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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/larutan/UreaAir/SistemLarutan/nve.log

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First launching
2 years ago
:-) GROMACS - gmx mdrun, 2021.3 (-:
GROMACS is written by:
Andrey Alekseenko Emile Apol Rossen Apostolov
Paul Bauer Herman J.C. Berendsen Par Bjelkmar
Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra
Gilles Gouaillardet Alan Gray Gerrit Groenhof
Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
Aleksei Iupinov Christoph Junghans Joe Jordan
Dimitrios Karkoulis Peter Kasson Jiri Kraus
Carsten Kutzner Per Larsson Justin A. Lemkul
Viveca Lindahl Magnus Lundborg Erik Marklund
Pascal Merz Pieter Meulenhoff Teemu Murtola
Szilard Pall Sander Pronk Roland Schulz
Michael Shirts Alexey Shvetsov Alfons Sijbers
Peter Tieleman Jon Vincent Teemu Virolainen
Christian Wennberg Maarten Wolf Artem Zhmurov
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: gmx mdrun, version 2021.3
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan
Process ID: 58115
Command line:
gmx -quiet mdrun -deffnm nve -ntmpi 1 -v true
GROMACS version: 2021.3
Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
Running on 1 node with total 4 cores, 8 logical cores
Hardware detected:
CPU info:
Vendor: Intel
Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz
Family: 6 Model: 140 Stepping: 1
Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units)
Hardware topology: Basic
Sockets, cores, and logical processors:
Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7]
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------
++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5053201
-------- -------- --- Thank You --- -------- --------
The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1
Input Parameters:
integrator = md
tinit = 0
dt = 0.001
nsteps = 100000
init-step = 0
simulation-part = 1
mts = false
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = -5902363
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 100
nstvout = 0
nstfout = 0
nstlog = 100
nstcalcenergy = 100
nstenergy = 100
nstxout-compressed = 0
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 10
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = -1
rlist = 0.782539
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 0.711399
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 0.711399
DispCorr = EnerPres
table-extension = 1
fourierspacing = 0.16
fourier-nx = 12
fourier-ny = 12
fourier-nz = 12
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
tcoupl = No
nsttcouple = -1
nh-chain-length = 0
print-nose-hoover-chain-variables = false
pcoupl = No
pcoupltype = Isotropic
nstpcouple = -1
tau-p = 1
compressibility (3x3):
compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p (3x3):
ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
refcoord-scaling = No
posres-com (3):
posres-com[0]= 0.00000e+00
posres-com[1]= 0.00000e+00
posres-com[2]= 0.00000e+00
posres-comB (3):
posres-comB[0]= 0.00000e+00
posres-comB[1]= 0.00000e+00
posres-comB[2]= 0.00000e+00
QMMM = false
qm-opts:
ngQM = 0
constraint-algorithm = Lincs
continuation = false
Shake-SOR = false
shake-tol = 0.0001
lincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
nwall = 0
wall-type = 9-3
wall-r-linpot = -1
wall-atomtype[0] = -1
wall-atomtype[1] = -1
wall-density[0] = 0
wall-density[1] = 0
wall-ewald-zfac = 3
pull = false
awh = false
rotation = false
interactiveMD = false
disre = No
disre-weighting = Conservative
disre-mixed = false
dr-fc = 1000
dr-tau = 0
nstdisreout = 100
orire-fc = 0
orire-tau = 0
nstorireout = 100
free-energy = no
cos-acceleration = 0
deform (3x3):
deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
simulated-tempering = false
swapcoords = no
userint1 = 0
userint2 = 0
userint3 = 0
userint4 = 0
userreal1 = 0
userreal2 = 0
userreal3 = 0
userreal4 = 0
applied-forces:
electric-field:
x:
E0 = 0
omega = 0
t0 = 0
sigma = 0
y:
E0 = 0
omega = 0
t0 = 0
sigma = 0
z:
E0 = 0
omega = 0
t0 = 0
sigma = 0
density-guided-simulation:
active = false
group = protein
similarity-measure = inner-product
atom-spreading-weight = unity
force-constant = 1e+09
gaussian-transform-spreading-width = 0.2
gaussian-transform-spreading-range-in-multiples-of-width = 4
reference-density-filename = reference.mrc
nst = 1
normalize-densities = true
adaptive-force-scaling = false
adaptive-force-scaling-time-constant = 4
shift-vector =
transformation-matrix =
grpopts:
nrdf: 957
ref-t: 0
tau-t: 0
annealing: No
annealing-npoints: 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0
Can not increase nstlist because an NVE ensemble is used
Using 1 MPI thread
Using 1 OpenMP thread
NOTE: Thread affinity was not set.
System total charge: -0.000
Will do PME sum in reciprocal space for electrostatic interactions.
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------
Using a Gaussian width (1/beta) of 0.227763 nm for Ewald
Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05
Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905
Generated table with 891 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 891 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 891 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 4.1484e-04
Using SIMD 4x8 nonbonded short-range kernels
Using a 4x8 pair-list setup:
updated every 10 steps, buffer 0.071 nm, rlist 0.783 nm
Using Lorentz-Berthelot Lennard-Jones combination rule
Removing pbc first time
Initializing LINear Constraint Solver
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------
The number of constraints is 252
There are: 404 Atoms
Constraining the starting coordinates (step 0)
Constraining the coordinates at t0-dt (step 0)
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
0: rest
RMS relative constraint deviation after constraining: 2.19e-07
Initial temperature: 6.40297e-08 K
Started mdrun on rank 0 Thu Apr 28 23:05:07 2022
Step Time
0 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.08328e+00 9.15874e+01 5.48284e+01 3.97816e+01 -6.89452e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65568e+03 -5.05069e+01 -1.83219e+02 -2.90863e+03 9.04816e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.51917e+03 1.08937e-01 -6.51906e+03 2.73817e-02 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.62595e+03 2.75993e-07
Step Time
100 0.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.95632e+00 9.55601e+01 4.98363e+01 3.72263e+01 -6.90765e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65630e+03 -3.49748e+01 -1.83219e+02 -3.02135e+03 8.13090e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.62886e+03 1.09756e+02 -6.51910e+03 2.75874e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.33980e+03 3.45395e-07
Step Time
200 0.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.39822e+00 1.07812e+02 4.60517e+01 3.36570e+01 -6.91138e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65756e+03 1.50573e+02 -1.83219e+02 -3.31657e+03 7.89241e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.73784e+03 2.18734e+02 -6.51911e+03 5.49795e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.00751e+03 3.16246e-07
Step Time
300 0.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.10835e+01 1.08505e+02 4.64739e+01 3.53233e+01 -6.92760e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65985e+03 1.50481e+02 -1.83219e+02 -3.33243e+03 7.32804e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.75729e+03 2.38185e+02 -6.51910e+03 5.98686e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.38716e+03 3.55612e-07
Step Time
400 0.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.07133e+01 1.06472e+02 4.44918e+01 3.63879e+01 -6.90292e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65601e+03 1.67429e+02 -1.83219e+02 -3.32485e+03 7.59882e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.72950e+03 2.10401e+02 -6.51909e+03 5.28850e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.11818e+03 3.48948e-07
Step Time
500 0.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.01770e+01 1.15124e+02 3.68076e+01 3.07272e+01 -6.80824e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64027e+03 1.64807e+02 -1.83219e+02 -3.35715e+03 7.07439e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.75906e+03 2.39988e+02 -6.51907e+03 6.03216e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.62929e+03 3.53684e-07
Step Time
600 0.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.11845e+01 1.07050e+02 4.39975e+01 3.58109e+01 -6.87745e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65123e+03 1.25333e+02 -1.83219e+02 -3.32064e+03 7.07220e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.76786e+03 2.48792e+02 -6.51907e+03 6.25346e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.99310e+03 4.04154e-07
Step Time
700 0.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.33689e+00 1.21881e+02 3.06213e+01 2.61460e+01 -6.77980e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63634e+03 1.47520e+02 -1.83219e+02 -3.35783e+03 6.45124e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.78415e+03 2.65088e+02 -6.51906e+03 6.66307e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.02864e+03 3.99099e-07
Step Time
800 0.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.03855e+01 1.01433e+02 5.84299e+01 4.62035e+01 -6.97721e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66889e+03 4.21360e+01 -1.83219e+02 -3.23699e+03 6.86607e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.76883e+03 2.49756e+02 -6.51907e+03 6.27768e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56757e+03 4.21468e-07
Step Time
900 0.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.12015e+01 1.02058e+02 6.37875e+01 4.90475e+01 -7.02146e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67575e+03 5.30758e+01 -1.83219e+02 -3.24478e+03 6.55796e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.76602e+03 2.46973e+02 -6.51905e+03 6.20774e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.16275e+03 4.29946e-07
Step Time
