Log file opened on Tue Jan 6 17:25:46 2015 Host: etna.ii.uib.no pid: 15629 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG :-) G R O M A C S (-: S C A M O R G :-) VERSION 4.6.6 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program 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. :-) mdrun (-: ++++ 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 --- -------- -------- Input Parameters: integrator = steep nsteps = 50000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 1 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 1000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 1000 nstxtcout = 0 init-t = 0 delta-t = 0.001 xtcprec = 1000 fourierspacing = 0.12 nkx = 56 nky = 56 nkz = 104 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = No bPrintNHChains = FALSE nsttcouple = -1 epc = No epctype = Isotropic nstpcouple = -1 tau-p = 1 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} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 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 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Cut-off vdw-modifier = None rvdw-switch = 0 rvdw = 1.2 epsilon-r = 1 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 1000 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 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} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 124125 ref-t: 0 tau-t: 0 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 8 nodes Dynamic load balancing: no Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.424 nm, LJ-14, atoms 27 35 multi-body bonded interactions: 0.424 nm, Proper Dih., atoms 27 35 Minimum cell size due to bonded interactions: 0.466 nm Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Optimizing the DD grid for 8 cells with a minimum initial size of 0.466 nm The maximum allowed number of cells is: X 13 Y 13 Z 26 Domain decomposition grid 8 x 1 x 1, separate PME nodes 0 PME domain decomposition: 8 x 1 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 8 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Will do PME sum in reciprocal space. ++++ 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 --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ12. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time Pinning threads with an auto-selected logical core stride of 1 ++++ 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 --- -------- -------- Linking all bonded interactions to atoms There are 103645 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The initial number of communication pulses is: X 2 The initial domain decomposition cell size is: X 0.80 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 0.804 nm Making 1D domain decomposition grid 8 x 1 x 1, home cell index 0 0 0 Initiating Steepest Descents Charge group distribution at step 0: 3770 3738 3676 3793 3592 3697 3788 3682 Grid: 5 x 12 x 22 cells Started Steepest Descents on node 0 Tue Jan 6 17:25:46 2015 Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 50000 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.71250e+02 4.76786e+04 3.65957e+04 4.11228e+02 -5.33867e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 7.48184e+03 -5.40916e+04 2.84486e+04 -5.51694e+05 -2.12059e+04 Potential Pressure (bar) -5.06057e+05 -1.96043e+03 DD step 0 load imb.: force 13.7% Step Time Lambda 1 1.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 5.26379e+03 3.62929e+04 3.61364e+04 1.94365e+02 -5.59142e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 7.09052e+03 -5.44365e+04 2.65948e+04 -5.54531e+05 -2.14526e+04 Potential Pressure (bar) -5.18903e+05 -1.97149e+03 Step Time Lambda 2 2.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.22669e+03 3.66368e+04 3.60999e+04 1.81565e+02 -5.74194e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.79616e+03 -5.43548e+04 2.54274e+04 -5.56581e+05 -2.15658e+04 Potential Pressure (bar) -5.24190e+05 -1.98153e+03 Step Time Lambda 3 3.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.24304e+03 3.33240e+04 3.59871e+04 1.43782e+02 -5.89554e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.76518e+03 -5.44243e+04 2.47792e+04 -5.57745e+05 -2.16770e+04 Potential Pressure (bar) -5.29663e+05 -1.98666e+03 Step Time Lambda 4 4.00000 0.00000 Step Time Lambda 5 5.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71007e+03 3.28018e+04 3.59570e+04 1.54316e+02 -5.90888e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.65651e+03 -5.44137e+04 2.44089e+04 -5.58602e+05 -2.16984e+04 Potential Pressure (bar) -5.33085e+05 -1.99038e+03 Step Time Lambda 6 6.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.81619e+03 3.11297e+04 3.58656e+04 1.31065e+02 -6.07375e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.56457e+03 -5.44676e+04 2.34674e+04 -5.60362e+05 -2.18241e+04 Potential Pressure (bar) -5.35740e+05 -1.99846e+03 Step Time Lambda 7 7.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.15005e+03 3.09082e+04 3.58514e+04 1.47728e+02 -6.04013e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.46218e+03 -5.44332e+04 2.31914e+04 -5.61217e+05 -2.18349e+04 Potential Pressure (bar) -5.38835e+05 -2.00207e+03 Step Time Lambda 8 8.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 5.12230e+03 2.99130e+04 3.57857e+04 1.23530e+02 -6.12953e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.44164e+03 -5.44860e+04 2.25108e+04 -5.62448e+05 -2.19303e+04 Potential Pressure (bar) -5.39029e+05 -2.00769e+03 Step Time Lambda 9 9.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.12923e+03 2.99303e+04 3.57817e+04 1.47569e+02 -6.09141e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.32697e+03 -5.44359e+04 2.23108e+04 -5.63313e+05 -2.19287e+04 Potential Pressure (bar) -5.42112e+05 -2.00984e+03 Step Time Lambda 10 10.00000 0.00000 Step Time Lambda 11 11.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91107e+03 2.91451e+04 3.57502e+04 1.30182e+02 -6.13227e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.33971e+03 -5.44676e+04 2.20195e+04 -5.63765e+05 -2.19716e+04 Potential Pressure (bar) -5.44970e+05 -2.01186e+03 Step Time Lambda 12 12.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 4.00162e+03 2.91244e+04 3.57146e+04 1.47562e+02 -6.12922e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.20782e+03 -5.44393e+04 2.14758e+04 -5.65444e+05 -2.20168e+04 Potential Pressure (bar) -5.45290e+05 -2.01808e+03 Step Time Lambda 13 13.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.61855e+03 2.82447e+04 3.56787e+04 1.24141e+02 -6.15137e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.24411e+03 -5.44813e+04 2.11808e+04 -5.65841e+05 -2.20604e+04 Potential Pressure (bar) -5.48353e+05 -2.01974e+03 Step Time Lambda 14 14.00000 0.00000 Step Time Lambda 15 15.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83074e+03 2.82485e+04 3.56724e+04 1.35482e+02 -6.14511e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.18167e+03 -5.44566e+04 2.10325e+04 -5.66464e+05 -2.20678e+04 Potential Pressure (bar) -5.49949e+05 -2.02406e+03 Step Time Lambda 16 16.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.31962e+03 2.77478e+04 3.56289e+04 1.20408e+02 -6.14750e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.18458e+03 -5.44887e+04 2.06231e+04 -5.67337e+05 -2.21169e+04 Potential Pressure (bar) -5.50380e+05 -2.02774e+03 Step Time Lambda 17 17.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.33663e+03 2.78812e+04 3.56278e+04 1.36620e+02 -6.14032e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.10805e+03 -5.44526e+04 2.05117e+04 -5.67996e+05 -2.21181e+04 Potential Pressure (bar) -5.52026e+05 -2.03067e+03 Step Time Lambda 18 18.00000 0.00000 Step Time Lambda 19 19.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77733e+03 2.74521e+04 3.56058e+04 1.25467e+02 -6.13916e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.12394e+03 -5.44734e+04 2.03319e+04 -5.68315e+05 -2.21408e+04 Potential Pressure (bar) -5.53574e+05 -2.03196e+03 Step Time Lambda 20 20.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.84071e+03 2.75387e+04 3.55797e+04 1.37148e+02 -6.12848e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.03870e+03 -5.44489e+04 1.99919e+04 -5.69618e+05 -2.21675e+04 Potential Pressure (bar) -5.54168e+05 -2.03763e+03 Step Time Lambda 21 21.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.13624e+03 2.70093e+04 3.55536e+04 1.21726e+02 -6.12313e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.06971e+03 -5.44778e+04 1.98019e+04 -5.69904e+05 -2.21922e+04 Potential Pressure (bar) -5.55943e+05 -2.03871e+03 Step Time Lambda 22 22.00000 0.00000 Step Time Lambda 23 23.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74839e+03 2.70648e+04 3.55480e+04 1.29598e+02 -6.11863e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.02649e+03 -5.44591e+04 1.97067e+04 -5.70404e+05 -2.21970e+04 Potential Pressure (bar) -5.56897e+05 -2.04091e+03 Step Time Lambda 24 24.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.49162e+03 2.67503e+04 3.55161e+04 1.19292e+02 -6.10711e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.03486e+03 -5.44796e+04 1.94500e+04 -5.71039e+05 -2.22252e+04 Potential Pressure (bar) -5.57443e+05 -2.04349e+03 Step Time Lambda 25 25.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.03048e+03 2.68937e+04 3.55137e+04 1.30598e+02 -6.10268e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.98037e+03 -5.44528e+04 1.93771e+04 -5.71576e+05 -2.22265e+04 Potential Pressure (bar) -5.58390e+05 -2.04703e+03 Step Time Lambda 26 26.00000 0.00000 Step Time Lambda 27 27.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71030e+03 2.66215e+04 3.54972e+04 1.23009e+02 -6.09654e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.99394e+03 -5.44670e+04 1.92593e+04 -5.71815e+05 -2.22399e+04 Potential Pressure (bar) -5.59378e+05 -2.04795e+03 Step Time Lambda 28 28.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.32292e+03 2.66851e+04 3.54699e+04 1.30950e+02 -6.07997e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.93002e+03 -5.44463e+04 1.89941e+04 -5.73008e+05 -2.22607e+04 Potential Pressure (bar) -5.60243e+05 -2.05308e+03 Step Time Lambda 29 29.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88888e+03 2.63343e+04 3.54502e+04 1.20371e+02 -6.07196e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.95412e+03 -5.44664e+04 1.88667e+04 -5.73227e+05 -2.22759e+04 Potential Pressure (bar) -5.61416e+05 -2.05386e+03 Step Time Lambda 30 30.00000 0.00000 Step Time Lambda 31 31.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72928e+03 2.63944e+04 3.54434e+04 1.25904e+02 -6.06643e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.92240e+03 -5.44519e+04 1.87962e+04 -5.73664e+05 -2.22799e+04 Potential Pressure (bar) -5.62045e+05 -2.05578e+03 Step Time Lambda 32 32.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.06583e+03 2.61780e+04 3.54198e+04 1.18687e+02 -6.05480e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.93158e+03 -5.44653e+04 1.86366e+04 -5.74114e+05 -2.22964e+04 Potential Pressure (bar) -5.62585e+05 -2.05756e+03 Step Time Lambda 33 33.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89594e+03 2.63032e+04 3.54152e+04 1.26675e+02 -6.04948e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.89150e+03 -5.44452e+04 1.85823e+04 -5.74580e+05 -2.22981e+04 Potential Pressure (bar) -5.63169e+05 -2.05963e+03 Step Time Lambda 34 34.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.39790e+03 2.60484e+04 3.53906e+04 1.16641e+02 -6.03774e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.91362e+03 -5.44652e+04 1.84303e+04 -5.74938e+05 -2.23150e+04 Potential Pressure (bar) -5.63481e+05 -2.06098e+03 Step Time Lambda 35 35.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.26137e+03 2.62714e+04 3.53894e+04 1.28143e+02 -6.03318e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.86155e+03 -5.44371e+04 1.83991e+04 -5.75437e+05 -2.23135e+04 Potential Pressure (bar) -5.63937e+05 -2.06325e+03 Step Time Lambda 36 36.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.04268e+03 2.59536e+04 3.53619e+04 1.14084e+02 -6.02069e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.90044e+03 -5.44666e+04 1.82421e+04 -5.75712e+05 -2.23317e+04 Potential Pressure (bar) -5.63955e+05 -2.06416e+03 Step Time Lambda 37 37.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.04450e+03 2.63278e+04 3.53659e+04 1.30621e+02 -6.01740e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.83114e+03 -5.44272e+04 1.82427e+04 -5.76255e+05 -2.23266e+04 Potential Pressure (bar) -5.64126e+05 -2.06672e+03 Step Time Lambda 38 38.00000 0.00000 Step Time Lambda 39 39.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71413e+03 2.58868e+04 3.53488e+04 1.19637e+02 -6.01052e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.86071e+03 -5.44475e+04 1.81489e+04 -5.76347e+05 -2.23377e+04 Potential Pressure (bar) -5.66113e+05 -2.06692e+03 Step Time Lambda 40 40.00000 0.00000 Step Time Lambda 41 41.