50457e+01 2.47516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32719e+04 7.51167e+03 -2.88264e+05 6.89459e+03 3.17754e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09348e+01 -1.60714e+05 6.24572e+02 1.40004e-06 Step Time 736 736.00000 Step Time 737 737.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.43247e+02 9.53464e+03 1.67367e+04 9.44169e+01 2.47647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32731e+04 7.50597e+03 -2.88274e+05 6.89122e+03 3.17986e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09448e+01 -1.60770e+05 6.50654e+02 1.39858e-06 Step Time 738 738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.81818e+02 9.54372e+03 1.67354e+04 9.51034e+01 2.47364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32719e+04 7.50601e+03 -2.88326e+05 6.88037e+03 3.18806e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09032e+01 -1.60788e+05 6.03621e+02 1.41228e-06 Step Time 739 739.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.55389e+02 9.52120e+03 1.67345e+04 9.41923e+01 2.47560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32734e+04 7.49824e+03 -2.88337e+05 6.87654e+03 3.19068e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09190e+01 -1.60858e+05 6.42279e+02 1.38996e-06 Step Time 740 740.00000 Step Time 741 741.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.40654e+02 9.52585e+03 1.67341e+04 9.46445e+01 2.47386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.49971e+03 -2.88358e+05 6.87252e+03 3.19371e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08976e+01 -1.60894e+05 6.14466e+02 1.38801e-06 Step Time 742 742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.68340e+02 9.51211e+03 1.67328e+04 9.40417e+01 2.47499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32734e+04 7.49274e+03 -2.88382e+05 6.86603e+03 3.19845e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.09011e+01 -1.60917e+05 6.36106e+02 1.36905e-06 Step Time 743 743.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.50324e+02 9.52048e+03 1.67325e+04 9.47065e+01 2.47260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32723e+04 7.49566e+03 -2.88405e+05 6.86186e+03 3.20167e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08715e+01 -1.60953e+05 5.97269e+02 1.39570e-06 Step Time 744 744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.93783e+02 9.50381e+03 1.67311e+04 9.38516e+01 2.47454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32737e+04 7.48716e+03 -2.88426e+05 6.85580e+03 3.20605e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08846e+01 -1.60960e+05 6.31740e+02 1.39966e-06 Step Time 745 745.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.73854e+02 9.51811e+03 1.67310e+04 9.48289e+01 2.47125e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32721e+04 7.49227e+03 -2.88450e+05 6.85157e+03 3.20942e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08466e+01 -1.60994e+05 5.77011e+02 1.44326e-06 Step Time 746 746.00000 Step Time 747 747.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.38341e+02 9.49924e+03 1.67303e+04 9.41297e+01 2.47270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32733e+04 7.48621e+03 -2.88459e+05 6.84851e+03 3.21151e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08585e+01 -1.61064e+05 6.07016e+02 1.41601e-06 Step Time 748 748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.97344e+02 9.50820e+03 1.67283e+04 9.48915e+01 2.46931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32721e+04 7.48490e+03 -2.88531e+05 6.83309e+03 3.22329e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08078e+01 -1.61090e+05 5.50712e+02 1.43450e-06 Step Time 749 749.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.49398e+02 9.48188e+03 1.67273e+04 9.38670e+01 2.47150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32738e+04 7.47652e+03 -2.88540e+05 6.82957e+03 3.22570e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08257e+01 -1.61183e+05 5.94966e+02 1.41831e-06 Step Time 750 750.00000 Step Time 751 751.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.42806e+02 9.48778e+03 1.67268e+04 9.43716e+01 2.46957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32728e+04 7.47813e+03 -2.88564e+05 6.82491e+03 3.22928e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08004e+01 -1.61213e+05 5.63535e+02 1.43593e-06 Step Time 752 752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.62499e+02 9.47309e+03 1.67257e+04 9.37078e+01 2.47095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32739e+04 7.47129e+03 -2.88583e+05 6.81962e+03 3.23318e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.08092e+01 -1.61238e+05 5.89836e+02 1.41404e-06 Step Time 753 753.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.56689e+02 9.48377e+03 1.67253e+04 9.44526e+01 2.46835e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32726e+04 7.47461e+03 -2.88608e+05 6.81495e+03 3.23682e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.07789e+01 -1.61263e+05 5.46176e+02 1.39721e-06 Step Time 754 754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.89139e+02 9.46496e+03 1.67241e+04 9.35056e+01 2.47056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32742e+04 7.46583e+03 -2.88625e+05 6.80975e+03 3.24067e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.07949e+01 -1.61278e+05 5.86430e+02 1.40566e-06 Step Time 755 755.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.87665e+02 9.48311e+03 1.67240e+04 9.46011e+01 2.46700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32725e+04 7.47171e+03 -2.88653e+05 6.80511e+03 3.24433e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.07533e+01 -1.61292e+05 5.25115e+02 1.42484e-06 Step Time 756 756.00000 Step Time 757 757.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 6.33643e+02 9.46105e+03 1.67231e+04 9.38198e+01 2.46861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Position Rest. 8.32735e+04 7.46518e+03 -2.88661e+05 6.80238e+03 3.24624e+02 Dih. Rest. Potential Pressure (bar) Constr. rmsd 3.07670e+01 -1.61384e+05 5.59560e+02 1.40629e-06 Steepest Descents converged to Fmax < 1000 in 758 steps Potential Energy = -1.6138402e+05 Maximum force = 9.2072650e+02 on atom 2493 Norm of force = 3.5925513e+01 Finished mdrun on rank 0 Thu Mar 9 11:26:47 2023