1000 1.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.45890e+00 1.14775e+02 4.26072e+01 3.52165e+01 -6.88285e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65551e+03 1.23368e+02 -1.83219e+02 -3.35563e+03 7.08934e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.80492e+03 2.85876e+02 -6.51905e+03 7.18559e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.57333e+03 4.04119e-07
Step Time
1100 1.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.81494e+00 1.18201e+02 4.08466e+01 3.30144e+01 -6.85811e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65008e+03 9.05426e+01 -1.83219e+02 -3.28136e+03 6.43289e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.76477e+03 2.45727e+02 -6.51904e+03 6.17641e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81645e+03 4.09456e-07
Step Time
1200 1.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.97203e+00 1.06680e+02 4.87606e+01 4.13199e+01 -6.93841e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66243e+03 1.04805e+02 -1.83219e+02 -3.30738e+03 6.90008e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.77943e+03 2.60401e+02 -6.51903e+03 6.54526e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.72755e+03 4.26109e-07
Step Time
1300 1.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.61655e+00 1.10091e+02 4.54804e+01 3.91703e+01 -6.91657e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65896e+03 1.93683e+02 -1.83219e+02 -3.40831e+03 6.79790e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.79139e+03 2.72358e+02 -6.51903e+03 6.84579e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.64425e+03 3.97364e-07
Step Time
1400 1.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.20710e+01 1.11954e+02 4.87057e+01 3.99716e+01 -6.92512e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65847e+03 1.30477e+02 -1.83219e+02 -3.36743e+03 6.66605e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.80621e+03 2.87174e+02 -6.51903e+03 7.21819e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.11297e+03 4.14894e-07
Step Time
1500 1.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.00625e+01 1.20540e+02 4.78144e+01 3.82279e+01 -6.90272e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65637e+03 9.49093e+01 -1.83219e+02 -3.31454e+03 6.63833e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.78309e+03 2.64064e+02 -6.51902e+03 6.63732e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.76187e+03 4.65573e-07
Step Time
1600 1.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.09327e+01 1.29685e+02 4.33383e+01 3.48913e+01 -6.82756e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64559e+03 1.52414e+02 -1.83219e+02 -3.40079e+03 6.53428e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.79982e+03 2.80826e+02 -6.51899e+03 7.05864e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.98831e+03 3.80787e-07
Step Time
1700 1.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.68568e+00 1.14382e+02 5.12246e+01 4.17805e+01 -6.90109e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65488e+03 1.49693e+02 -1.83219e+02 -3.40202e+03 6.72391e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81301e+03 2.94001e+02 -6.51901e+03 7.38980e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.29226e+03 4.27150e-07
Step Time
1800 1.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.11590e+01 1.21798e+02 3.74520e+01 3.27914e+01 -6.84620e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64780e+03 1.34711e+02 -1.83219e+02 -3.37643e+03 6.91399e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.80725e+03 2.88240e+02 -6.51901e+03 7.24501e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.30964e+03 4.09611e-07
Step Time
1900 1.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.31436e+00 1.14014e+02 4.21424e+01 3.40683e+01 -6.83401e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64546e+03 1.22778e+02 -1.83219e+02 -3.35072e+03 7.20681e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.79284e+03 2.73886e+02 -6.51895e+03 6.88421e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.73833e+03 4.15013e-07
Step Time
2000 2.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.42419e+01 1.42203e+02 3.41553e+01 2.49603e+01 -6.78383e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63676e+03 1.49850e+02 -1.83219e+02 -3.41187e+03 6.45391e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.80868e+03 2.89683e+02 -6.51900e+03 7.28126e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.52283e+03 4.43091e-07
Step Time
2100 2.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.10051e+01 1.25005e+02 5.02582e+01 3.71583e+01 -6.89569e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65815e+03 1.58396e+02 -1.83219e+02 -3.42888e+03 6.35670e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83175e+03 3.12828e+02 -6.51893e+03 7.86302e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.04488e+03 4.06102e-07
Step Time
2200 2.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.28372e+01 1.23776e+02 5.48538e+01 3.64059e+01 -6.95638e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66271e+03 1.29920e+02 -1.83219e+02 -3.38587e+03 6.16427e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81931e+03 3.00324e+02 -6.51899e+03 7.54873e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.10192e+03 4.05425e-07
Step Time
2300 2.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.66870e+00 1.31205e+02 4.21037e+01 2.93965e+01 -6.78301e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63763e+03 1.25872e+02 -1.83219e+02 -3.38068e+03 5.93883e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81168e+03 2.92720e+02 -6.51896e+03 7.35759e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.71730e+03 4.44219e-07
Step Time
2400 2.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.36939e+01 1.20683e+02 4.29924e+01 3.37722e+01 -6.86787e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65325e+03 1.49957e+02 -1.83219e+02 -3.41023e+03 6.19439e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83053e+03 3.11536e+02 -6.51899e+03 7.83054e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.85178e+03 4.11534e-07
Step Time
2500 2.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.62200e+00 1.35190e+02 4.92817e+01 3.70640e+01 -6.88743e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65207e+03 1.26542e+02 -1.83219e+02 -3.38749e+03 6.12745e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81069e+03 2.91738e+02 -6.51895e+03 7.33292e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.84355e+03 4.03123e-07
Step Time
2600 2.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.27182e+01 1.29817e+02 4.62179e+01 3.88999e+01 -6.87435e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65049e+03 1.45249e+02 -1.83219e+02 -3.40929e+03 6.04382e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81654e+03 2.97572e+02 -6.51896e+03 7.47955e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.12847e+03 4.16962e-07
Step Time
2700 2.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.11079e+01 1.35012e+02 3.84905e+01 3.00190e+01 -6.85116e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65041e+03 1.48780e+02 -1.83219e+02 -3.39580e+03 6.45296e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.80834e+03 2.89419e+02 -6.51892e+03 7.27464e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.31640e+03 4.15709e-07
Step Time
2800 2.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.16399e+01 1.34474e+02 4.24551e+01 3.37922e+01 -6.85355e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64702e+03 1.33995e+02 -1.83219e+02 -3.39159e+03 6.16284e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81070e+03 2.91783e+02 -6.51892e+03 7.33406e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.31546e+03 4.28748e-07
Step Time
2900 2.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.20310e+01 1.12625e+02 4.65310e+01 3.53049e+01 -6.85084e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65089e+03 1.33723e+02 -1.83219e+02 -3.39095e+03 6.43422e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82735e+03 3.08484e+02 -6.51887e+03 7.75385e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51430e+03 4.13857e-07
Step Time
3000 3.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.25139e+01 1.25625e+02 4.53535e+01 3.31495e+01 -6.79205e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64172e+03 1.28248e+02 -1.83219e+02 -3.38477e+03 6.79842e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.80363e+03 2.84678e+02 -6.51895e+03 7.15546e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.62255e+03 4.13823e-07
Step Time
3100 3.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.53436e+00 1.19353e+02 4.76111e+01 3.42533e+01 -6.85872e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64954e+03 1.50466e+02 -1.83219e+02 -3.40956e+03 7.10541e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81690e+03 2.97969e+02 -6.51893e+03 7.48954e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81050e+03 3.85881e-07
Step Time
3200 3.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.35392e+01 1.25666e+02 3.76617e+01 2.62302e+01 -6.77263e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64007e+03 9.49116e+01 -1.83219e+02 -3.34658e+03 6.71730e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81146e+03 2.92467e+02 -6.51899e+03 7.35125e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.26620e+03 4.36148e-07
Step Time
3300 3.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.39058e+01 1.19912e+02 4.18895e+01 3.36393e+01 -6.85796e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64946e+03 1.17000e+02 -1.83219e+02 -3.34828e+03 6.37357e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.79773e+03 2.78847e+02 -6.51889e+03 7.00890e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.87710e+03 4.08646e-07
Step Time
3400 3.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26162e+01 1.15361e+02 4.80064e+01 3.81214e+01 -6.88952e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65634e+03 8.43844e+01 -1.83219e+02 -3.34572e+03 6.83259e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82535e+03 3.06472e+02 -6.51888e+03 7.70325e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.69455e+03 4.24684e-07
Step Time