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.04137e+03 2.59592e+04 3.53242e+04 1.25382e+02 -5.99302e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.81744e+03 -5.44300e+04 1.80002e+04 -5.77286e+05 -2.23495e+04 Potential Pressure (bar) -5.66858e+05 -2.07094e+03 Step Time Lambda 42 42.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81523e+03 2.57278e+04 3.53089e+04 1.18093e+02 -5.98579e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.83637e+03 -5.44439e+04 1.79191e+04 -5.77447e+05 -2.23585e+04 Potential Pressure (bar) -5.67583e+05 -2.07148e+03 Step Time Lambda 43 43.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.30461e+03 2.59223e+04 3.52963e+04 1.26144e+02 -5.97467e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.79306e+03 -5.44223e+04 1.78515e+04 -5.78123e+05 -2.23624e+04 Potential Pressure (bar) -5.67674e+05 -2.07445e+03 Step Time Lambda 44 44.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.04744e+03 2.56154e+04 3.52775e+04 1.16040e+02 -5.96626e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.82208e+03 -5.44423e+04 1.77560e+04 -5.78265e+05 -2.23729e+04 Potential Pressure (bar) -5.68506e+05 -2.07484e+03 Step Time Lambda 45 45.00000 0.00000 Step Time Lambda 46 46.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72606e+03 2.56934e+04 3.52748e+04 1.21363e+02 -5.96261e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.79607e+03 -5.44279e+04 1.77439e+04 -5.78555e+05 -2.23730e+04 Potential Pressure (bar) -5.69060e+05 -2.07616e+03 Step Time Lambda 47 47.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.26215e+03 2.55303e+04 3.52493e+04 1.14712e+02 -5.94851e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.80856e+03 -5.44399e+04 1.76217e+04 -5.79000e+05 -2.23852e+04 Potential Pressure (bar) -5.69298e+05 -2.07787e+03 Step Time Lambda 48 48.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83508e+03 2.56520e+04 3.52483e+04 1.22120e+02 -5.94518e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.77435e+03 -5.44203e+04 1.76222e+04 -5.79325e+05 -2.23839e+04 Potential Pressure (bar) -5.69934e+05 -2.07938e+03 Step Time Lambda 49 49.00000 0.00000 Step Time Lambda 50 50.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77466e+03 2.55040e+04 3.52356e+04 1.17334e+02 -5.93876e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.78636e+03 -5.44293e+04 1.75631e+04 -5.79486e+05 -2.23901e+04 Potential Pressure (bar) -5.70384e+05 -2.08137e+03 Step Time Lambda 51 51.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93699e+03 2.56102e+04 3.52233e+04 1.22507e+02 -5.92886e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.75630e+03 -5.44140e+04 1.75184e+04 -5.80020e+05 -2.23935e+04 Potential Pressure (bar) -5.70719e+05 -2.08250e+03 Step Time Lambda 52 52.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89585e+03 2.54185e+04 3.52082e+04 1.15936e+02 -5.92148e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.77467e+03 -5.44269e+04 1.74498e+04 -5.80175e+05 -2.24004e+04 Potential Pressure (bar) -5.71198e+05 -2.08299e+03 Step Time Lambda 53 53.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.12832e+03 2.55994e+04 3.52013e+04 1.23275e+02 -5.91432e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.73915e+03 -5.44072e+04 1.74357e+04 -5.80641e+05 -2.24013e+04 Potential Pressure (bar) -5.71282e+05 -2.08689e+03 Step Time Lambda 54 54.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.13794e+03 2.53495e+04 3.51832e+04 1.14250e+02 -5.90591e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.76665e+03 -5.44257e+04 1.73543e+04 -5.80775e+05 -2.24097e+04 Potential Pressure (bar) -5.71764e+05 -2.08724e+03 Step Time Lambda 55 55.00000 0.00000 Step Time Lambda 56 56.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71247e+03 2.54146e+04 3.51818e+04 1.19081e+02 -5.90328e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.74365e+03 -5.44123e+04 1.73584e+04 -5.81003e+05 -2.24093e+04 Potential Pressure (bar) -5.72353e+05 -2.08830e+03 Step Time Lambda 57 57.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.34849e+03 2.52721e+04 3.51499e+04 1.13090e+02 -5.88469e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.75242e+03 -5.44218e+04 1.72405e+04 -5.81594e+05 -2.24209e+04 Potential Pressure (bar) -5.72619e+05 -2.09193e+03 Step Time Lambda 58 58.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78365e+03 2.53709e+04 3.51498e+04 1.19758e+02 -5.88229e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.72181e+03 -5.44035e+04 1.72562e+04 -5.81859e+05 -2.24193e+04 Potential Pressure (bar) -5.73338e+05 -2.09320e+03 Step Time Lambda 59 59.00000 0.00000 Step Time Lambda 60 60.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83644e+03 2.52484e+04 3.51365e+04 1.15470e+02 -5.87523e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.73278e+03 -5.44116e+04 1.72058e+04 -5.82034e+05 -2.24246e+04 Potential Pressure (bar) -5.73654e+05 -2.09383e+03 Step Time Lambda 61 61.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86257e+03 2.53517e+04 3.51296e+04 1.20226e+02 -5.86904e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.70840e+03 -5.43979e+04 1.71997e+04 -5.82390e+05 -2.24255e+04 Potential Pressure (bar) -5.73900e+05 -2.09543e+03 Step Time Lambda 62 62.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96596e+03 2.51927e+04 3.51144e+04 1.14306e+02 -5.86139e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.72559e+03 -5.44097e+04 1.71414e+04 -5.82549e+05 -2.24312e+04 Potential Pressure (bar) -5.74194e+05 -2.09594e+03 Step Time Lambda 63 63.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.01799e+03 2.53532e+04 3.51103e+04 1.21023e+02 -5.85624e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.69447e+03 -5.43916e+04 1.71520e+04 -5.82906e+05 -2.24309e+04 Potential Pressure (bar) -5.74338e+05 -2.09760e+03 Step Time Lambda 64 64.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.21474e+03 2.51456e+04 3.50926e+04 1.12848e+02 -5.84781e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.72047e+03 -5.44089e+04 1.70825e+04 -5.83036e+05 -2.24377e+04 Potential Pressure (bar) -5.74572e+05 -2.09792e+03 Step Time Lambda 65 65.00000 0.00000 Step Time Lambda 66 66.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.71613e+03 2.51983e+04 3.50919e+04 1.17270e+02 -5.84583e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.69958e+03 -5.43963e+04 1.70956e+04 -5.83225e+05 -2.24368e+04 Potential Pressure (bar) -5.75197e+05 -2.09883e+03 Step Time Lambda 67 67.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.41235e+03 2.50556e+04 3.50445e+04 1.11799e+02 -5.81710e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.70075e+03 -5.44017e+04 1.69753e+04 -5.84159e+05 -2.24506e+04 Potential Pressure (bar) -5.75769e+05 -2.10255e+03 Step Time Lambda 68 68.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76030e+03 2.51341e+04 3.50449e+04 1.17783e+02 -5.81520e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.67318e+03 -5.43848e+04 1.70002e+04 -5.84382e+05 -2.24492e+04 Potential Pressure (bar) -5.76544e+05 -2.10365e+03 Step Time Lambda 69 69.00000 0.00000 Step Time Lambda 70 70.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89163e+03 2.50318e+04 3.50305e+04 1.13915e+02 -5.80731e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.68286e+03 -5.43918e+04 1.69595e+04 -5.84579e+05 -2.24535e+04 Potential Pressure (bar) -5.76772e+05 -2.10436e+03 Step Time Lambda 71 71.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81845e+03 2.51236e+04 3.50262e+04 1.18218e+02 -5.80301e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.66199e+03 -5.43794e+04 1.69716e+04 -5.84843e+05 -2.24536e+04 Potential Pressure (bar) -5.77014e+05 -2.10557e+03 Step Time Lambda 72 72.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.02469e+03 2.49922e+04 3.50107e+04 1.12902e+02 -5.79495e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.67776e+03 -5.43903e+04 1.69246e+04 -5.85006e+05 -2.24583e+04 Potential Pressure (bar) -5.77170e+05 -2.10610e+03 Step Time Lambda 73 73.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94175e+03 2.51305e+04 3.50081e+04 1.18978e+02 -5.79114e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.65015e+03 -5.43735e+04 1.69495e+04 -5.85293e+05 -2.24573e+04 Potential Pressure (bar) -5.77382e+05 -2.10746e+03 Step Time Lambda 74 74.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.27310e+03 2.49596e+04 3.49908e+04 1.11625e+02 -5.78272e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.67431e+03 -5.43896e+04 1.68922e+04 -5.85416e+05 -2.24628e+04 Potential Pressure (bar) -5.77425e+05 -2.10775e+03 Step Time Lambda 75 75.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.19991e+03 2.51665e+04 3.49908e+04 1.20184e+02 -5.77959e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.63724e+03 -5.43667e+04 1.69348e+04 -5.85736e+05 -2.24608e+04 Potential Pressure (bar) -5.77572e+05 -2.10933e+03 Step Time Lambda 76 76.00000 0.00000 Step Time Lambda 77 77.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75668e+03 2.49673e+04 3.49806e+04 1.14680e+02 -5.77509e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.65461e+03 -5.43780e+04 1.68950e+04 -5.85772e+05 -2.24644e+04 Potential Pressure (bar) -5.78303e+05 -2.10932e+03 Step Time Lambda 78 78.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.36896e+03 2.51357e+04 3.49496e+04 1.20570e+02 -5.75305e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.61774e+03 -5.43575e+04 1.68972e+04 -5.86677e+05 -2.24697e+04 Potential Pressure (bar) -5.78472e+05 -2.11324e+03 Step Time Lambda 79 79.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85909e+03 2.48822e+04 3.49370e+04 1.13222e+02 -5.74763e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.64138e+03 -5.43729e+04 1.68466e+04 -5.86699e+05 -2.24735e+04 Potential Pressure (bar) -5.79323e+05 -2.11310e+03 Step Time Lambda 80 80.00000 0.00000 Step Time Lambda 81 81.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84132e+03 2.49710e+04 3.49319e+04 1.17094e+02 -5.74292e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.62255e+03 -5.43613e+04 1.68657e+04 -5.86955e+05 -2.24739e+04 Potential Pressure (bar) -5.79498e+05 -2.11428e+03 Step Time Lambda 82 82.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96743e+03 2.48491e+04 3.49185e+04 1.12352e+02 -5.73612e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.63730e+03 -5.43715e+04 1.68303e+04 -5.87073e+05 -2.24772e+04 Potential Pressure (bar) -5.79664e+05 -2.11461e+03 Step Time Lambda 83 83.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96096e+03 2.49827e+04 3.49152e+04 1.17824e+02 -5.73203e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.61250e+03 -5.43560e+04 1.68618e+04 -5.87346e+05 -2.24769e+04 Potential Pressure (bar) -5.79785e+05 -2.11737e+03 Step Time Lambda 84 84.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.17488e+03 2.48214e+04 3.49001e+04 1.11223e+02 -5.72477e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.63464e+03 -5.43710e+04 1.68152e+04 -5.87432e+05 -2.24805e+04 Potential Pressure (bar) -5.79883e+05 -2.11750e+03 Step Time Lambda 85 85.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.20540e+03 2.50206e+04 3.48992e+04 1.18945e+02 -5.72144e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.60141e+03 -5.43498e+04 1.68636e+04 -5.87734e+05 -2.24796e+04 Potential Pressure (bar) -5.79912e+05 -2.11901e+03 Step Time Lambda 86 86.00000 0.00000 Step Time Lambda 87 87.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75676e+03 2.48359e+04 3.48901e+04 1.13991e+02 -5.71745e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.61715e+03 -5.43604e+04 1.68292e+04 -5.87755e+05 -2.24821e+04 Potential Pressure (bar) -5.80612e+05 -2.12042e+03 Step Time Lambda 88 88.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.33618e+03 2.49712e+04 3.48444e+04 1.19102e+02 -5.68629e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.57938e+03 -5.43387e+04 1.68599e+04 -5.88901e+05 -2.24892e+04 Potential Pressure (bar) -5.81075e+05 -2.12530e+03 Step Time Lambda 89 89.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83539e+03 2.47438e+04 3.48334e+04 1.12646e+02 -5.68156e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.59996e+03 -5.43527e+04 1.68168e+04 -5.88908e+05 -2.24919e+04 Potential Pressure (bar) -5.81867e+05 -2.12646e+03 Step Time Lambda 90 90.00000 0.00000 Step Time Lambda 91 91.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86006e+03 2.48258e+04 3.48274e+04 1.15998e+02 -5.67648e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.58345e+03 -5.43420e+04 1.68426e+04 -5.89157e+05 -2.24925e+04 Potential Pressure (bar) -5.81993e+05 -2.12761e+03 Step Time Lambda 92 92.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92025e+03 2.47160e+04 3.48161e+04 1.11861e+02 -5.67070e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.59650e+03 -5.43513e+04 1.68161e+04 -5.89240e+05 -2.24948e+04 Potential Pressure (bar) -5.82166e+05 -2.12780e+03 Step Time Lambda 93 93.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97196e+03 2.48395e+04 3.48119e+04 1.16629e+02 -5.66635e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.57496e+03 -5.43373e+04 1.68532e+04 -5.89499e+05 -2.24947e+04 Potential Pressure (bar) -5.82219e+05 -2.12904e+03 Step Time Lambda 94 94.