3500 3.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.31811e+01 1.25687e+02 4.44530e+01 3.41237e+01 -6.81447e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64627e+03 1.41566e+02 -1.83219e+02 -3.40394e+03 6.36289e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81760e+03 2.98705e+02 -6.51890e+03 7.50804e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51907e+03 4.54479e-07
Step Time
3600 3.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.28920e+01 1.20986e+02 4.78718e+01 3.58929e+01 -6.87164e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65480e+03 1.02427e+02 -1.83219e+02 -3.37508e+03 6.95689e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83033e+03 3.11420e+02 -6.51891e+03 7.82762e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.06998e+03 4.16099e-07
Step Time
3700 3.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.18257e+01 1.37658e+02 3.58867e+01 2.60054e+01 -6.78161e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63693e+03 1.77740e+02 -1.83219e+02 -3.45053e+03 6.55577e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82279e+03 3.03888e+02 -6.51890e+03 7.63831e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.16954e+03 4.30258e-07
Step Time
3800 3.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77595e+01 1.21583e+02 4.97578e+01 3.88949e+01 -6.94921e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66524e+03 1.21470e+02 -1.83219e+02 -3.40111e+03 6.12025e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84585e+03 3.26970e+02 -6.51888e+03 8.21849e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.08471e+03 4.01862e-07
Step Time
3900 3.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26226e+01 1.35642e+02 5.05387e+01 3.70738e+01 -6.83123e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64954e+03 1.10990e+02 -1.83219e+02 -3.40937e+03 6.74104e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83468e+03 3.15759e+02 -6.51892e+03 7.93668e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.01436e+03 4.28139e-07
Step Time
4000 4.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73163e+01 1.40763e+02 4.16047e+01 3.55742e+01 -6.84484e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64508e+03 1.09559e+02 -1.83219e+02 -3.40771e+03 6.28943e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83514e+03 3.16348e+02 -6.51879e+03 7.95150e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.18781e+03 4.38276e-07
Step Time
4100 4.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.18592e+01 1.22772e+02 4.50258e+01 3.14422e+01 -6.78971e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64039e+03 1.37537e+02 -1.83219e+02 -3.42530e+03 6.83988e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83866e+03 3.19762e+02 -6.51890e+03 8.03731e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.92000e+03 4.53376e-07
Step Time
4200 4.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87943e+01 1.29872e+02 5.19091e+01 3.13535e+01 -6.87222e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65547e+03 1.24940e+02 -1.83219e+02 -3.40018e+03 6.88117e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82006e+03 3.01246e+02 -6.51881e+03 7.57190e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.09341e+03 4.39048e-07
Step Time
4300 4.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.19498e+01 1.22807e+02 4.64194e+01 3.39569e+01 -6.79290e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63833e+03 8.36077e+01 -1.83219e+02 -3.36205e+03 6.28006e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82885e+03 3.09956e+02 -6.51889e+03 7.79085e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.88329e+03 4.28123e-07
Step Time
4400 4.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67057e+01 1.24650e+02 4.17507e+01 3.16934e+01 -6.84130e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65019e+03 8.25596e+01 -1.83219e+02 -3.34829e+03 6.94406e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82174e+03 3.02912e+02 -6.51883e+03 7.61379e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79844e+03 4.61008e-07
Step Time
4500 4.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26429e+01 1.40936e+02 4.79742e+01 3.59683e+01 -6.86812e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65287e+03 1.36181e+02 -1.83219e+02 -3.43950e+03 7.29224e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83584e+03 3.16932e+02 -6.51891e+03 7.96617e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.95817e+03 4.31926e-07
Step Time
4600 4.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.45231e+01 1.11246e+02 4.99956e+01 4.05686e+01 -6.85541e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64672e+03 1.31611e+02 -1.83219e+02 -3.39453e+03 6.95595e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81382e+03 2.95083e+02 -6.51874e+03 7.41700e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.30882e+03 4.26423e-07
Step Time
4700 4.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37158e+01 1.29653e+02 5.26380e+01 3.57195e+01 -6.85070e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65002e+03 8.87379e+01 -1.83219e+02 -3.37109e+03 6.46714e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82604e+03 3.07079e+02 -6.51896e+03 7.71852e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91027e+03 4.13448e-07
Step Time
4800 4.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.05471e+01 1.34697e+02 4.70324e+01 3.81475e+01 -6.75796e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63705e+03 1.31888e+02 -1.83219e+02 -3.42264e+03 6.33873e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82397e+03 3.05109e+02 -6.51886e+03 7.66900e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05346e+03 4.14928e-07
Step Time
4900 4.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72309e+01 1.35371e+02 4.24816e+01 2.80294e+01 -6.82800e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64752e+03 1.56791e+02 -1.83219e+02 -3.42925e+03 6.18497e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82506e+03 3.06235e+02 -6.51883e+03 7.69730e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.56747e+03 4.15930e-07
Step Time
5000 5.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.92393e+00 1.31243e+02 4.81336e+01 3.83626e+01 -6.76642e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63810e+03 9.63830e+01 -1.83219e+02 -3.38336e+03 5.54059e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83200e+03 3.13033e+02 -6.51896e+03 7.86818e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.93819e+03 4.07938e-07
Step Time
5100 5.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64682e+01 1.27277e+02 4.13618e+01 3.44989e+01 -6.86833e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65017e+03 8.35070e+01 -1.83219e+02 -3.37117e+03 6.86549e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83966e+03 3.20791e+02 -6.51887e+03 8.06316e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.87171e+03 4.34010e-07
Step Time
5200 5.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.21579e+00 1.25456e+02 4.69226e+01 3.77442e+01 -6.81150e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64309e+03 8.93775e+01 -1.83219e+02 -3.36179e+03 6.69661e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82023e+03 3.01373e+02 -6.51886e+03 7.57511e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.15029e+03 4.27991e-07
Step Time
5300 5.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.06688e+01 1.35668e+02 4.36987e+01 3.49850e+01 -6.89597e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65647e+03 1.07911e+02 -1.83219e+02 -3.38925e+03 6.55902e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82732e+03 3.08513e+02 -6.51880e+03 7.75457e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.03883e+03 4.25563e-07
Step Time
5400 5.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.59614e+00 1.37081e+02 4.09338e+01 3.21692e+01 -6.77096e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63756e+03 1.35997e+02 -1.83219e+02 -3.40595e+03 6.62728e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81145e+03 2.92642e+02 -6.51880e+03 7.35564e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.15498e+03 4.31485e-07
Step Time
5500 5.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.92758e+01 1.47626e+02 5.41935e+01 3.53493e+01 -6.91019e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65652e+03 8.11154e+01 -1.83219e+02 -3.38958e+03 6.43788e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83429e+03 3.15498e+02 -6.51879e+03 7.93014e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51699e+03 4.18969e-07
Step Time
5600 5.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.46300e+00 1.43805e+02 4.30672e+01 3.21536e+01 -6.80999e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64337e+03 1.17096e+02 -1.83219e+02 -3.41449e+03 6.56579e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83664e+03 3.17761e+02 -6.51888e+03 7.98701e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.29551e+03 3.98339e-07
Step Time
5700 5.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.62008e+01 1.27854e+02 3.85283e+01 3.07014e+01 -6.81337e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64463e+03 8.05280e+01 -1.83219e+02 -3.36586e+03 6.45753e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84213e+03 3.23282e+02 -6.51885e+03 8.12578e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03066e+03 4.20682e-07
Step Time
5800 5.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.08380e+01 1.36892e+02 4.90975e+01 3.72693e+01 -6.84183e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64830e+03 1.13008e+02 -1.83219e+02 -3.40185e+03 6.50326e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82807e+03 3.09322e+02 -6.51875e+03 7.77490e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.43237e+03 4.03717e-07
Step Time
5900 5.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67211e+01 1.48257e+02 4.48445e+01 3.03803e+01 -6.86565e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65105e+03 1.21256e+02 -1.83219e+02 -3.41885e+03 6.18207e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83670e+03 3.17921e+02 -6.51878e+03 7.99105e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.19415e+03 4.30553e-07
Step Time