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.08798e+03 2.46926e+04 3.47988e+04 1.10868e+02 -5.66007e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.59430e+03 -5.43509e+04 1.68159e+04 -5.89557e+05 -2.24972e+04 Potential Pressure (bar) -5.82361e+05 -2.12906e+03 Step Time Lambda 95 95.00000 0.00000 Step Time Lambda 96 96.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75766e+03 2.47363e+04 3.47978e+04 1.14024e+02 -5.65827e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.57959e+03 -5.43411e+04 1.68401e+04 -5.89698e+05 -2.24974e+04 Potential Pressure (bar) -5.82767e+05 -2.12976e+03 Step Time Lambda 97 97.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.23265e+03 2.46545e+04 3.47638e+04 1.10193e+02 -5.63793e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.58448e+03 -5.43464e+04 1.68304e+04 -5.90239e+05 -2.25024e+04 Potential Pressure (bar) -5.82968e+05 -2.13333e+03 Step Time Lambda 98 98.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79390e+03 2.47189e+04 3.47633e+04 1.14561e+02 -5.63610e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.56460e+03 -5.43328e+04 1.68654e+04 -5.90412e+05 -2.25022e+04 Potential Pressure (bar) -5.83482e+05 -2.13421e+03 Step Time Lambda 99 99.00000 0.00000 Step Time Lambda 100 100.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87138e+03 2.46465e+04 3.47526e+04 1.11763e+02 -5.63021e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.57245e+03 -5.43388e+04 1.68515e+04 -5.90525e+05 -2.25037e+04 Potential Pressure (bar) -5.83618e+05 -2.13456e+03 Step Time Lambda 101 101.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84179e+03 2.47209e+04 3.47483e+04 1.14946e+02 -5.62633e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.55747e+03 -5.43287e+04 1.68812e+04 -5.90727e+05 -2.25042e+04 Potential Pressure (bar) -5.83752e+05 -2.13551e+03 Step Time Lambda 102 102.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96573e+03 2.46248e+04 3.47367e+04 1.11056e+02 -5.62028e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.56970e+03 -5.43378e+04 1.68598e+04 -5.90816e+05 -2.25060e+04 Potential Pressure (bar) -5.83848e+05 -2.13572e+03 Step Time Lambda 103 103.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94230e+03 2.47357e+04 3.47336e+04 1.15566e+02 -5.61679e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.54971e+03 -5.43240e+04 1.69005e+04 -5.91039e+05 -2.25062e+04 Potential Pressure (bar) -5.83948e+05 -2.13560e+03 Step Time Lambda 104 104.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.14696e+03 2.46076e+04 3.47207e+04 1.10138e+02 -5.61042e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.56807e+03 -5.43375e+04 1.68681e+04 -5.91097e+05 -2.25080e+04 Potential Pressure (bar) -5.83977e+05 -2.13562e+03 Step Time Lambda 105 105.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.15155e+03 2.47729e+04 3.47196e+04 1.16522e+02 -5.60741e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.54107e+03 -5.43187e+04 1.69242e+04 -5.91351e+05 -2.25078e+04 Potential Pressure (bar) -5.84007e+05 -2.13691e+03 Step Time Lambda 106 106.00000 0.00000 Step Time Lambda 107 107.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77921e+03 2.46199e+04 3.47119e+04 1.12423e+02 -5.60395e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.55405e+03 -5.43283e+04 1.68971e+04 -5.91359e+05 -2.25092e+04 Potential Pressure (bar) -5.84578e+05 -2.13678e+03 Step Time Lambda 108 108.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.29304e+03 2.47587e+04 3.46788e+04 1.16864e+02 -5.58124e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.52642e+03 -5.43103e+04 1.69766e+04 -5.92149e+05 -2.25133e+04 Potential Pressure (bar) -5.84678e+05 -2.13988e+03 Step Time Lambda 109 109.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84960e+03 2.45636e+04 3.46695e+04 1.11384e+02 -5.57710e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.54362e+03 -5.43234e+04 1.69403e+04 -5.92143e+05 -2.25145e+04 Potential Pressure (bar) -5.85358e+05 -2.13843e+03 Step Time Lambda 110 110.00000 0.00000 Step Time Lambda 111 111.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86839e+03 2.46353e+04 3.46642e+04 1.14260e+02 -5.57265e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.53007e+03 -5.43137e+04 1.69743e+04 -5.92348e+05 -2.25151e+04 Potential Pressure (bar) -5.85446e+05 -2.13938e+03 Step Time Lambda 112 112.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92827e+03 2.45442e+04 3.46543e+04 1.10751e+02 -5.56751e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.54112e+03 -5.43224e+04 1.69565e+04 -5.92410e+05 -2.25161e+04 Potential Pressure (bar) -5.85570e+05 -2.14068e+03 Step Time Lambda 113 113.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97237e+03 2.46515e+04 3.46505e+04 1.14839e+02 -5.56360e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.52328e+03 -5.43094e+04 1.70006e+04 -5.92630e+05 -2.25168e+04 Potential Pressure (bar) -5.85599e+05 -2.14174e+03 Step Time Lambda 114 114.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.08474e+03 2.45290e+04 3.46393e+04 1.09925e+02 -5.55806e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.53965e+03 -5.43224e+04 1.69721e+04 -5.92667e+05 -2.25178e+04 Potential Pressure (bar) -5.85688e+05 -2.14167e+03 Step Time Lambda 115 115.00000 0.00000 Step Time Lambda 116 116.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77622e+03 2.45637e+04 3.46381e+04 1.12623e+02 -5.55641e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.52732e+03 -5.43132e+04 1.69993e+04 -5.92790e+05 -2.25185e+04 Potential Pressure (bar) -5.86060e+05 -2.14229e+03 Step Time Lambda 117 117.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.22400e+03 2.45020e+04 3.46058e+04 1.09362e+02 -5.53678e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.53130e+03 -5.43183e+04 1.70219e+04 -5.93273e+05 -2.25214e+04 Potential Pressure (bar) -5.86173e+05 -2.14407e+03 Step Time Lambda 118 118.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81058e+03 2.45532e+04 3.46052e+04 1.13127e+02 -5.53503e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.51456e+03 -5.43056e+04 1.70597e+04 -5.93426e+05 -2.25220e+04 Potential Pressure (bar) -5.86653e+05 -2.14485e+03 Step Time Lambda 119 119.00000 0.00000 Step Time Lambda 120 120.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88383e+03 2.44930e+04 3.45956e+04 1.10707e+02 -5.52968e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.52129e+03 -5.43114e+04 1.70536e+04 -5.93517e+05 -2.25230e+04 Potential Pressure (bar) -5.86748e+05 -2.14511e+03 Step Time Lambda 121 121.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85691e+03 2.45582e+04 3.45917e+04 1.13473e+02 -5.52621e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.50877e+03 -5.43019e+04 1.70885e+04 -5.93690e+05 -2.25234e+04 Potential Pressure (bar) -5.86853e+05 -2.14592e+03 Step Time Lambda 122 122.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97417e+03 2.44780e+04 3.45816e+04 1.10102e+02 -5.52080e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.51924e+03 -5.43107e+04 1.70745e+04 -5.93757e+05 -2.25243e+04 Potential Pressure (bar) -5.86910e+05 -2.14604e+03 Step Time Lambda 123 123.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95490e+03 2.45751e+04 3.45787e+04 1.14034e+02 -5.51758e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.50245e+03 -5.42978e+04 1.71199e+04 -5.93952e+05 -2.25250e+04 Potential Pressure (bar) -5.86985e+05 -2.14699e+03 Step Time Lambda 124 124.00000 0.00000 Step Time Lambda 125 125.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79035e+03 2.44887e+04 3.45730e+04 1.11526e+02 -5.51474e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.51004e+03 -5.43041e+04 1.71058e+04 -5.93970e+05 -2.25253e+04 Potential Pressure (bar) -5.87275e+05 -2.14695e+03 Step Time Lambda 126 126.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.03340e+03 2.45637e+04 3.45456e+04 1.14203e+02 -5.49600e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.49159e+03 -5.42912e+04 1.71903e+04 -5.94567e+05 -2.25285e+04 Potential Pressure (bar) -5.87502e+05 -2.14753e+03 Step Time Lambda 127 127.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82934e+03 2.44505e+04 3.45387e+04 1.10806e+02 -5.49265e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.50189e+03 -5.43001e+04 1.71702e+04 -5.94576e+05 -2.25288e+04 Potential Pressure (bar) -5.87859e+05 -2.14742e+03 Step Time Lambda 128 128.00000 0.00000 Step Time Lambda 129 129.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83031e+03 2.44931e+04 3.45333e+04 1.12623e+02 -5.48852e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.49305e+03 -5.42933e+04 1.72013e+04 -5.94740e+05 -2.25296e+04 Potential Pressure (bar) -5.87954e+05 -2.14815e+03 Step Time Lambda 130 130.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87153e+03 2.44354e+04 3.45252e+04 1.10381e+02 -5.48401e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.49938e+03 -5.42991e+04 1.71958e+04 -5.94806e+05 -2.25302e+04 Potential Pressure (bar) -5.88053e+05 -2.14671e+03 Step Time Lambda 131 131.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88207e+03 2.44997e+04 3.45207e+04 1.12973e+02 -5.48025e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.48788e+03 -5.42898e+04 1.72337e+04 -5.94981e+05 -2.25307e+04 Potential Pressure (bar) -5.88119e+05 -2.14752e+03 Step Time Lambda 132 132.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95437e+03 2.44220e+04 3.45118e+04 1.09822e+02 -5.47548e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.49751e+03 -5.42987e+04 1.72209e+04 -5.95030e+05 -2.25313e+04 Potential Pressure (bar) -5.88198e+05 -2.14756e+03 Step Time Lambda 133 133.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.98792e+03 2.45181e+04 3.45085e+04 1.13511e+02 -5.47203e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.48222e+03 -5.42859e+04 1.72687e+04 -5.95223e+05 -2.25321e+04 Potential Pressure (bar) -5.88216e+05 -2.14849e+03 Step Time Lambda 134 134.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.11925e+03 2.44136e+04 3.44984e+04 1.09090e+02 -5.46698e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.49651e+03 -5.42988e+04 1.72451e+04 -5.95244e+05 -2.25324e+04 Potential Pressure (bar) -5.88248e+05 -2.14837e+03 Step Time Lambda 135 135.00000 0.00000 Step Time Lambda 136 136.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79124e+03 2.44382e+04 3.44974e+04 1.11505e+02 -5.46549e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.48578e+03 -5.42899e+04 1.72738e+04 -5.95355e+05 -2.25333e+04 Potential Pressure (bar) -5.88635e+05 -2.14893e+03 Step Time Lambda 137 137.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.27009e+03 2.43927e+04 3.44631e+04 1.08593e+02 -5.44415e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.48823e+03 -5.42948e+04 1.73269e+04 -5.95856e+05 -2.25356e+04 Potential Pressure (bar) -5.88691e+05 -2.15217e+03 Step Time Lambda 138 138.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82550e+03 2.44295e+04 3.44624e+04 1.11990e+02 -5.44254e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.47364e+03 -5.42822e+04 1.73664e+04 -5.95997e+05 -2.25366e+04 Potential Pressure (bar) -5.89201e+05 -2.15289e+03 Step Time Lambda 139 139.00000 0.00000 Step Time Lambda 140 140.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90898e+03 2.43786e+04 3.44536e+04 1.09774e+02 -5.43747e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.47952e+03 -5.42881e+04 1.73654e+04 -5.96075e+05 -2.25369e+04 Potential Pressure (bar) -5.89258e+05 -2.15309e+03 Step Time Lambda 141 141.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87364e+03 2.44366e+04 3.44503e+04 1.12300e+02 -5.43442e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.46875e+03 -5.42788e+04 1.74028e+04 -5.96226e+05 -2.25375e+04 Potential Pressure (bar) -5.89352e+05 -2.15380e+03 Step Time Lambda 142 142.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.00644e+03 2.43688e+04 3.44411e+04 1.09226e+02 -5.42938e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.47796e+03 -5.42878e+04 1.73933e+04 -5.96279e+05 -2.25377e+04 Potential Pressure (bar) -5.89362e+05 -2.15386e+03 Step Time Lambda 143 143.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97696e+03 2.44556e+04 3.44386e+04 1.12824e+02 -5.42653e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.46343e+03 -5.42749e+04 1.74415e+04 -5.96454e+05 -2.25387e+04 Potential Pressure (bar) -5.89433e+05 -2.15472e+03 Step Time Lambda 144 144.00000 0.00000 Step Time Lambda 145 145.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80701e+03 2.43752e+04 3.44335e+04 1.10514e+02 -5.42393e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.47003e+03 -5.42815e+04 1.74291e+04 -5.96464e+05 -2.25388e+04 Potential Pressure (bar) -5.89714e+05 -2.15465e+03 Step Time Lambda 146 146.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.06569e+03 2.44559e+04 3.44131e+04 1.13070e+02 -5.40984e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.45551e+03 -5.42697e+04 1.75159e+04 -5.96910e+05 -2.25411e+04 Potential Pressure (bar) -5.89756e+05 -2.15650e+03 Step Time Lambda 147 147.