6000 6.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.90294e+00 1.31079e+02 4.23025e+01 3.22814e+01 -6.77762e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64021e+03 6.02721e+01 -1.83219e+02 -3.35018e+03 6.55512e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83999e+03 3.21119e+02 -6.51887e+03 8.07143e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.53736e+03 4.39545e-07
Step Time
6100 6.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77177e+01 1.39409e+02 4.85117e+01 2.82494e+01 -6.83313e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64634e+03 2.63813e+01 -1.83219e+02 -3.32139e+03 6.99903e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82753e+03 3.08670e+02 -6.51886e+03 7.75851e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.88301e+03 4.08284e-07
Step Time
6200 6.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.30429e+01 1.47947e+02 4.34912e+01 3.20831e+01 -6.81063e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64377e+03 8.52051e+01 -1.83219e+02 -3.39379e+03 6.54519e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84036e+03 3.21581e+02 -6.51878e+03 8.08304e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.15095e+03 4.29372e-07
Step Time
6300 6.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.14524e+01 1.34145e+02 4.71306e+01 3.69293e+01 -6.88892e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65514e+03 1.29334e+02 -1.83219e+02 -3.40799e+03 6.94858e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.81476e+03 2.96018e+02 -6.51874e+03 7.44050e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.12107e+03 4.44314e-07
Step Time
6400 6.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.48024e+01 1.32989e+02 5.06500e+01 3.77906e+01 -6.84218e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65028e+03 9.26526e+01 -1.83219e+02 -3.41693e+03 7.22183e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85616e+03 3.37376e+02 -6.51879e+03 8.48005e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.62363e+03 3.95569e-07
Step Time
6500 6.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.50525e+01 1.52374e+02 4.19132e+01 2.48742e+01 -6.73776e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63408e+03 8.69629e+01 -1.83219e+02 -3.40332e+03 6.81289e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83805e+03 3.19345e+02 -6.51871e+03 8.02684e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56004e+03 4.16251e-07
Step Time
6600 6.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.49931e+01 1.40807e+02 4.01295e+01 2.98935e+01 -6.80789e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64412e+03 6.14280e+01 -1.83219e+02 -3.38351e+03 6.48772e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86552e+03 3.46589e+02 -6.51893e+03 8.71162e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.79771e+03 3.98993e-07
Step Time
6700 6.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.43650e+01 1.37456e+02 4.03778e+01 3.29008e+01 -6.84700e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64825e+03 8.00033e+01 -1.83219e+02 -3.37243e+03 6.38911e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84175e+03 3.22992e+02 -6.51876e+03 8.11850e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.26988e+03 4.25811e-07
Step Time
6800 6.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.14506e+01 1.38936e+02 3.75512e+01 2.64122e+01 -6.71527e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62939e+03 3.55478e+01 -1.83219e+02 -3.32060e+03 6.35562e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82647e+03 3.07691e+02 -6.51877e+03 7.73391e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.76457e+03 4.21886e-07
Step Time
6900 6.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58541e+01 1.50660e+02 4.47626e+01 3.26025e+01 -6.85678e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65108e+03 4.59629e+01 -1.83219e+02 -3.35657e+03 7.01776e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83771e+03 3.18903e+02 -6.51880e+03 8.01573e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.99481e+03 4.30880e-07
Step Time
7000 7.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.44145e+01 1.31543e+02 5.40757e+01 4.18240e+01 -6.85171e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65054e+03 5.77844e+01 -1.83219e+02 -3.38503e+03 7.16623e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85434e+03 3.35549e+02 -6.51879e+03 8.43412e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.20731e+03 4.33993e-07
Step Time
7100 7.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.27583e+01 1.32023e+02 3.74431e+01 2.30153e+01 -6.73647e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63222e+03 5.81992e+01 -1.83219e+02 -3.35385e+03 6.77934e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84479e+03 3.26056e+02 -6.51873e+03 8.19552e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.89953e+03 4.41673e-07
Step Time
7200 7.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.21146e+01 1.55789e+02 5.39017e+01 4.65182e+01 -6.88181e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65357e+03 1.53397e+02 -1.83219e+02 -3.49309e+03 7.07314e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84432e+03 3.25546e+02 -6.51877e+03 8.18270e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27443e+03 4.26026e-07
Step Time
7300 7.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.75696e+01 1.39363e+02 4.65519e+01 3.51475e+01 -6.89798e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65760e+03 1.12326e+02 -1.83219e+02 -3.41372e+03 6.69887e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84350e+03 3.24696e+02 -6.51880e+03 8.16132e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.66734e+03 4.07108e-07
Step Time
7400 7.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.21667e+01 1.26367e+02 4.70720e+01 3.48157e+01 -6.82389e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64752e+03 1.33758e+02 -1.83219e+02 -3.43570e+03 6.71446e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85194e+03 3.33191e+02 -6.51875e+03 8.37486e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22481e+03 4.13550e-07
Step Time
7500 7.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91729e+01 1.59859e+02 4.97905e+01 3.37643e+01 -6.86460e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65083e+03 1.13659e+02 -1.83219e+02 -3.44811e+03 6.47456e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84803e+03 3.29284e+02 -6.51875e+03 8.27666e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.41885e+03 4.32513e-07
Step Time
7600 7.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.08769e+01 1.25190e+02 5.00903e+01 3.70093e+01 -6.82310e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64364e+03 1.06770e+02 -1.83219e+02 -3.41883e+03 6.66118e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85597e+03 3.37121e+02 -6.51884e+03 8.47364e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.85613e+03 4.19289e-07
Step Time
7700 7.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.10653e+01 1.48029e+02 4.78197e+01 3.31145e+01 -6.93689e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66178e+03 1.39678e+02 -1.83219e+02 -3.47048e+03 6.18329e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87087e+03 3.52082e+02 -6.51879e+03 8.84967e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.75066e+03 5.25248e-07
Step Time
7800 7.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.48213e+00 1.35008e+02 5.76737e+01 5.04630e+01 -6.88629e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65386e+03 1.08596e+02 -1.83219e+02 -3.41268e+03 6.69172e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82951e+03 3.10770e+02 -6.51874e+03 7.81128e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.88875e+03 4.23437e-07
Step Time
7900 7.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90301e+01 1.25985e+02 4.95555e+01 3.77100e+01 -6.95230e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66369e+03 5.90447e+01 -1.83219e+02 -3.36354e+03 6.23040e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86377e+03 3.44990e+02 -6.51878e+03 8.67143e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.14260e+03 4.25646e-07
Step Time
8000 8.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.59138e+00 1.50753e+02 4.88004e+01 3.98509e+01 -6.84349e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65170e+03 1.08873e+02 -1.83219e+02 -3.41852e+03 6.15356e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84088e+03 3.22005e+02 -6.51888e+03 8.09369e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.98262e+03 4.21636e-07
Step Time
8100 8.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00071e+01 1.52047e+02 4.38424e+01 3.45361e+01 -6.89313e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65469e+03 6.16794e+01 -1.83219e+02 -3.38736e+03 5.85068e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86155e+03 3.42785e+02 -6.51877e+03 8.61601e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05683e+03 4.35080e-07
Step Time
8200 8.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.03532e+01 1.42792e+02 3.98635e+01 3.57470e+01 -6.77508e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63659e+03 7.40977e+01 -1.83219e+02 -3.40043e+03 6.39172e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86025e+03 3.41509e+02 -6.51874e+03 8.58392e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.29600e+03 4.25033e-07
Step Time
8300 8.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97822e+01 1.53346e+02 4.83504e+01 3.73688e+01 -6.87932e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65564e+03 5.72279e+01 -1.83219e+02 -3.37796e+03 6.34743e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84415e+03 3.25454e+02 -6.51870e+03 8.18037e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12848e+03 4.33701e-07
Step Time
8400 8.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.31423e+01 1.27405e+02 4.29518e+01 3.28206e+01 -6.82701e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64855e+03 5.89020e+01 -1.83219e+02 -3.34135e+03 6.42787e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84044e+03 3.21587e+02 -6.51886e+03 8.08317e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.34977e+03 3.84435e-07
Step Time