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84941e+03 2.43488e+04 3.44070e+04 1.09887e+02 -5.40674e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.46456e+03 -5.42790e+04 1.74973e+04 -5.96910e+05 -2.25410e+04 Potential Pressure (bar) -5.90108e+05 -2.15636e+03 Step Time Lambda 148 148.00000 0.00000 Step Time Lambda 149 149.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84682e+03 2.43884e+04 3.44024e+04 1.11590e+02 -5.40317e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.45693e+03 -5.42721e+04 1.75304e+04 -5.97052e+05 -2.25418e+04 Potential Pressure (bar) -5.90183e+05 -2.15699e+03 Step Time Lambda 150 150.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89656e+03 2.43378e+04 3.43949e+04 1.09506e+02 -5.39901e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.46257e+03 -5.42783e+04 1.75281e+04 -5.97107e+05 -2.25419e+04 Potential Pressure (bar) -5.90252e+05 -2.15710e+03 Step Time Lambda 151 151.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90339e+03 2.43972e+04 3.43911e+04 1.11935e+02 -5.39562e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.45253e+03 -5.42689e+04 1.75683e+04 -5.97262e+05 -2.25429e+04 Potential Pressure (bar) -5.90304e+05 -2.15782e+03 Step Time Lambda 152 152.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.98955e+03 2.43291e+04 3.43830e+04 1.08997e+02 -5.39129e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.46113e+03 -5.42782e+04 1.75581e+04 -5.97299e+05 -2.25428e+04 Potential Pressure (bar) -5.90344e+05 -2.15782e+03 Step Time Lambda 153 153.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.02053e+03 2.44184e+04 3.43800e+04 1.12460e+02 -5.38815e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.44772e+03 -5.42652e+04 1.76084e+04 -5.97474e+05 -2.25440e+04 Potential Pressure (bar) -5.90350e+05 -2.15866e+03 Step Time Lambda 154 154.00000 0.00000 Step Time Lambda 155 155.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80740e+03 2.43358e+04 3.43754e+04 1.10229e+02 -5.38586e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.45376e+03 -5.42719e+04 1.75959e+04 -5.97479e+05 -2.25439e+04 Potential Pressure (bar) -5.90670e+05 -2.15858e+03 Step Time Lambda 156 156.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.11187e+03 2.44090e+04 3.43422e+04 1.12630e+02 -5.36348e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43718e+03 -5.42583e+04 1.77287e+04 -5.98135e+05 -2.25472e+04 Potential Pressure (bar) -5.90852e+05 -2.16121e+03 Step Time Lambda 157 157.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84375e+03 2.43023e+04 3.43368e+04 1.09591e+02 -5.36070e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.44503e+03 -5.42676e+04 1.77105e+04 -5.98130e+05 -2.25470e+04 Potential Pressure (bar) -5.91251e+05 -2.16106e+03 Step Time Lambda 158 158.00000 0.00000 Step Time Lambda 159 159.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87037e+03 2.43411e+04 3.43314e+04 1.11166e+02 -5.35659e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43810e+03 -5.42607e+04 1.77474e+04 -5.98279e+05 -2.25479e+04 Potential Pressure (bar) -5.91302e+05 -2.16170e+03 Step Time Lambda 160 160.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88592e+03 2.42922e+04 3.43251e+04 1.09217e+02 -5.35307e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.44310e+03 -5.42670e+04 1.77445e+04 -5.98319e+05 -2.25477e+04 Potential Pressure (bar) -5.91387e+05 -2.16177e+03 Step Time Lambda 161 161.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93471e+03 2.43510e+04 3.43207e+04 1.11479e+02 -5.34943e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43418e+03 -5.42577e+04 1.77872e+04 -5.98475e+05 -2.25488e+04 Potential Pressure (bar) -5.91396e+05 -2.16247e+03 Step Time Lambda 162 162.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97280e+03 2.42848e+04 3.43137e+04 1.08737e+02 -5.34568e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.44168e+03 -5.42670e+04 1.77772e+04 -5.98500e+05 -2.25486e+04 Potential Pressure (bar) -5.91470e+05 -2.16244e+03 Step Time Lambda 163 163.00000 0.00000 Step Time Lambda 164 164.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81154e+03 2.43023e+04 3.43119e+04 1.10236e+02 -5.34408e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43554e+03 -5.42605e+04 1.78017e+04 -5.98587e+05 -2.25492e+04 Potential Pressure (bar) -5.91677e+05 -2.16284e+03 Step Time Lambda 165 165.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.05557e+03 2.42736e+04 3.42919e+04 1.08379e+02 -5.33149e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43711e+03 -5.42650e+04 1.78469e+04 -5.98861e+05 -2.25500e+04 Potential Pressure (bar) -5.91716e+05 -2.16380e+03 Step Time Lambda 166 166.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83624e+03 2.42999e+04 3.42902e+04 1.10512e+02 -5.32972e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.42872e+03 -5.42558e+04 1.78795e+04 -5.98970e+05 -2.25510e+04 Potential Pressure (bar) -5.91985e+05 -2.16431e+03 Step Time Lambda 167 167.00000 0.00000 Step Time Lambda 168 168.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86527e+03 2.42669e+04 3.42839e+04 1.09128e+02 -5.32606e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43173e+03 -5.42601e+04 1.78843e+04 -5.99029e+05 -2.25510e+04 Potential Pressure (bar) -5.92052e+05 -2.16448e+03 Step Time Lambda 169 169.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86765e+03 2.43033e+04 3.42798e+04 1.10710e+02 -5.32288e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.42526e+03 -5.42532e+04 1.79188e+04 -5.99157e+05 -2.25519e+04 Potential Pressure (bar) -5.92109e+05 -2.16503e+03 Step Time Lambda 170 170.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91740e+03 2.42591e+04 3.42731e+04 1.08765e+02 -5.31913e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43006e+03 -5.42597e+04 1.79181e+04 -5.99201e+05 -2.25518e+04 Potential Pressure (bar) -5.92159e+05 -2.16511e+03 Step Time Lambda 171 171.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93271e+03 2.43140e+04 3.42696e+04 1.11032e+02 -5.31611e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.42155e+03 -5.42502e+04 1.79596e+04 -5.99343e+05 -2.25530e+04 Potential Pressure (bar) -5.92190e+05 -2.16576e+03 Step Time Lambda 172 172.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.02155e+03 2.42546e+04 3.42625e+04 1.08291e+02 -5.31226e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.42888e+03 -5.42600e+04 1.79510e+04 -5.99367e+05 -2.25525e+04 Potential Pressure (bar) -5.92206e+05 -2.16573e+03 Step Time Lambda 173 173.00000 0.00000 Step Time Lambda 174 174.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81451e+03 2.42665e+04 3.42609e+04 1.09783e+02 -5.31085e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.42290e+03 -5.42532e+04 1.79753e+04 -5.99450e+05 -2.25530e+04 Potential Pressure (bar) -5.92459e+05 -2.16611e+03 Step Time Lambda 175 175.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.12051e+03 2.42392e+04 3.42291e+04 1.07903e+02 -5.29085e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.42144e+03 -5.42563e+04 1.80684e+04 -5.99922e+05 -2.25546e+04 Potential Pressure (bar) -5.92599e+05 -2.16781e+03 Step Time Lambda 176 176.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83630e+03 2.42569e+04 3.42277e+04 1.10032e+02 -5.28925e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.41333e+03 -5.42468e+04 1.81010e+04 -6.00025e+05 -2.25559e+04 Potential Pressure (bar) -5.92936e+05 -2.16830e+03 Step Time Lambda 177 177.00000 0.00000 Step Time Lambda 178 178.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89208e+03 2.42276e+04 3.42208e+04 1.08618e+02 -5.28515e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.41610e+03 -5.42513e+04 1.81097e+04 -6.00094e+05 -2.25556e+04 Potential Pressure (bar) -5.92978e+05 -2.16850e+03 Step Time Lambda 179 179.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86678e+03 2.42607e+04 3.42175e+04 1.10205e+02 -5.28256e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.41001e+03 -5.42442e+04 1.81428e+04 -6.00208e+05 -2.25565e+04 Potential Pressure (bar) -5.93053e+05 -2.16899e+03 Step Time Lambda 180 180.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95568e+03 2.42220e+04 3.42106e+04 1.08251e+02 -5.27868e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.41461e+03 -5.42510e+04 1.81445e+04 -6.00256e+05 -2.25564e+04 Potential Pressure (bar) -5.93060e+05 -2.16909e+03 Step Time Lambda 181 181.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93287e+03 2.42722e+04 3.42076e+04 1.10526e+02 -5.27616e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40649e+03 -5.42412e+04 1.81854e+04 -6.00387e+05 -2.25575e+04 Potential Pressure (bar) -5.93123e+05 -2.17056e+03 Step Time Lambda 182 182.00000 0.00000 Step Time Lambda 183 183.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82660e+03 2.42236e+04 3.42040e+04 1.09049e+02 -5.27422e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40984e+03 -5.42463e+04 1.81806e+04 -6.00399e+05 -2.25572e+04 Potential Pressure (bar) -5.93302e+05 -2.17054e+03 Step Time Lambda 184 184.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.99400e+03 2.42738e+04 3.41885e+04 1.10679e+02 -5.26398e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40128e+03 -5.42375e+04 1.82625e+04 -6.00717e+05 -2.25589e+04 Potential Pressure (bar) -5.93335e+05 -2.16954e+03 Step Time Lambda 185 185.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85540e+03 2.42080e+04 3.41841e+04 1.08616e+02 -5.26174e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40595e+03 -5.42447e+04 1.82535e+04 -6.00722e+05 -2.25584e+04 Potential Pressure (bar) -5.93563e+05 -2.16948e+03 Step Time Lambda 186 186.00000 0.00000 Step Time Lambda 187 187.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85192e+03 2.42313e+04 3.41801e+04 1.09715e+02 -5.25891e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40152e+03 -5.42394e+04 1.82837e+04 -6.00829e+05 -2.25592e+04 Potential Pressure (bar) -5.93622e+05 -2.16993e+03 Step Time Lambda 188 188.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88767e+03 2.42013e+04 3.41743e+04 1.08353e+02 -5.25559e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40427e+03 -5.42443e+04 1.82893e+04 -6.00879e+05 -2.25591e+04 Potential Pressure (bar) -5.93670e+05 -2.17006e+03 Step Time Lambda 189 189.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88980e+03 2.42366e+04 3.41706e+04 1.09933e+02 -5.25291e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39849e+03 -5.42370e+04 1.83247e+04 -6.00997e+05 -2.25602e+04 Potential Pressure (bar) -5.93716e+05 -2.17057e+03 Step Time Lambda 190 190.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95138e+03 2.41964e+04 3.41646e+04 1.08004e+02 -5.24960e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40289e+03 -5.42442e+04 1.83245e+04 -6.01032e+05 -2.25597e+04 Potential Pressure (bar) -5.93740e+05 -2.17062e+03 Step Time Lambda 191 191.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96890e+03 2.42501e+04 3.41613e+04 1.10274e+02 -5.24703e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39527e+03 -5.42341e+04 1.83673e+04 -6.01166e+05 -2.25608e+04 Potential Pressure (bar) -5.93760e+05 -2.17121e+03 Step Time Lambda 192 192.00000 0.00000 Step Time Lambda 193 193.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82720e+03 2.41980e+04 3.41580e+04 1.08796e+02 -5.24531e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39837e+03 -5.42393e+04 1.83617e+04 -6.01173e+05 -2.25605e+04 Potential Pressure (bar) -5.93973e+05 -2.17118e+03 Step Time Lambda 194 194.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.03821e+03 2.42475e+04 3.41341e+04 1.10398e+02 -5.23031e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38841e+03 -5.42292e+04 1.84817e+04 -6.01630e+05 -2.25628e+04 Potential Pressure (bar) -5.94074e+05 -2.17294e+03 Step Time Lambda 195 195.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85321e+03 2.41782e+04 3.41301e+04 1.08333e+02 -5.22835e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39254e+03 -5.42368e+04 1.84721e+04 -6.01630e+05 -2.25625e+04 Potential Pressure (bar) -5.94347e+05 -2.17287e+03 Step Time Lambda 196 196.00000 0.00000 Step Time Lambda 197 197.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87051e+03 2.42024e+04 3.41255e+04 1.09403e+02 -5.22530e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38836e+03 -5.42313e+04 1.85056e+04 -6.01745e+05 -2.25632e+04 Potential Pressure (bar) -5.94390e+05 -2.17333e+03 Step Time Lambda 198 198.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88385e+03 2.41719e+04 3.41205e+04 1.08067e+02 -5.22265e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39090e+03 -5.42364e+04 1.85092e+04 -6.01783e+05 -2.25629e+04 Potential Pressure (bar) -5.94450e+05 -2.17342e+03 Step Time Lambda 199 199.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91638e+03 2.42089e+04 3.41165e+04 1.09614e+02 -5.21989e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38562e+03 -5.42289e+04 1.85470e+04 -6.01904e+05 -2.25641e+04 Potential Pressure (bar) -5.94465e+05 -2.17393e+03 Step Time Lambda 200 200.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94697e+03 2.41679e+04 3.41112e+04 1.07723e+02 -5.21712e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38957e+03 -5.42365e+04 1.85452e+04 -6.01930e+05 -2.25632e+04 Potential Pressure (bar) -5.94513e+05 -2.17396e+03 Step Time Lambda 201 201.00000 0.00000 Step Time Lambda 202 202.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82962e+03 2.41766e+04 3.41094e+04 1.08748e+02 -5.21587e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38592e+03 -5.42312e+04 1.85665e+04 -6.01997e+05 -2.25642e+04 Potential Pressure (bar) -5.94668e+05 -2.17424e+03 Step Time Lambda 203 203.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.00796e+03 2.41599e+04 3.40915e+04 1.07436e+02 -5.20574e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38552e+03 -5.42348e+04 1.86272e+04 -6.02252e+05 -2.25647e+04 Potential Pressure (bar) -5.94724e+05 -2.17514e+03 Step Time Lambda 204 204.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84730e+03 2.41734e+04 3.40896e+04 1.08908e+02 -5.20444e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38058e+03 -5.42273e+04 1.86549e+04 -6.02337e+05 -2.25654e+04 Potential Pressure (bar) -5.94927e+05 -2.17551e+03 Step Time Lambda 205 205.00000 0.00000 Step Time Lambda 206 206.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86989e+03 2.41528e+04 3.40844e+04 1.07935e+02 -5.20172e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38197e+03 -5.42309e+04 1.86649e+04 -6.02390e+05 -2.25656e+04 Potential Pressure (bar) -5.94977e+05 -2.17567e+03 Step Time Lambda 207 207.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86994e+03 2.41755e+04 3.40808e+04 1.09032e+02 -5.19943e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37808e+03 -5.42253e+04 1.86957e+04 -6.02489e+05 -2.25664e+04 Potential Pressure (bar) -5.95024e+05 -2.17607e+03 Step Time Lambda 208 208.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90842e+03 2.41480e+04 3.40755e+04 1.07666e+02 -5.19679e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38051e+03 -5.42307e+04 1.87012e+04 -6.02532e+05 -2.25658e+04 Potential Pressure (bar) -5.95059e+05 -2.17618e+03 Step Time Lambda 209 209.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91716e+03 2.41826e+04 3.40721e+04 1.09248e+02 -5.19462e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37546e+03 -5.42229e+04 1.87374e+04 -6.02643e+05 -2.25670e+04 Potential Pressure (bar) -5.95091e+05 -2.17665e+03 Step Time Lambda 210 210.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.98553e+03 2.41460e+04 3.40666e+04 1.07320e+02 -5.19193e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37933e+03 -5.42310e+04 1.87368e+04 -6.02669e+05 -2.25665e+04 Potential Pressure (bar) -5.95097e+05 -2.17668e+03 Step Time Lambda 211 211.00000 0.00000 Step Time Lambda 212 212.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83222e+03 2.41506e+04 3.40651e+04 1.08358e+02 -5.19093e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37577e+03 -5.42255e+04 1.87576e+04 -6.02733e+05 -2.25671e+04 Potential Pressure (bar) -5.95288e+05 -2.17551e+03 Step Time Lambda 213 213.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.06046e+03 2.41336e+04 3.40343e+04 1.06975e+02 -5.17504e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37239e+03 -5.42277e+04 1.88800e+04 -6.03202e+05 -2.25684e+04 Potential Pressure (bar) -5.95462e+05 -2.17860e+03 Step Time Lambda 214 214.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84827e+03 2.41407e+04 3.40327e+04 1.08474e+02 -5.17390e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36761e+03 -5.42199e+04 1.89074e+04 -6.03283e+05 -2.25692e+04 Potential Pressure (bar) -5.95719e+05 -2.17895e+03 Step Time Lambda 215 215.00000 0.00000 Step Time Lambda 216 216.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89126e+03 2.41224e+04 3.40270e+04 1.07451e+02 -5.17112e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36882e+03 -5.42236e+04 1.89211e+04 -6.03346e+05 -2.25694e+04 Potential Pressure (bar) -5.95752e+05 -2.17915e+03 Step Time Lambda 217 217.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87060e+03 2.41430e+04 3.40240e+04 1.08575e+02 -5.16943e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36518e+03 -5.42179e+04 1.89501e+04 -6.03435e+05 -2.25702e+04 Potential Pressure (bar) -5.95813e+05 -2.17951e+03 Step Time Lambda 218 218.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93911e+03 2.41193e+04 3.40184e+04 1.07172e+02 -5.16694e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36749e+03 -5.42236e+04 1.89578e+04 -6.03480e+05 -2.25696e+04 Potential Pressure (bar) -5.95816e+05 -2.17964e+03 Step Time Lambda 219 219.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91926e+03 2.41507e+04 3.40156e+04 1.08792e+02 -5.16528e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36268e+03 -5.42154e+04 1.89929e+04 -6.03584e+05 -2.25708e+04 Potential Pressure (bar) -5.95872e+05 -2.18006e+03 Step Time Lambda 220 220.00000 0.00000 Step Time Lambda 221 221.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84224e+03 2.41181e+04 3.40127e+04 1.07728e+02 -5.16407e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36440e+03 -5.42197e+04 1.89923e+04 -6.03597e+05 -2.25703e+04 Potential Pressure (bar) -5.96001e+05 -2.18008e+03 Step Time Lambda 222 222.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96563e+03 2.41527e+04 3.40007e+04 1.08898e+02 -5.15812e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35903e+03 -5.42127e+04 1.90652e+04 -6.03837e+05 -2.25718e+04 Potential Pressure (bar) -5.96021e+05 -2.18099e+03 Step Time Lambda 223 223.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86440e+03 2.41081e+04 3.39974e+04 1.07394e+02 -5.15674e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36148e+03 -5.42188e+04 1.90617e+04 -6.03846e+05 -2.25713e+04 Potential Pressure (bar) -5.96188e+05 -2.18098e+03 Step Time Lambda 224 224.00000 0.00000 Step Time Lambda 225 225.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86013e+03 2.41229e+04 3.39940e+04 1.08190e+02 -5.15503e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35875e+03 -5.42144e+04 1.90886e+04 -6.03930e+05 -2.25721e+04 Potential Pressure (bar) -5.96236e+05 -2.18131e+03 Step Time Lambda 226 226.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88928e+03 2.41037e+04 3.39892e+04 1.07190e+02 -5.15294e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36004e+03 -5.42185e+04 1.90986e+04 -6.03977e+05 -2.25718e+04 Potential Pressure (bar) -5.96271e+05 -2.18145e+03 Step Time Lambda 227 227.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88847e+03 2.41265e+04 3.39859e+04 1.08340e+02 -5.15130e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35654e+03 -5.42125e+04 1.91296e+04 -6.04071e+05 -2.25727e+04 Potential Pressure (bar) -5.96312e+05 -2.18015e+03 Step Time Lambda 228 228.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93834e+03 2.41010e+04 3.39810e+04 1.06925e+02 -5.14930e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35879e+03 -5.42186e+04 1.91348e+04 -6.04105e+05 -2.25722e+04 Potential Pressure (bar) -5.96327e+05 -2.18024e+03 Step Time Lambda 229 229.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94810e+03 2.41361e+04 3.39780e+04 1.08582e+02 -5.14770e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35423e+03 -5.42101e+04 1.91716e+04 -6.04212e+05 -2.25731e+04 Potential Pressure (bar) -5.96350e+05 -2.18158e+03 Step Time Lambda 230 230.00000 0.00000 Step Time Lambda 231 231.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84263e+03 2.40999e+04 3.39754e+04 1.07490e+02 -5.14668e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35583e+03 -5.42146e+04 1.91699e+04 -6.04221e+05 -2.25729e+04 Potential Pressure (bar) -5.96509e+05 -2.18158e+03 Step Time Lambda 232 232.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.00275e+03 2.41361e+04 3.39576e+04 1.08677e+02 -5.13876e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34949e+03 -5.42067e+04 1.92732e+04 -6.04557e+05 -2.25745e+04 Potential Pressure (bar) -5.96562e+05 -2.18282e+03 Step Time Lambda 233 233.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86317e+03 2.40872e+04 3.39545e+04 1.07128e+02 -5.13761e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35169e+03 -5.42132e+04 1.92686e+04 -6.04561e+05 -2.25742e+04 Potential Pressure (bar) -5.96768e+05 -2.18281e+03 Step Time Lambda 234 234.00000 0.00000 Step Time Lambda 235 235.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87456e+03 2.41034e+04 3.39506e+04 1.07931e+02 -5.13588e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34905e+03 -5.42085e+04 1.92986e+04 -6.04653e+05 -2.25748e+04 Potential Pressure (bar) -5.96804e+05 -2.18316e+03 Step Time Lambda 236 236.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88749e+03 2.40831e+04 3.39466e+04 1.06921e+02 -5.13425e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35031e+03 -5.42129e+04 1.93058e+04 -6.04689e+05 -2.25747e+04 Potential Pressure (bar) -5.96847e+05 -2.18326e+03 Step Time Lambda 237 237.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90980e+03 2.41081e+04 3.39430e+04 1.08083e+02 -5.13267e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34702e+03 -5.42066e+04 1.93391e+04 -6.04787e+05 -2.25754e+04 Potential Pressure (bar) -5.96866e+05 -2.18364e+03 Step Time Lambda 238 238.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93745e+03 2.40809e+04 3.39387e+04 1.06652e+02 -5.13102e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34910e+03 -5.42131e+04 1.93422e+04 -6.04813e+05 -2.25750e+04 Potential Pressure (bar) -5.96898e+05 -2.18370e+03 Step Time Lambda 239 239.00000 0.00000 Step Time Lambda 240 240.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84372e+03 2.40849e+04 3.39370e+04 1.07419e+02 -5.13028e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34683e+03 -5.42087e+04 1.93607e+04 -6.04868e+05 -2.25755e+04 Potential Pressure (bar) -5.97022e+05 -2.18392e+03 Step Time Lambda 241 241.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.98599e+03 2.40747e+04 3.39201e+04 1.06406e+02 -5.12347e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34537e+03 -5.42117e+04 1.94336e+04 -6.05118e+05 -2.25761e+04 Potential Pressure (bar) -5.97091e+05 -2.18480e+03 Step Time Lambda 242 242.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85713e+03 2.40811e+04 3.39183e+04 1.07517e+02 -5.12275e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34233e+03 -5.42054e+04 1.94574e+04 -6.05187e+05 -2.25768e+04 Potential Pressure (bar) -5.97257e+05 -2.18507e+03 Step Time Lambda 243 243.00000 0.00000 Step Time Lambda 244 244.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87684e+03 2.40674e+04 3.39139e+04 1.06767e+02 -5.12107e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34288e+03 -5.42085e+04 1.94703e+04 -6.05236e+05 -2.25766e+04 Potential Pressure (bar) -5.97294e+05 -2.18523e+03 Step Time Lambda 245 245.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87445e+03 2.40824e+04 3.39107e+04 1.07599e+02 -5.11978e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34044e+03 -5.42038e+04 1.94975e+04 -6.05317e+05 -2.25774e+04 Potential Pressure (bar) -5.97336e+05 -2.18553e+03 Step Time Lambda 246 246.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90763e+03 2.40644e+04 3.39064e+04 1.06550e+02 -5.11819e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34160e+03 -5.42084e+04 1.95066e+04 -6.05356e+05 -2.25772e+04 Potential Pressure (bar) -5.97360e+05 -2.18566e+03 Step Time Lambda 247 247.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91093e+03 2.40876e+04 3.39033e+04 1.07755e+02 -5.11690e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33849e+03 -5.42018e+04 1.95382e+04 -6.05447e+05 -2.25781e+04 Potential Pressure (bar) -5.97392e+05 -2.18600e+03 Step Time Lambda 248 248.00000 0.00000 Step Time Lambda 249 249.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84774e+03 2.40637e+04 3.39011e+04 1.06958e+02 -5.11611e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33938e+03 -5.42053e+04 1.95397e+04 -6.05461e+05 -2.25778e+04 Potential Pressure (bar) -5.97497e+05 -2.18604e+03 Step Time Lambda 250 250.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94521e+03 2.40856e+04 3.38852e+04 1.07782e+02 -5.11005e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33444e+03 -5.41990e+04 1.96334e+04 -6.05753e+05 -2.25792e+04 Potential Pressure (bar) -5.97591e+05 -2.18709e+03 Step Time Lambda 251 251.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86127e+03 2.40532e+04 3.38825e+04 1.06653e+02 -5.10918e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33570e+03 -5.42039e+04 1.96332e+04 -6.05764e+05 -2.25787e+04 Potential Pressure (bar) -5.97725e+05 -2.18712e+03 Step Time Lambda 252 252.00000 0.00000 Step Time Lambda 253 253.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86694e+03 2.40638e+04 3.38789e+04 1.07240e+02 -5.10777e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33378e+03 -5.42004e+04 1.96601e+04 -6.05844e+05 -2.25794e+04 Potential Pressure (bar) -5.97764e+05 -2.18741e+03 Step Time Lambda 254 254.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87686e+03 2.40494e+04 3.38752e+04 1.06485e+02 -5.10645e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33436e+03 -5.42037e+04 1.96701e+04 -6.05883e+05 -2.25792e+04 Potential Pressure (bar) -5.97805e+05 -2.18754e+03 Step Time Lambda 255 255.