8500 8.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.89304e+01 1.41879e+02 4.18142e+01 3.57922e+01 -6.82828e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64407e+03 9.28039e+01 -1.83219e+02 -3.42882e+03 7.22110e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85951e+03 3.40728e+02 -6.51878e+03 8.56429e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.30285e+03 4.24933e-07
Step Time
8600 8.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82356e+01 1.42055e+02 6.10683e+01 4.53848e+01 -6.99006e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67354e+03 1.13083e+02 -1.83219e+02 -3.42413e+03 7.29732e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83509e+03 3.16366e+02 -6.51872e+03 7.95195e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.23052e+03 4.43123e-07
Step Time
8700 8.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.14955e+01 1.43168e+02 4.13783e+01 2.79036e+01 -6.81889e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64650e+03 1.32443e+02 -1.83219e+02 -3.46074e+03 6.57835e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86511e+03 3.46309e+02 -6.51880e+03 8.70458e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.68314e+03 4.41130e-07
Step Time
8800 8.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.17046e+01 1.40411e+02 5.68201e+01 4.26695e+01 -6.86724e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65336e+03 6.62415e+01 -1.83219e+02 -3.39815e+03 6.36626e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86009e+03 3.41391e+02 -6.51870e+03 8.58097e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.56693e+03 4.08698e-07
Step Time
8900 8.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00033e+01 1.41413e+02 5.13758e+01 3.24351e+01 -6.86820e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65383e+03 7.39473e+01 -1.83219e+02 -3.38244e+03 6.82492e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83893e+03 3.20144e+02 -6.51878e+03 8.04692e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.30929e+03 4.39673e-07
Step Time
9000 9.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.71220e+01 1.51509e+02 5.11356e+01 3.41734e+01 -6.78356e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64208e+03 9.79181e+01 -1.83219e+02 -3.44689e+03 6.96432e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85747e+03 3.38679e+02 -6.51879e+03 8.51279e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.43293e+03 3.98233e-07
Step Time
9100 9.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.45822e+01 1.41335e+02 5.04403e+01 3.82512e+01 -6.88579e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65407e+03 1.04976e+02 -1.83219e+02 -3.42530e+03 6.21601e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85774e+03 3.39136e+02 -6.51860e+03 8.52429e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.38985e+03 4.78711e-07
Step Time
9200 9.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81184e+01 1.32211e+02 4.96268e+01 3.87108e+01 -6.87313e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65338e+03 1.06435e+02 -1.83219e+02 -3.44620e+03 6.29554e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88161e+03 3.62829e+02 -6.51878e+03 9.11981e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.37962e+03 4.08025e-07
Step Time
9300 9.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.42376e+01 1.45563e+02 5.20433e+01 3.91327e+01 -6.91547e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65812e+03 1.34664e+02 -1.83219e+02 -3.45520e+03 6.61413e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85167e+03 3.32998e+02 -6.51867e+03 8.37000e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.23306e+03 4.17368e-07
Step Time
9400 9.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.32895e+01 1.46917e+02 4.81393e+01 3.11111e+01 -6.83316e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64624e+03 8.82575e+01 -1.83219e+02 -3.40947e+03 5.96672e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85839e+03 3.39591e+02 -6.51880e+03 8.53571e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.51943e+03 4.54122e-07
Step Time
9500 9.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70607e+01 1.33832e+02 4.68685e+01 3.47783e+01 -6.87846e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65610e+03 9.47295e+01 -1.83219e+02 -3.39060e+03 6.48470e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84468e+03 3.26124e+02 -6.51856e+03 8.19721e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56207e+03 4.38743e-07
Step Time
9600 9.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.43727e+01 1.58123e+02 4.14656e+01 3.12790e+01 -6.77585e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63735e+03 1.22234e+02 -1.83219e+02 -3.48019e+03 6.50367e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87502e+03 3.56285e+02 -6.51874e+03 8.95533e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.15666e+03 4.23920e-07
Step Time
9700 9.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.36486e+01 1.43117e+02 4.83150e+01 3.90978e+01 -6.90000e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65642e+03 1.20024e+02 -1.83219e+02 -3.44965e+03 6.32043e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86878e+03 3.50048e+02 -6.51873e+03 8.79856e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03730e+03 4.44473e-07
Step Time
9800 9.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.45717e+01 1.38215e+02 4.63777e+01 3.80795e+01 -6.88541e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65462e+03 1.55061e+02 -1.83219e+02 -3.48547e+03 6.15903e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87630e+03 3.57623e+02 -6.51867e+03 8.98895e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.68199e+03 4.33490e-07
Step Time
9900 9.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.43058e+01 1.44567e+02 5.06877e+01 3.94565e+01 -6.86395e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65263e+03 1.83262e+02 -1.83219e+02 -3.50894e+03 6.23222e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85706e+03 3.38280e+02 -6.51878e+03 8.50277e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53001e+03 4.50897e-07
Step Time
10000 10.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.62738e+01 1.50259e+02 3.83766e+01 3.13798e+01 -6.82633e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64492e+03 1.51734e+02 -1.83219e+02 -3.47785e+03 7.31240e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85167e+03 3.32936e+02 -6.51874e+03 8.36844e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.44678e+03 4.42757e-07
Step Time
10100 10.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60659e+01 1.33651e+02 5.07502e+01 3.76634e+01 -6.90995e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66137e+03 1.33180e+02 -1.83219e+02 -3.45932e+03 6.29585e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87655e+03 3.57853e+02 -6.51870e+03 8.99474e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.16868e+03 4.20648e-07
Step Time
10200 10.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.38081e+01 1.62801e+02 3.52728e+01 2.81804e+01 -6.78613e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64102e+03 1.56042e+02 -1.83219e+02 -3.48501e+03 6.41748e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85576e+03 3.37153e+02 -6.51861e+03 8.47444e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.69210e+03 4.58278e-07
Step Time
10300 10.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37953e+01 1.61971e+02 4.70256e+01 3.50212e+01 -6.81337e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64421e+03 1.01397e+02 -1.83219e+02 -3.45894e+03 6.42720e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86969e+03 3.51042e+02 -6.51865e+03 8.82354e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.77179e+03 4.26341e-07
Step Time
10400 10.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.53674e+01 1.25145e+02 5.60730e+01 4.33679e+01 -6.91850e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65727e+03 1.42320e+02 -1.83219e+02 -3.46418e+03 6.43109e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86500e+03 3.46078e+02 -6.51892e+03 8.69876e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.67197e+03 4.38212e-07
Step Time
10500 10.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85238e+01 1.48428e+02 4.46526e+01 3.71693e+01 -6.88825e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65437e+03 8.91600e+01 -1.83219e+02 -3.39881e+03 6.88819e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83648e+03 3.18095e+02 -6.51838e+03 7.99540e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03177e+03 4.31746e-07
Step Time
10600 10.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64602e+01 1.29439e+02 6.17853e+01 4.05217e+01 -6.90247e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65917e+03 1.15183e+02 -1.83219e+02 -3.42834e+03 6.50562e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84919e+03 3.30326e+02 -6.51886e+03 8.30285e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10273e+03 4.28699e-07
Step Time
10700 10.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86496e+01 1.49740e+02 4.40890e+01 3.46497e+01 -6.83029e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64779e+03 1.30610e+02 -1.83219e+02 -3.45537e+03 6.59277e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84954e+03 3.31078e+02 -6.51847e+03 8.32175e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.67326e+03 4.29635e-07
Step Time
10800 10.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.50045e+01 1.41829e+02 4.43610e+01 3.31190e+01 -6.79807e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64215e+03 1.57959e+02 -1.83219e+02 -3.47025e+03 6.72399e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84291e+03 3.24090e+02 -6.51882e+03 8.14609e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81936e+03 4.39898e-07
Step Time
10900 10.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85391e+01 1.47875e+02 4.42463e+01 3.28500e+01 -6.80862e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64332e+03 1.33193e+02 -1.83219e+02 -3.45673e+03 6.47869e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84859e+03 3.30052e+02 -6.51854e+03 8.29596e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.75008e+03 4.22771e-07
Step Time