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88863e+03 2.40659e+04 3.38717e+04 1.07339e+02 -5.10509e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33202e+03 -5.41988e+04 1.96995e+04 -6.05968e+05 -2.25798e+04 Potential Pressure (bar) -5.97833e+05 -2.18786e+03 Step Time Lambda 256 256.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90848e+03 2.40467e+04 3.38679e+04 1.06270e+02 -5.10379e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33314e+03 -5.42038e+04 1.97064e+04 -6.06000e+05 -2.25796e+04 Potential Pressure (bar) -5.97865e+05 -2.18796e+03 Step Time Lambda 257 257.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93283e+03 2.40723e+04 3.38646e+04 1.07507e+02 -5.10250e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33022e+03 -5.41968e+04 1.97397e+04 -6.06093e+05 -2.25807e+04 Potential Pressure (bar) -5.97874e+05 -2.18831e+03 Step Time Lambda 258 258.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97329e+03 2.40468e+04 3.38606e+04 1.05993e+02 -5.10114e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33209e+03 -5.42042e+04 1.97420e+04 -6.06114e+05 -2.25798e+04 Potential Pressure (bar) -5.97888e+05 -2.18836e+03 Step Time Lambda 259 259.00000 0.00000 Step Time Lambda 260 260.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84993e+03 2.40471e+04 3.38591e+04 1.06795e+02 -5.10054e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33001e+03 -5.41993e+04 1.97606e+04 -6.06166e+05 -2.25806e+04 Potential Pressure (bar) -5.98044e+05 -2.18856e+03 Step Time Lambda 261 261.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.03638e+03 2.40423e+04 3.38409e+04 1.05746e+02 -5.09407e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32824e+03 -5.42028e+04 1.98451e+04 -6.06437e+05 -2.25812e+04 Potential Pressure (bar) -5.98073e+05 -2.18951e+03 Step Time Lambda 262 262.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86592e+03 2.40437e+04 3.38393e+04 1.06912e+02 -5.09347e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32543e+03 -5.41959e+04 1.98692e+04 -6.06504e+05 -2.25819e+04 Potential Pressure (bar) -5.98282e+05 -2.18976e+03 Step Time Lambda 263 263.00000 0.00000 Step Time Lambda 264 264.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89399e+03 2.40311e+04 3.38350e+04 1.06111e+02 -5.09195e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32592e+03 -5.41994e+04 1.98823e+04 -6.06550e+05 -2.25817e+04 Potential Pressure (bar) -5.98308e+05 -2.18992e+03 Step Time Lambda 265 265.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88743e+03 2.40460e+04 3.38322e+04 1.06999e+02 -5.09089e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32373e+03 -5.41943e+04 1.99092e+04 -6.06627e+05 -2.25824e+04 Potential Pressure (bar) -5.98349e+05 -2.18837e+03 Step Time Lambda 266 266.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93403e+03 2.40296e+04 3.38281e+04 1.05888e+02 -5.08946e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32479e+03 -5.41996e+04 1.99179e+04 -6.06662e+05 -2.25822e+04 Potential Pressure (bar) -5.98354e+05 -2.18849e+03 Step Time Lambda 267 267.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93326e+03 2.40529e+04 3.38253e+04 1.07172e+02 -5.08839e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32200e+03 -5.41923e+04 1.99496e+04 -6.06749e+05 -2.25829e+04 Potential Pressure (bar) -5.98385e+05 -2.18881e+03 Step Time Lambda 268 268.00000 0.00000 Step Time Lambda 269 269.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85491e+03 2.40269e+04 3.38232e+04 1.06313e+02 -5.08769e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32276e+03 -5.41963e+04 1.99505e+04 -6.06759e+05 -2.25827e+04 Potential Pressure (bar) -5.98505e+05 -2.18884e+03 Step Time Lambda 270 270.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97626e+03 2.40544e+04 3.38106e+04 1.07241e+02 -5.08318e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31881e+03 -5.41899e+04 2.00320e+04 -6.06999e+05 -2.25838e+04 Potential Pressure (bar) -5.98524e+05 -2.18970e+03 Step Time Lambda 271 271.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87232e+03 2.40189e+04 3.38081e+04 1.06023e+02 -5.08237e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31990e+03 -5.41955e+04 2.00308e+04 -6.07006e+05 -2.25834e+04 Potential Pressure (bar) -5.98680e+05 -2.18971e+03 Step Time Lambda 272 272.00000 0.00000 Step Time Lambda 273 273.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87692e+03 2.40299e+04 3.38049e+04 1.06654e+02 -5.08115e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31820e+03 -5.41916e+04 2.00568e+04 -6.07080e+05 -2.25841e+04 Potential Pressure (bar) -5.98714e+05 -2.18889e+03 Step Time Lambda 274 274.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89273e+03 2.40161e+04 3.38013e+04 1.05854e+02 -5.07992e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31871e+03 -5.41955e+04 2.00666e+04 -6.07116e+05 -2.25838e+04 Potential Pressure (bar) -5.98745e+05 -2.18901e+03 Step Time Lambda 275 275.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90405e+03 2.40332e+04 3.37982e+04 1.06771e+02 -5.07877e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31663e+03 -5.41900e+04 2.00956e+04 -6.07196e+05 -2.25844e+04 Potential Pressure (bar) -5.98767e+05 -2.18930e+03 Step Time Lambda 276 276.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93411e+03 2.40150e+04 3.37946e+04 1.05634e+02 -5.07750e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31763e+03 -5.41957e+04 2.01020e+04 -6.07224e+05 -2.25844e+04 Potential Pressure (bar) -5.98786e+05 -2.18939e+03 Step Time Lambda 277 277.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95995e+03 2.40417e+04 3.37917e+04 1.06962e+02 -5.07643e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31503e+03 -5.41881e+04 2.01353e+04 -6.07314e+05 -2.25848e+04 Potential Pressure (bar) -5.98787e+05 -2.18971e+03 Step Time Lambda 278 278.00000 0.00000 Step Time Lambda 279 279.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85560e+03 2.40123e+04 3.37897e+04 1.06075e+02 -5.07580e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31569e+03 -5.41922e+04 2.01350e+04 -6.07321e+05 -2.25846e+04 Potential Pressure (bar) -5.98934e+05 -2.18974e+03 Step Time Lambda 280 280.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.01021e+03 2.40405e+04 3.37694e+04 1.07002e+02 -5.06827e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31042e+03 -5.41849e+04 2.02620e+04 -6.07690e+05 -2.25864e+04 Potential Pressure (bar) -5.99013e+05 -2.19104e+03 Step Time Lambda 281 281.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87180e+03 2.40009e+04 3.37672e+04 1.05731e+02 -5.06771e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31126e+03 -5.41908e+04 2.02598e+04 -6.07694e+05 -2.25862e+04 Potential Pressure (bar) -5.99205e+05 -2.19105e+03 Step Time Lambda 282 282.00000 0.00000 Step Time Lambda 283 283.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89038e+03 2.40132e+04 3.37635e+04 1.06369e+02 -5.06633e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30964e+03 -5.41867e+04 2.02889e+04 -6.07776e+05 -2.25864e+04 Potential Pressure (bar) -5.99228e+05 -2.19133e+03 Step Time Lambda 284 284.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89179e+03 2.39982e+04 3.37605e+04 1.05554e+02 -5.06525e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31008e+03 -5.41908e+04 2.02965e+04 -6.07803e+05 -2.25863e+04 Potential Pressure (bar) -5.99268e+05 -2.19144e+03 Step Time Lambda 285 285.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92376e+03 2.40175e+04 3.37571e+04 1.06485e+02 -5.06395e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30820e+03 -5.41852e+04 2.03274e+04 -6.07888e+05 -2.25870e+04 Potential Pressure (bar) -5.99270e+05 -2.19173e+03 Step Time Lambda 286 286.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93412e+03 2.39974e+04 3.37539e+04 1.05329e+02 -5.06285e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30902e+03 -5.41912e+04 2.03320e+04 -6.07908e+05 -2.25867e+04 Potential Pressure (bar) -5.99305e+05 -2.19181e+03 Step Time Lambda 287 287.00000 0.00000 Step Time Lambda 288 288.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85880e+03 2.39987e+04 3.37523e+04 1.05939e+02 -5.06221e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30772e+03 -5.41872e+04 2.03486e+04 -6.07955e+05 -2.25872e+04 Potential Pressure (bar) -5.99408e+05 -2.19197e+03 Step Time Lambda 289 289.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97549e+03 2.39948e+04 3.37412e+04 1.05135e+02 -5.05825e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30666e+03 -5.41907e+04 2.04031e+04 -6.08117e+05 -2.25875e+04 Potential Pressure (bar) -5.99419e+05 -2.19254e+03 Step Time Lambda 290 290.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87235e+03 2.39974e+04 3.37395e+04 1.06022e+02 -5.05748e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30493e+03 -5.41849e+04 2.04243e+04 -6.08175e+05 -2.25881e+04 Potential Pressure (bar) -5.99554e+05 -2.19274e+03 Step Time Lambda 291 291.00000 0.00000 Step Time Lambda 292 292.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88271e+03 2.39874e+04 3.37362e+04 1.05419e+02 -5.05631e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30501e+03 -5.41878e+04 2.04360e+04 -6.08212e+05 -2.25878e+04 Potential Pressure (bar) -5.99586e+05 -2.19287e+03 Step Time Lambda 293 293.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88919e+03 2.39988e+04 3.37332e+04 1.06086e+02 -5.05514e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30355e+03 -5.41836e+04 2.04619e+04 -6.08283e+05 -2.25883e+04 Potential Pressure (bar) -5.99613e+05 -2.19493e+03 Step Time Lambda 294 294.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90855e+03 2.39856e+04 3.37299e+04 1.05238e+02 -5.05396e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30394e+03 -5.41880e+04 2.04710e+04 -6.08314e+05 -2.25880e+04 Potential Pressure (bar) -5.99636e+05 -2.19505e+03 Step Time Lambda 295 295.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92381e+03 2.40035e+04 3.37270e+04 1.06209e+02 -5.05278e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30217e+03 -5.41820e+04 2.05000e+04 -6.08392e+05 -2.25887e+04 Potential Pressure (bar) -5.99650e+05 -2.19532e+03 Step Time Lambda 296 296.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96120e+03 2.39862e+04 3.37237e+04 1.05010e+02 -5.05164e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30297e+03 -5.41885e+04 2.05054e+04 -6.08414e+05 -2.25883e+04 Potential Pressure (bar) -5.99657e+05 -2.19540e+03 Step Time Lambda 297 297.00000 0.00000 Step Time Lambda 298 298.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85960e+03 2.39846e+04 3.37222e+04 1.05642e+02 -5.05104e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30168e+03 -5.41842e+04 2.05214e+04 -6.08458e+05 -2.25890e+04 Potential Pressure (bar) -5.99786e+05 -2.19555e+03 Step Time Lambda 299 299.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.01254e+03 2.39818e+04 3.37039e+04 1.04763e+02 -5.04407e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29920e+03 -5.41873e+04 2.06196e+04 -6.08742e+05 -2.25894e+04 Potential Pressure (bar) -5.99847e+05 -2.19654e+03 Step Time Lambda 300 300.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87180e+03 2.39802e+04 3.37024e+04 1.05691e+02 -5.04351e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29750e+03 -5.41812e+04 2.06402e+04 -6.08798e+05 -2.25902e+04 Potential Pressure (bar) -6.00022e+05 -2.19673e+03 Step Time Lambda 301 301.00000 0.00000 Step Time Lambda 302 302.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89690e+03 2.39716e+04 3.36986e+04 1.05045e+02 -5.04203e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29750e+03 -5.41843e+04 2.06551e+04 -6.08842e+05 -2.25902e+04 Potential Pressure (bar) -6.00043e+05 -2.19690e+03 Step Time Lambda 303 303.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88846e+03 2.39817e+04 3.36962e+04 1.05747e+02 -5.04111e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29615e+03 -5.41798e+04 2.06786e+04 -6.08906e+05 -2.25908e+04 Potential Pressure (bar) -6.00080e+05 -2.19711e+03 Step Time Lambda 304 304.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92961e+03 2.39708e+04 3.36926e+04 1.04856e+02 -5.03969e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29649e+03 -5.41846e+04 2.06895e+04 -6.08941e+05 -2.25902e+04 Potential Pressure (bar) -6.00082e+05 -2.19863e+03 Step Time Lambda 305 305.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92430e+03 2.39868e+04 3.36901e+04 1.05874e+02 -5.03873e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29481e+03 -5.41782e+04 2.07170e+04 -6.09014e+05 -2.25909e+04 Potential Pressure (bar) -6.00114e+05 -2.19888e+03 Step Time Lambda 306 306.00000 0.00000 Step Time Lambda 307 307.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86450e+03 2.39675e+04 3.36883e+04 1.05191e+02 -5.03803e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29507e+03 -5.41817e+04 2.07195e+04 -6.09025e+05 -2.25910e+04 Potential Pressure (bar) -6.00208e+05 -2.19892e+03 Step Time Lambda 308 308.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95828e+03 2.39883e+04 3.36785e+04 1.05916e+02 -5.03413e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29248e+03 -5.41763e+04 2.07880e+04 -6.09212e+05 -2.25917e+04 Potential Pressure (bar) -6.00220e+05 -2.19957e+03 Step Time Lambda 309 309.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87906e+03 2.39618e+04 3.36764e+04 1.04946e+02 -5.03338e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29287e+03 -5.41813e+04 2.07891e+04 -6.09222e+05 -2.25916e+04 Potential Pressure (bar) -6.00341e+05 -2.19810e+03 Step Time Lambda 310 310.00000 0.00000 Step Time Lambda 311 311.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88024e+03 2.39695e+04 3.36736e+04 1.05449e+02 -5.03231e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29179e+03 -5.41779e+04 2.08119e+04 -6.09284e+05 -2.25918e+04 Potential Pressure (bar) -6.00371e+05 -2.19830e+03 Step Time Lambda 312 312.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89598e+03 2.39598e+04 3.36705e+04 1.04802e+02 -5.03106e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29184e+03 -5.41814e+04 2.08234e+04 -6.09318e+05 -2.25915e+04 Potential Pressure (bar) -6.00395e+05 -2.19843e+03 Step Time Lambda 313 313.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90141e+03 2.39718e+04 3.36678e+04 1.05531e+02 -5.02997e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29055e+03 -5.41766e+04 2.08488e+04 -6.09385e+05 -2.25921e+04 Potential Pressure (bar) -6.00419e+05 -2.19866e+03 Step Time Lambda 314 314.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92996e+03 2.39592e+04 3.36647e+04 1.04618e+02 -5.02873e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29087e+03 -5.41817e+04 2.08572e+04 -6.09413e+05 -2.25919e+04 Potential Pressure (bar) -6.00430e+05 -2.19877e+03 Step Time Lambda 315 315.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94543e+03 2.39782e+04 3.36620e+04 1.05677e+02 -5.02768e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28931e+03 -5.41749e+04 2.08862e+04 -6.09488e+05 -2.25927e+04 Potential Pressure (bar) -6.00439e+05 -2.19901e+03 Step Time Lambda 316 316.00000 0.00000 Step Time Lambda 317 317.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86481e+03 2.39560e+04 3.36604e+04 1.04966e+02 -5.02704e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28950e+03 -5.41787e+04 2.08876e+04 -6.09497e+05 -2.25925e+04 Potential Pressure (bar) -6.00555e+05 -2.19905e+03 Step Time Lambda 318 318.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.98569e+03 2.39784e+04 3.36454e+04 1.05700e+02 -5.02109e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28609e+03 -5.41726e+04 2.09886e+04 -6.09771e+05 -2.25936e+04 Potential Pressure (bar) -6.00598e+05 -2.19999e+03 Step Time Lambda 319 319.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87842e+03 2.39482e+04 3.36435e+04 1.04685e+02 -5.02041e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28634e+03 -5.41780e+04 2.09886e+04 -6.09777e+05 -2.25932e+04 Potential Pressure (bar) -6.00748e+05 -2.20003e+03 Step Time Lambda 320 320.00000 0.00000 Step Time Lambda 321 321.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89065e+03 2.39571e+04 3.36404e+04 1.05197e+02 -5.01909e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28528e+03 -5.41744e+04 2.10141e+04 -6.09845e+05 -2.25940e+04 Potential Pressure (bar) -6.00771e+05 -2.20026e+03 Step Time Lambda 322 322.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89518e+03 2.39462e+04 3.36377e+04 1.04534e+02 -5.01805e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28531e+03 -5.41780e+04 2.10231e+04 -6.09872e+05 -2.25937e+04 Potential Pressure (bar) -6.00802e+05 -2.20036e+03 Step Time Lambda 323 323.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91698e+03 2.39603e+04 3.36348e+04 1.05282e+02 -5.01684e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28413e+03 -5.41730e+04 2.10504e+04 -6.09944e+05 -2.25942e+04 Potential Pressure (bar) -6.00810e+05 -2.20060e+03 Step Time Lambda 324 324.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93026e+03 2.39459e+04 3.36320e+04 1.04345e+02 -5.01575e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28436e+03 -5.41784e+04 2.10569e+04 -6.09965e+05 -2.25940e+04 Potential Pressure (bar) -6.00834e+05 -2.20069e+03 Step Time Lambda 325 325.00000 0.00000 Step Time Lambda 326 326.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86638e+03 2.39458e+04 3.36306e+04 1.04839e+02 -5.01516e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28354e+03 -5.41749e+04 2.10715e+04 -6.10005e+05 -2.25942e+04 Potential Pressure (bar) -6.00922e+05 -2.20081e+03 Step Time Lambda 327 327.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.96440e+03 2.39434e+04 3.36196e+04 1.04160e+02 -5.01076e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28207e+03 -5.41779e+04 2.11326e+04 -6.10172e+05 -2.25945e+04 Potential Pressure (bar) -6.00949e+05 -2.20300e+03 Step Time Lambda 328 328.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87671e+03 2.39438e+04 3.36180e+04 1.04878e+02 -5.01012e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28101e+03 -5.41729e+04 2.11511e+04 -6.10222e+05 -2.25952e+04 Potential Pressure (bar) -6.01065e+05 -2.20315e+03 Step Time Lambda 329 329.00000 0.00000 Step Time Lambda 330 330.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88764e+03 2.39366e+04 3.36150e+04 1.04381e+02 -5.00893e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28084e+03 -5.41755e+04 2.11640e+04 -6.10258e+05 -2.25950e+04 Potential Pressure (bar) -6.01090e+05 -2.20329e+03 Step Time Lambda 331 331.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88981e+03 2.39447e+04 3.36124e+04 1.04920e+02 -5.00790e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27990e+03 -5.41718e+04 2.11867e+04 -6.10318e+05 -2.25956e+04 Potential Pressure (bar) -6.01117e+05 -2.20349e+03 Step Time Lambda 332 332.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90918e+03 2.39354e+04 3.36095e+04 1.04227e+02 -5.00671e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27988e+03 -5.41757e+04 2.11972e+04 -6.10348e+05 -2.25952e+04 Potential Pressure (bar) -6.01134e+05 -2.20361e+03 Step Time Lambda 333 333.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91708e+03 2.39482e+04 3.36070e+04 1.05011e+02 -5.00571e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27879e+03 -5.41704e+04 2.12227e+04 -6.10415e+05 -2.25957e+04 Potential Pressure (bar) -6.01152e+05 -2.20382e+03 Step Time Lambda 334 334.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95269e+03 2.39361e+04 3.36040e+04 1.04034e+02 -5.00454e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27900e+03 -5.41762e+04 2.12300e+04 -6.10437e+05 -2.25955e+04 Potential Pressure (bar) -6.01153e+05 -2.20262e+03 Step Time Lambda 335 335.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97386e+03 2.39568e+04 3.36015e+04 1.05171e+02 -5.00357e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27771e+03 -5.41688e+04 2.12594e+04 -6.10512e+05 -2.25962e+04 Potential Pressure (bar) -6.01153e+05 -2.20285e+03 Step Time Lambda 336 336.00000 0.00000 Step Time Lambda 337 337.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86911e+03 2.39309e+04 3.36000e+04 1.04400e+02 -5.00295e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27775e+03 -5.41729e+04 2.12599e+04 -6.10519e+05 -2.25958e+04 Potential Pressure (bar) -6.01295e+05 -2.20289e+03 Step Time Lambda 338 338.00000 0.00000 Step Time Lambda 339 339.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89859e+03 2.39383e+04 3.35930e+04 1.04772e+02 -5.00020e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27619e+03 -5.41697e+04 2.13086e+04 -6.10648e+05 -2.25962e+04 Potential Pressure (bar) -6.01344e+05 -2.20333e+03 Step Time Lambda 340 340.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87562e+03 2.39269e+04 3.35912e+04 1.04254e+02 -4.99941e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27612e+03 -5.41727e+04 2.13145e+04 -6.10666e+05 -2.25963e+04 Potential Pressure (bar) -6.01396e+05 -2.20340e+03 Step Time Lambda 341 341.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92054e+03 2.39399e+04 3.35866e+04 1.04812e+02 -4.99764e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27496e+03 -5.41685e+04 2.13505e+04 -6.10759e+05 -2.25967e+04 Potential Pressure (bar) -6.01397e+05 -2.20372e+03 Step Time Lambda 342 342.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89143e+03 2.39244e+04 3.35845e+04 1.04084e+02 -4.99680e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27494e+03 -5.41728e+04 2.13554e+04 -6.10776e+05 -2.25967e+04 Potential Pressure (bar) -6.01461e+05 -2.20379e+03 Step Time Lambda 343 343.00000 0.00000 Step Time Lambda 344 344.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87400e+03 2.39277e+04 3.35827e+04 1.04466e+02 -4.99610e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27431e+03 -5.41699e+04 2.13717e+04 -6.10818e+05 -2.25970e+04 Potential Pressure (bar) -6.01500e+05 -2.20393e+03 Step Time Lambda 345 345.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90797e+03 2.39229e+04 3.35786e+04 1.03960e+02 -4.99439e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27387e+03 -5.41728e+04 2.13924e+04 -6.10875e+05 -2.25968e+04 Potential Pressure (bar) -6.01515e+05 -2.20414e+03 Step Time Lambda 346 346.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88568e+03 2.39282e+04 3.35766e+04 1.04512e+02 -4.99365e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27311e+03 -5.41688e+04 2.14117e+04 -6.10925e+05 -2.25972e+04 Potential Pressure (bar) -6.01561e+05 -2.20429e+03 Step Time Lambda 347 347.00000 0.00000 Step Time Lambda 348 348.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87314e+03 2.39204e+04 3.35748e+04 1.04138e+02 -4.99294e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27295e+03 -5.41709e+04 2.14190e+04 -6.10946e+05 -2.25972e+04 Potential Pressure (bar) -6.01600e+05 -2.20438e+03 Step Time Lambda 349 349.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89774e+03 2.39282e+04 3.35702e+04 1.04529e+02 -4.99112e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27188e+03 -5.41678e+04 2.14532e+04 -6.11035e+05 -2.25976e+04 Potential Pressure (bar) -6.01624e+05 -2.20468e+03 Step Time Lambda 350 350.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88213e+03 2.39176e+04 3.35682e+04 1.03997e+02 -4.99037e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27176e+03 -5.41709e+04 2.14600e+04 -6.11055e+05 -2.25974e+04 Potential Pressure (bar) -6.01670e+05 -2.20476e+03 Step Time Lambda 351 351.00000 0.00000 Step Time Lambda 352 352.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87231e+03 2.39201e+04 3.35663e+04 1.04272e+02 -4.98967e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27123e+03 -5.41687e+04 2.14752e+04 -6.11095e+05 -2.25978e+04 Potential Pressure (bar) -6.01702e+05 -2.20489e+03 Step Time Lambda 353 353.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89146e+03 2.39155e+04 3.35623e+04 1.03890e+02 -4.98808e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27070e+03 -5.41707e+04 2.14968e+04 -6.11153e+05 -2.25979e+04 Potential Pressure (bar) -6.01731e+05 -2.20510e+03 Step Time Lambda 354 354.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87886e+03 2.39196e+04 3.35603e+04 1.04292e+02 -4.98733e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27008e+03 -5.41677e+04 2.15144e+04 -6.11199e+05 -2.25983e+04 Potential Pressure (bar) -6.01767e+05 -2.20525e+03 Step Time Lambda 355 355.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90876e+03 2.39142e+04 3.35569e+04 1.03760e+02 -4.98597e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26974e+03 -5.41708e+04 2.15309e+04 -6.11243e+05 -2.25981e+04 Potential Pressure (bar) -6.01777e+05 -2.20542e+03 Step Time Lambda 356 356.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89384e+03 2.39209e+04 3.35548e+04 1.04343e+02 -4.98519e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26900e+03 -5.41666e+04 2.15514e+04 -6.11296e+05 -2.25987e+04 Potential Pressure (bar) -6.01817e+05 -2.20558e+03 Step Time Lambda 357 357.00000 0.00000 Step Time Lambda 358 358.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87316e+03 2.39118e+04 3.35532e+04 1.03948e+02 -4.98455e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26885e+03 -5.41688e+04 2.15573e+04 -6.11313e+05 -2.25984e+04 Potential Pressure (bar) -6.01862e+05 -2.20565e+03 Step Time Lambda 359 359.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90878e+03 2.39210e+04 3.35474e+04 1.04354e+02 -4.98243e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26761e+03 -5.41654e+04 2.15997e+04 -6.11423e+05 -2.25991e+04 Potential Pressure (bar) -6.01888e+05 -2.20602e+03 Step Time Lambda 360 360.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88193e+03 2.39086e+04 3.35456e+04 1.03792e+02 -4.98170e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26748e+03 -5.41688e+04 2.16052e+04 -6.11440e+05 -2.25988e+04 Potential Pressure (bar) -6.01944e+05 -2.20609e+03 Step Time Lambda 361 361.00000 0.00000 Step Time Lambda 362 362.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87612e+03 2.39117e+04 3.35435e+04 1.04081e+02 -4.98094e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26694e+03 -5.41665e+04 2.16220e+04 -6.11483e+05 -2.25990e+04 Potential Pressure (bar) -6.01974e+05 -2.20623e+03 Step Time Lambda 363 363.