11000 11.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26204e+01 1.65162e+02 4.64121e+01 3.33977e+01 -6.78854e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64124e+03 1.41401e+02 -1.83219e+02 -3.48376e+03 6.34482e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85257e+03 3.33981e+02 -6.51858e+03 8.39470e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91276e+03 4.41322e-07
Step Time
11100 11.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64945e+01 1.34715e+02 5.21450e+01 4.20284e+01 -6.90732e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65747e+03 1.33760e+02 -1.83219e+02 -3.44986e+03 6.45443e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85377e+03 3.34906e+02 -6.51887e+03 8.41795e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15436e+03 3.87212e-07
Step Time
11200 11.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37191e+01 1.42941e+02 4.43622e+01 3.69820e+01 -6.82613e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64585e+03 8.61344e+01 -1.83219e+02 -3.38172e+03 6.41415e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82934e+03 3.10780e+02 -6.51856e+03 7.81154e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.28577e+03 4.28189e-07
Step Time
11300 11.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.49450e+01 1.42371e+02 4.91334e+01 4.29958e+01 -6.87594e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65372e+03 9.94718e+01 -1.83219e+02 -3.39608e+03 6.65606e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.82441e+03 3.05819e+02 -6.51859e+03 7.68684e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.42639e+03 4.31762e-07
Step Time
11400 11.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63109e+01 1.67693e+02 3.37171e+01 2.27304e+01 -6.73290e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63273e+03 1.06296e+02 -1.83219e+02 -3.43903e+03 6.87740e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84620e+03 3.27595e+02 -6.51860e+03 8.23420e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.33224e+03 4.16488e-07
Step Time
11500 11.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63338e+01 1.43081e+02 4.63300e+01 3.30785e+01 -6.80850e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64175e+03 1.13811e+02 -1.83219e+02 -3.45315e+03 6.18755e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87042e+03 3.51660e+02 -6.51876e+03 8.83909e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.91687e+03 4.40810e-07
Step Time
11600 11.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.01438e+01 1.44009e+02 4.60139e+01 3.66616e+01 -6.90672e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66115e+03 6.42375e+01 -1.83219e+02 -3.38052e+03 6.49769e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85575e+03 3.37084e+02 -6.51867e+03 8.47270e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.37636e+03 4.69237e-07
Step Time
11700 11.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.40970e+01 1.45360e+02 5.05224e+01 4.18359e+01 -6.85407e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65234e+03 1.46316e+02 -1.83219e+02 -3.48222e+03 6.55564e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86094e+03 3.42137e+02 -6.51880e+03 8.59971e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.90774e+03 4.33067e-07
Step Time
11800 11.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.69422e+01 1.56595e+02 4.81450e+01 3.06525e+01 -6.81884e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64556e+03 1.68071e+02 -1.83219e+02 -3.50224e+03 6.39010e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85354e+03 3.35004e+02 -6.51853e+03 8.42042e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.26420e+03 4.23637e-07
Step Time
11900 11.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59633e+01 1.41030e+02 5.17063e+01 4.06260e+01 -6.82641e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64750e+03 1.14453e+02 -1.83219e+02 -3.45820e+03 6.62163e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86574e+03 3.46938e+02 -6.51880e+03 8.72037e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91477e+03 4.37922e-07
Step Time
12000 12.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.52754e+01 1.37601e+02 4.69525e+01 3.81349e+01 -6.86364e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65092e+03 6.83581e+01 -1.83219e+02 -3.39009e+03 6.82435e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85652e+03 3.37823e+02 -6.51870e+03 8.49128e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.00543e+03 4.43473e-07
Step Time
12100 12.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81646e+01 1.51817e+02 4.33930e+01 3.20791e+01 -6.78246e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63931e+03 9.78389e+01 -1.83219e+02 -3.42152e+03 6.17860e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84576e+03 3.27238e+02 -6.51852e+03 8.22523e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.96361e+03 4.40426e-07
Step Time
12200 12.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77609e+01 1.40417e+02 4.70244e+01 3.40814e+01 -6.89360e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65305e+03 1.09781e+02 -1.83219e+02 -3.43520e+03 6.00224e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86927e+03 3.50343e+02 -6.51893e+03 8.80596e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.86668e+03 4.24734e-07
Step Time
12300 12.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.33526e+01 1.42019e+02 5.92167e+01 4.41400e+01 -6.89748e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65839e+03 1.34798e+02 -1.83219e+02 -3.44479e+03 6.32516e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.83652e+03 3.18082e+02 -6.51844e+03 7.99507e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.06317e+03 4.17638e-07
Step Time
12400 12.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94595e+01 1.45306e+02 4.56074e+01 3.51750e+01 -6.91281e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65905e+03 1.13990e+02 -1.83219e+02 -3.44548e+03 6.24494e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87267e+03 3.53872e+02 -6.51880e+03 8.89468e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.35681e+03 4.49159e-07
Step Time
12500 12.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.24458e+01 1.57113e+02 3.66693e+01 3.00186e+01 -6.78828e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63813e+03 1.03498e+02 -1.83219e+02 -3.44163e+03 6.82334e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86179e+03 3.42997e+02 -6.51879e+03 8.62134e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.20990e+03 4.29224e-07
Step Time
12600 12.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96562e+01 1.50524e+02 5.49038e+01 4.36104e+01 -6.92048e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66021e+03 1.09446e+02 -1.83219e+02 -3.43097e+03 5.97879e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84339e+03 3.24950e+02 -6.51844e+03 8.16770e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.97977e+03 4.49864e-07
Step Time
12700 12.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.43399e+01 1.45104e+02 4.74941e+01 3.67533e+01 -6.87648e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65279e+03 1.30800e+02 -1.83219e+02 -3.44653e+03 6.69199e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84800e+03 3.29241e+02 -6.51876e+03 8.27557e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.65936e+03 4.18413e-07
Step Time
12800 12.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.12680e+01 1.62263e+02 4.21653e+01 3.20456e+01 -6.85346e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65009e+03 1.61664e+02 -1.83219e+02 -3.51075e+03 6.60345e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86547e+03 3.46929e+02 -6.51854e+03 8.72016e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.83101e+03 3.93514e-07
Step Time
12900 12.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37159e+01 1.43380e+02 4.33843e+01 3.26275e+01 -6.78740e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64047e+03 1.19838e+02 -1.83219e+02 -3.43964e+03 7.11333e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84604e+03 3.27411e+02 -6.51863e+03 8.22956e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.36618e+03 4.08974e-07
Step Time
13000 13.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.75805e+01 1.45882e+02 4.65103e+01 3.61553e+01 -6.84332e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64839e+03 1.18972e+02 -1.83219e+02 -3.45276e+03 6.81030e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85801e+03 3.39168e+02 -6.51884e+03 8.52509e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82706e+03 4.11277e-07
Step Time
13100 13.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.46866e+01 1.50148e+02 4.96311e+01 4.10545e+01 -6.86758e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65151e+03 1.30271e+02 -1.83219e+02 -3.47912e+03 6.32774e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87164e+03 3.53143e+02 -6.51850e+03 8.87635e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04488e+03 4.27727e-07
Step Time
13200 13.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.61295e+01 1.49096e+02 4.10050e+01 3.17556e+01 -6.81820e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64556e+03 1.02389e+02 -1.83219e+02 -3.43928e+03 5.92567e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87524e+03 3.56367e+02 -6.51888e+03 8.95738e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.32621e+03 4.39513e-07
Step Time
13300 13.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58610e+01 1.56681e+02 5.34307e+01 3.99940e+01 -6.89314e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65891e+03 9.45309e+01 -1.83219e+02 -3.43136e+03 6.52833e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85460e+03 3.36154e+02 -6.51845e+03 8.44934e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.38400e+03 3.81379e-07
Step Time
13400 13.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.84414e+01 1.36963e+02 5.13761e+01 3.70000e+01 -6.88912e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65454e+03 9.68615e+01 -1.83219e+02 -3.41622e+03 6.37191e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85650e+03 3.37843e+02 -6.51866e+03 8.49177e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.94438e+03 4.47066e-07