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89139e+03 2.39068e+04 3.35403e+04 1.03686e+02 -4.97970e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26653e+03 -5.41688e+04 2.16385e+04 -6.11527e+05 -2.25990e+04 Potential Pressure (bar) -6.01998e+05 -2.20640e+03 Step Time Lambda 364 364.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88477e+03 2.39118e+04 3.35382e+04 1.04108e+02 -4.97895e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26592e+03 -5.41656e+04 2.16576e+04 -6.11577e+05 -2.25995e+04 Potential Pressure (bar) -6.02029e+05 -2.20655e+03 Step Time Lambda 365 365.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90954e+03 2.39057e+04 3.35352e+04 1.03555e+02 -4.97779e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26563e+03 -5.41689e+04 2.16710e+04 -6.11613e+05 -2.25993e+04 Potential Pressure (bar) -6.02040e+05 -2.20557e+03 Step Time Lambda 366 366.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90363e+03 2.39138e+04 3.35329e+04 1.04170e+02 -4.97705e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26493e+03 -5.41644e+04 2.16928e+04 -6.11668e+05 -2.25998e+04 Potential Pressure (bar) -6.02069e+05 -2.20574e+03 Step Time Lambda 367 367.00000 0.00000 Step Time Lambda 368 368.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87333e+03 2.39033e+04 3.35315e+04 1.03754e+02 -4.97648e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26477e+03 -5.41668e+04 2.16975e+04 -6.11682e+05 -2.25994e+04 Potential Pressure (bar) -6.02124e+05 -2.20580e+03 Step Time Lambda 369 369.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92187e+03 2.39137e+04 3.35239e+04 1.04167e+02 -4.97365e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26327e+03 -5.41631e+04 2.17529e+04 -6.11824e+05 -2.26005e+04 Potential Pressure (bar) -6.02158e+05 -2.20627e+03 Step Time Lambda 370 370.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88177e+03 2.38994e+04 3.35222e+04 1.03577e+02 -4.97303e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26309e+03 -5.41667e+04 2.17571e+04 -6.11838e+05 -2.26002e+04 Potential Pressure (bar) -6.02227e+05 -2.20634e+03 Step Time Lambda 371 371.00000 0.00000 Step Time Lambda 372 372.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88082e+03 2.39031e+04 3.35199e+04 1.03877e+02 -4.97223e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26254e+03 -5.41643e+04 2.17759e+04 -6.11886e+05 -2.26003e+04 Potential Pressure (bar) -6.02254e+05 -2.20649e+03 Step Time Lambda 373 373.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89133e+03 2.38976e+04 3.35172e+04 1.03468e+02 -4.97126e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26220e+03 -5.41667e+04 2.17891e+04 -6.11921e+05 -2.26003e+04 Potential Pressure (bar) -6.02277e+05 -2.20663e+03 Step Time Lambda 374 374.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89196e+03 2.39037e+04 3.35149e+04 1.03909e+02 -4.97043e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26161e+03 -5.41633e+04 2.18097e+04 -6.11973e+05 -2.26007e+04 Potential Pressure (bar) -6.02301e+05 -2.20520e+03 Step Time Lambda 375 375.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91028e+03 2.38967e+04 3.35123e+04 1.03338e+02 -4.96945e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26133e+03 -5.41669e+04 2.18207e+04 -6.12003e+05 -2.26003e+04 Potential Pressure (bar) -6.02315e+05 -2.20533e+03 Step Time Lambda 376 376.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91531e+03 2.39066e+04 3.35099e+04 1.03979e+02 -4.96868e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26069e+03 -5.41621e+04 2.18437e+04 -6.12061e+05 -2.26012e+04 Potential Pressure (bar) -6.02334e+05 -2.20550e+03 Step Time Lambda 377 377.00000 0.00000 Step Time Lambda 378 378.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87374e+03 2.38945e+04 3.35086e+04 1.03544e+02 -4.96820e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26050e+03 -5.41648e+04 2.18474e+04 -6.12072e+05 -2.26008e+04 Potential Pressure (bar) -6.02399e+05 -2.20556e+03 Step Time Lambda 379 379.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.93721e+03 2.39057e+04 3.34976e+04 1.03949e+02 -4.96425e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25845e+03 -5.41606e+04 2.19265e+04 -6.12274e+05 -2.26016e+04 Potential Pressure (bar) -6.02457e+05 -2.20624e+03 Step Time Lambda 380 380.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88176e+03 2.38891e+04 3.34961e+04 1.03331e+02 -4.96377e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25821e+03 -5.41644e+04 2.19297e+04 -6.12285e+05 -2.26015e+04 Potential Pressure (bar) -6.02542e+05 -2.20629e+03 Step Time Lambda 381 381.00000 0.00000 Step Time Lambda 382 382.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88666e+03 2.38936e+04 3.34934e+04 1.03641e+02 -4.96291e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25766e+03 -5.41618e+04 2.19509e+04 -6.12339e+05 -2.26018e+04 Potential Pressure (bar) -6.02566e+05 -2.20646e+03 Step Time Lambda 383 383.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89136e+03 2.38874e+04 3.34911e+04 1.03222e+02 -4.96211e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25734e+03 -5.41645e+04 2.19616e+04 -6.12367e+05 -2.26017e+04 Potential Pressure (bar) -6.02591e+05 -2.20658e+03 Step Time Lambda 384 384.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90066e+03 2.38948e+04 3.34886e+04 1.03678e+02 -4.96124e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25679e+03 -5.41609e+04 2.19839e+04 -6.12424e+05 -2.26022e+04 Potential Pressure (bar) -6.02608e+05 -2.20675e+03 Step Time Lambda 385 385.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91111e+03 2.38867e+04 3.34863e+04 1.03086e+02 -4.96049e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25650e+03 -5.41648e+04 2.19930e+04 -6.12448e+05 -2.26019e+04 Potential Pressure (bar) -6.02627e+05 -2.20686e+03 Step Time Lambda 386 386.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92912e+03 2.38984e+04 3.34838e+04 1.03751e+02 -4.95961e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25594e+03 -5.41597e+04 2.20173e+04 -6.12508e+05 -2.26023e+04 Potential Pressure (bar) -6.02632e+05 -2.20704e+03 Step Time Lambda 387 387.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95193e+03 2.38880e+04 3.34815e+04 1.02917e+02 -4.95885e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25569e+03 -5.41653e+04 2.20238e+04 -6.12527e+05 -2.26019e+04 Potential Pressure (bar) -6.02640e+05 -2.20713e+03 Step Time Lambda 388 388.00000 0.00000 Step Time Lambda 389 389.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87503e+03 2.38848e+04 3.34802e+04 1.03352e+02 -4.95842e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25525e+03 -5.41617e+04 2.20369e+04 -6.12560e+05 -2.26024e+04 Potential Pressure (bar) -6.02738e+05 -2.20723e+03 Step Time Lambda 390 390.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.99159e+03 2.38866e+04 3.34685e+04 1.02726e+02 -4.95457e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25339e+03 -5.41650e+04 2.21101e+04 -6.12747e+05 -2.26028e+04 Potential Pressure (bar) -6.02752e+05 -2.20931e+03 Step Time Lambda 391 391.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88536e+03 2.38826e+04 3.34670e+04 1.03361e+02 -4.95414e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25284e+03 -5.41599e+04 2.21268e+04 -6.12790e+05 -2.26032e+04 Potential Pressure (bar) -6.02885e+05 -2.20943e+03 Step Time Lambda 392 392.00000 0.00000 Step Time Lambda 393 393.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90181e+03 2.38775e+04 3.34644e+04 1.02915e+02 -4.95322e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25246e+03 -5.41627e+04 2.21401e+04 -6.12825e+05 -2.26030e+04 Potential Pressure (bar) -6.02900e+05 -2.20812e+03 Step Time Lambda 394 394.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89925e+03 2.38838e+04 3.34622e+04 1.03393e+02 -4.95256e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25199e+03 -5.41589e+04 2.21601e+04 -6.12875e+05 -2.26035e+04 Potential Pressure (bar) -6.02926e+05 -2.20828e+03 Step Time Lambda 395 395.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92705e+03 2.38775e+04 3.34597e+04 1.02773e+02 -4.95167e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25166e+03 -5.41630e+04 2.21707e+04 -6.12902e+05 -2.26032e+04 Potential Pressure (bar) -6.02928e+05 -2.20840e+03 Step Time Lambda 396 396.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92880e+03 2.38877e+04 3.34575e+04 1.03469e+02 -4.95107e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25117e+03 -5.41576e+04 2.21935e+04 -6.12958e+05 -2.26037e+04 Potential Pressure (bar) -6.02946e+05 -2.20856e+03 Step Time Lambda 397 397.00000 0.00000 Step Time Lambda 398 398.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87742e+03 2.38739e+04 3.34563e+04 1.02995e+02 -4.95065e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25091e+03 -5.41606e+04 2.21966e+04 -6.12968e+05 -2.26035e+04 Potential Pressure (bar) -6.03023e+05 -2.20861e+03 Step Time Lambda 399 399.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95664e+03 2.38888e+04 3.34474e+04 1.03466e+02 -4.94781e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24942e+03 -5.41563e+04 2.22630e+04 -6.13133e+05 -2.26043e+04 Potential Pressure (bar) -6.03034e+05 -2.20767e+03 Step Time Lambda 400 400.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88815e+03 2.38698e+04 3.34460e+04 1.02796e+02 -4.94742e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24908e+03 -5.41606e+04 2.22654e+04 -6.13142e+05 -2.26038e+04 Potential Pressure (bar) -6.03134e+05 -2.20772e+03 Step Time Lambda 401 401.00000 0.00000 Step Time Lambda 402 402.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89212e+03 2.38747e+04 3.34436e+04 1.03135e+02 -4.94667e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24863e+03 -5.41578e+04 2.22854e+04 -6.13192e+05 -2.26044e+04 Potential Pressure (bar) -6.03156e+05 -2.20788e+03 Step Time Lambda 403 403.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90105e+03 2.38687e+04 3.34414e+04 1.02686e+02 -4.94598e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24827e+03 -5.41608e+04 2.22960e+04 -6.13219e+05 -2.26042e+04 Potential Pressure (bar) -6.03176e+05 -2.20799e+03 Step Time Lambda 404 404.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90974e+03 2.38766e+04 3.34390e+04 1.03181e+02 -4.94525e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24785e+03 -5.41567e+04 2.23176e+04 -6.13273e+05 -2.26048e+04 Potential Pressure (bar) -6.03190e+05 -2.20815e+03 Step Time Lambda 405 405.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92740e+03 2.38688e+04 3.34368e+04 1.02546e+02 -4.94456e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24749e+03 -5.41612e+04 2.23261e+04 -6.13295e+05 -2.26044e+04 Potential Pressure (bar) -6.03200e+05 -2.20825e+03 Step Time Lambda 406 406.00000 0.00000 Step Time Lambda 407 407.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87694e+03 2.38671e+04 3.34356e+04 1.02879e+02 -4.94423e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24719e+03 -5.41584e+04 2.23378e+04 -6.13324e+05 -2.26047e+04 Potential Pressure (bar) -6.03269e+05 -2.20834e+03 Steepest Descents converged to Fmax < 1000 in 408 steps Potential Energy = -6.0326931e+05 Maximum force = 9.7386566e+02 on atom 11333 Norm of force = 1.9444391e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 2571.180091 2571.180 0.3 NB VdW & Elec. [V&F] 795099.596092 795099.596 78.9 1,4 nonbonded interactions 20.508936 1845.804 0.2 Calc Weights 64.891584 2336.097 0.2 Spread Q Bspline 1384.353792 2768.708 0.3 Gather F Bspline 1384.353792 8306.123 0.8 3D-FFT 4874.274816 38994.199 3.9 Solve PME 1.279488 81.887 0.0 NS-Pairs 6925.903865 145443.981 14.4 Reset In Box 12.132288 36.397 0.0 CG-CoM 26.189904 78.570 0.0 Bonds 7.398264 436.498 0.0 Propers 24.547320 5621.336 0.6 Impropers 0.115872 24.101 0.0 Virial 21.777408 391.993 0.0 Settle 9.498240 3067.932 0.3 (null) 0.011832 0.000 0.0 ----------------------------------------------------------------------------- Total 1007104.401 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 79312.7 R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 8 1 493 1.433 57.070 1.7 DD comm. load 8 1 1 0.000 0.002 0.0 Neighbor search 8 1 408 16.149 643.056 19.7 Comm. coord. 8 1 408 0.217 8.631 0.3 Force 8 1 408 13.531 538.789 16.5 Wait + Comm. F 8 1 408 0.417 16.585 0.5 PME mesh 8 1 408 8.831 351.657 10.8 Constraints 8 1 815 0.079 3.155 0.1 Comm. energies 8 1 408 0.217 8.645 0.3 Rest 8 41.240 1642.175 50.2 ----------------------------------------------------------------------------- Total 8 82.114 3269.765 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 8 1 816 7.330 291.895 8.9 PME spread/gather 8 1 816 0.458 18.235 0.6 PME 3D-FFT 8 1 816 0.510 20.325 0.6 PME 3D-FFT Comm. 8 1 816 0.428 17.025 0.5 PME solve 8 1 408 0.104 4.143 0.1 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 404.370 82.114 492.4 (steps/hour) Performance: 17887.2 Finished mdrun on node 0 Tue Jan 6 17:27:08 2015