Step Time
13500 13.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64078e+01 1.69908e+02 2.94811e+01 2.46510e+01 -6.75045e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63655e+03 1.34441e+02 -1.83219e+02 -3.47454e+03 6.02765e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86589e+03 3.47202e+02 -6.51869e+03 8.72703e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.14619e+03 4.30422e-07
Step Time
13600 13.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94561e+01 1.70275e+02 4.69708e+01 3.95410e+01 -6.85595e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64908e+03 1.31737e+02 -1.83219e+02 -3.48828e+03 6.76223e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85183e+03 3.33404e+02 -6.51843e+03 8.38019e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.35454e+03 3.92851e-07
Step Time
13700 13.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.51982e+01 1.65176e+02 3.67914e+01 2.83668e+01 -6.77938e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63677e+03 1.22144e+02 -1.83219e+02 -3.45718e+03 6.41263e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85214e+03 3.33551e+02 -6.51859e+03 8.38391e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.63479e+03 4.22237e-07
Step Time
13800 13.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87400e+01 1.42413e+02 5.84359e+01 4.56411e+01 -6.98218e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67366e+03 6.54688e+01 -1.83219e+02 -3.40726e+03 6.29369e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87749e+03 3.58562e+02 -6.51893e+03 9.01256e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.68834e+03 4.65724e-07
Step Time
13900 13.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08049e+01 1.73323e+02 3.77918e+01 3.19971e+01 -6.78375e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64025e+03 1.16393e+02 -1.83219e+02 -3.46892e+03 6.18962e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85696e+03 3.38476e+02 -6.51849e+03 8.50770e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.83063e+03 4.18834e-07
Step Time
14000 14.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.57827e+01 1.44026e+02 4.51533e+01 3.68419e+01 -6.79495e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64026e+03 1.58651e+02 -1.83219e+02 -3.48264e+03 6.88698e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84359e+03 3.25035e+02 -6.51856e+03 8.16986e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.08768e+03 4.46309e-07
Step Time
14100 14.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82048e+01 1.60742e+02 5.55419e+01 4.51689e+01 -6.90513e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65982e+03 1.67277e+02 -1.83219e+02 -3.52391e+03 6.47740e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86215e+03 3.43633e+02 -6.51852e+03 8.63733e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.47014e+03 4.22971e-07
Step Time
14200 14.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04136e+01 1.53364e+02 4.20387e+01 3.75621e+01 -6.88091e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65435e+03 1.19990e+02 -1.83219e+02 -3.45475e+03 6.30921e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86274e+03 3.43875e+02 -6.51886e+03 8.64340e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55977e+03 4.41274e-07
Step Time
14300 14.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37464e+01 1.51020e+02 4.86419e+01 3.93277e+01 -6.80086e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64205e+03 1.36531e+02 -1.83219e+02 -3.48141e+03 6.46173e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85959e+03 3.40865e+02 -6.51872e+03 8.56774e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.48048e+03 4.25464e-07
Step Time
14400 14.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.21169e+01 1.65569e+02 5.17553e+01 3.87933e+01 -6.93213e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66796e+03 1.17755e+02 -1.83219e+02 -3.44755e+03 6.34558e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84621e+03 3.27714e+02 -6.51850e+03 8.23718e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81626e+03 4.51069e-07
Step Time
14500 14.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.54100e+01 1.42088e+02 4.46706e+01 3.73360e+01 -6.85333e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64855e+03 1.58897e+02 -1.83219e+02 -3.47323e+03 7.01301e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84333e+03 3.24616e+02 -6.51871e+03 8.15932e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81924e+03 4.67084e-07
Step Time
14600 14.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.15230e+01 1.55335e+02 4.92145e+01 3.49813e+01 -6.87385e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65310e+03 1.36652e+02 -1.83219e+02 -3.47200e+03 6.82797e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85921e+03 3.40662e+02 -6.51854e+03 8.56264e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27647e+03 4.31142e-07
Step Time
14700 14.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.48314e+01 1.72744e+02 3.91656e+01 3.00186e+01 -6.81335e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64371e+03 1.13506e+02 -1.83219e+02 -3.48487e+03 6.66788e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88166e+03 3.63003e+02 -6.51866e+03 9.12419e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.84335e+03 4.16014e-07
Step Time
14800 14.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.05294e+01 1.54624e+02 4.10511e+01 3.21672e+01 -6.75162e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63453e+03 1.57184e+02 -1.83219e+02 -3.50524e+03 5.83353e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87585e+03 3.57004e+02 -6.51884e+03 8.97341e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.88726e+03 4.34026e-07
Step Time
14900 14.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.69061e+01 1.48859e+02 5.49882e+01 3.74710e+01 -6.90171e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65876e+03 1.41507e+02 -1.83219e+02 -3.49222e+03 7.29819e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86838e+03 3.49769e+02 -6.51862e+03 8.79154e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53143e+03 4.29257e-07
Step Time
15000 15.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.54235e+01 1.67784e+02 4.73194e+01 3.82536e+01 -6.87389e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65635e+03 1.31881e+02 -1.83219e+02 -3.49162e+03 6.60344e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87137e+03 3.52766e+02 -6.51860e+03 8.86688e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.25770e+03 4.16692e-07
Step Time
15100 15.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.49601e+01 1.53204e+02 4.18466e+01 3.23226e+01 -6.80439e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64089e+03 1.56864e+02 -1.83219e+02 -3.49601e+03 6.75896e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86014e+03 3.41512e+02 -6.51863e+03 8.58400e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.13733e+03 4.58032e-07
Step Time
15200 15.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98223e+01 1.56531e+02 5.76346e+01 3.87126e+01 -6.86040e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65227e+03 1.40717e+02 -1.83219e+02 -3.49799e+03 6.14681e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86546e+03 3.46879e+02 -6.51858e+03 8.71890e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63277e+03 4.53423e-07
Step Time
15300 15.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.39677e+01 1.46344e+02 5.62118e+01 3.94508e+01 -6.86737e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65332e+03 1.28096e+02 -1.83219e+02 -3.47671e+03 6.50438e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87101e+03 3.52249e+02 -6.51876e+03 8.85389e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.41765e+03 4.63600e-07
Step Time
15400 15.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86428e+01 1.72686e+02 4.19170e+01 3.19450e+01 -6.78560e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64092e+03 1.61554e+02 -1.83219e+02 -3.53155e+03 6.69122e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86882e+03 3.50320e+02 -6.51850e+03 8.80538e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.54487e+03 4.38260e-07
Step Time
15500 15.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93873e+01 1.62108e+02 3.81316e+01 3.13292e+01 -6.84923e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64884e+03 1.82465e+02 -1.83219e+02 -3.55676e+03 6.03043e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90194e+03 3.83275e+02 -6.51867e+03 9.63373e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.40020e+03 4.61100e-07
Step Time
15600 15.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05160e+01 1.63474e+02 3.35251e+01 2.60705e+01 -6.75466e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63560e+03 1.50773e+02 -1.83219e+02 -3.51966e+03 6.25300e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88835e+03 3.69544e+02 -6.51880e+03 9.28860e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89101e+03 4.37101e-07
Step Time
15700 15.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.18036e+01 1.81254e+02 3.89596e+01 3.17232e+01 -6.81535e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64691e+03 1.25950e+02 -1.83219e+02 -3.47551e+03 6.07788e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85198e+03 3.33399e+02 -6.51858e+03 8.38009e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.16410e+03 4.42056e-07
Step Time
15800 15.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.40340e+01 1.57403e+02 4.78859e+01 3.86330e+01 -6.87716e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65954e+03 1.30660e+02 -1.83219e+02 -3.46188e+03 6.00646e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85283e+03 3.34114e+02 -6.51872e+03 8.39806e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.22720e+03 4.33620e-07
Step Time
15900 15.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.32711e+01 1.61745e+02 4.60817e+01 3.99880e+01 -6.84351e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65048e+03 1.02956e+02 -1.83219e+02 -3.44751e+03 6.49722e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85904e+03 3.40547e+02 -6.51850e+03 8.55975e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.05440e+03 4.52925e-07
Step Time
16000 16.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.02199e+01 1.59976e+02 5.13941e+01 3.90101e+01 -6.87024e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65615e+03 1.14434e+02 -1.83219e+02 -3.46123e+03 6.51010e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85733e+03 3.38740e+02 -6.51859e+03 8.51433e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.99080e+03 4.18413e-07
Step Time
16100 16.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.45944e+01 1.70972e+02 3.83228e+01 2.89393e+01 -6.76670e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63569e+03 9.41088e+01 -1.83219e+02 -3.44700e+03 7.03151e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85542e+03 3.36806e+02 -6.51861e+03 8.46572e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.10748e+03 4.28715e-07
Step Time
16200 16.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.59474e+01 1.47116e+02 4.79770e+01 4.10511e+01 -6.93086e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66421e+03 1.44208e+02 -1.83219e+02 -3.48589e+03 6.02319e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87372e+03 3.54999e+02 -6.51872e+03 8.92301e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.07215e+03 4.23354e-07
Step Time
16300 16.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.74302e+01 1.47797e+02 4.75926e+01 3.48978e+01 -6.87264e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65355e+03 9.90303e+01 -1.83219e+02 -3.44453e+03 6.36481e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87777e+03 3.59182e+02 -6.51859e+03 9.02814e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.42229e+03 4.66208e-07
Step Time
16400 16.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90595e+01 1.84722e+02 3.99457e+01 3.10796e+01 -6.78794e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63836e+03 1.43462e+02 -1.83219e+02 -3.54176e+03 6.55125e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88635e+03 3.67685e+02 -6.51867e+03 9.24186e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.88766e+03 4.67838e-07
Step Time
16500 16.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59344e+01 1.66675e+02 3.90094e+01 3.11267e+01 -6.80252e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64320e+03 1.75291e+02 -1.83219e+02 -3.55520e+03 6.46518e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89574e+03 3.77063e+02 -6.51868e+03 9.47758e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51048e+03 4.30274e-07
Step Time
16600 16.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.83940e+01 1.32784e+02 6.04612e+01 4.62817e+01 -6.95527e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66653e+03 1.15390e+02 -1.83219e+02 -3.46474e+03 6.07645e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88737e+03 3.68776e+02 -6.51859e+03 9.26928e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10851e+03 4.23670e-07
Step Time
16700 16.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.49283e+01 1.78073e+02 3.78223e+01 3.03553e+01 -6.76170e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63759e+03 1.30648e+02 -1.83219e+02 -3.49251e+03 6.49921e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86326e+03 3.44482e+02 -6.51877e+03 8.65866e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.17473e+03 4.43854e-07
Step Time
16800 16.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.47430e+01 1.89371e+02 4.98812e+01 3.62044e+01 -6.81425e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65174e+03 1.20462e+02 -1.83219e+02 -3.50270e+03 6.19685e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87184e+03 3.53435e+02 -6.51840e+03 8.88370e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81754e+03 4.41705e-07
Step Time
16900 16.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.30729e+01 1.44077e+02 5.92528e+01 4.11667e+01 -6.92127e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65948e+03 1.49269e+02 -1.83219e+02 -3.51032e+03 6.24133e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89069e+03 3.72027e+02 -6.51866e+03 9.35101e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89688e+03 4.35420e-07
Step Time
17000 17.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.32540e+01 1.64602e+02 5.44377e+01 4.30894e+01 -6.77515e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64231e+03 1.35287e+02 -1.83219e+02 -3.51955e+03 6.05031e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88069e+03 3.61955e+02 -6.51873e+03 9.09785e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.35219e+03 4.63874e-07
Step Time
17100 17.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65995e+01 1.63679e+02 5.14308e+01 3.83803e+01 -6.94518e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66766e+03 1.39226e+02 -1.83219e+02 -3.49046e+03 6.33057e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87566e+03 3.57080e+02 -6.51858e+03 8.97530e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82066e+03 4.59292e-07
Step Time
17200 17.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72266e+01 1.76814e+02 4.93455e+01 3.48263e+01 -6.81328e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64390e+03 8.44080e+01 -1.83219e+02 -3.46330e+03 6.18959e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87271e+03 3.54145e+02 -6.51856e+03 8.90155e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.97069e+03 4.54556e-07
Step Time
17300 17.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98519e+01 1.59377e+02 4.91230e+01 3.78030e+01 -6.85340e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65556e+03 7.79970e+01 -1.83219e+02 -3.42299e+03 6.68132e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85766e+03 3.39314e+02 -6.51835e+03 8.52876e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.48515e+03 4.40026e-07
Step Time
17400 17.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73628e+01 1.32601e+02 5.46518e+01 4.00882e+01 -6.82781e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64497e+03 9.03661e+01 -1.83219e+02 -3.42929e+03 6.25875e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86665e+03 3.47848e+02 -6.51880e+03 8.74327e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.57057e+03 4.48656e-07
Step Time
17500 17.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.92435e+01 1.81398e+02 4.82074e+01 4.14005e+01 -6.92239e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65939e+03 6.93136e+01 -1.83219e+02 -3.44502e+03 5.94904e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87549e+03 3.56974e+02 -6.51852e+03 8.97264e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53879e+03 4.12834e-07
Step Time
17600 17.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.17121e+01 1.89609e+02 3.59518e+01 2.88229e+01 -6.78967e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64675e+03 1.22300e+02 -1.83219e+02 -3.46827e+03 5.88411e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84779e+03 3.29374e+02 -6.51841e+03 8.27891e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89912e+03 4.39786e-07
Step Time
17700 17.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.47891e+01 1.46424e+02 4.61653e+01 3.43232e+01 -6.82398e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64480e+03 1.03361e+02 -1.83219e+02 -3.44547e+03 6.25636e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87268e+03 3.53805e+02 -6.51888e+03 8.89299e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.18888e+03 4.42725e-07
Step Time
17800 17.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98316e+01 1.60580e+02 5.57773e+01 4.25451e+01 -6.87644e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65761e+03 1.50534e+02 -1.83219e+02 -3.51696e+03 6.33502e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87205e+03 3.53672e+02 -6.51838e+03 8.88966e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55472e+03 3.98356e-07
Step Time
17900 17.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.47387e+01 1.59074e+02 4.93472e+01 4.01822e+01 -6.86358e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65237e+03 1.39228e+02 -1.83219e+02 -3.50468e+03 6.28503e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88171e+03 3.63008e+02 -6.51870e+03 9.12432e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.41995e+03 4.48122e-07
Step Time
18000 18.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.84235e+01 1.60785e+02 4.34516e+01 2.94214e+01 -6.77587e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63562e+03 1.27779e+02 -1.83219e+02 -3.48816e+03 6.10449e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87286e+03 3.54059e+02 -6.51881e+03 8.89937e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.70243e+03 4.62230e-07
Step Time
18100 18.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.54350e+01 1.64733e+02 5.87338e+01 4.46248e+01 -6.89227e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66043e+03 1.39938e+02 -1.83219e+02 -3.50013e+03 6.43471e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86286e+03 3.44508e+02 -6.51835e+03 8.65932e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.24917e+03 4.37149e-07
Step Time
18200 18.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05254e+01 1.70767e+02 4.72247e+01 3.67771e+01 -6.88747e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65565e+03 1.47501e+02 -1.83219e+02 -3.51536e+03 5.87182e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87960e+03 3.60814e+02 -6.51879e+03 9.06915e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.84583e+03 4.23071e-07
Step Time
18300 18.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77386e+01 1.60176e+02 4.33773e+01 2.82530e+01 -6.83182e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64443e+03 1.60765e+02 -1.83219e+02 -3.49835e+03 6.35294e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85900e+03 3.40353e+02 -6.51865e+03 8.55486e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.50807e+03 4.55393e-07
Step Time
18400 18.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.78531e+01 1.67727e+02 4.94030e+01 3.79832e+01 -6.86165e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65698e+03 1.58263e+02 -1.83219e+02 -3.53429e+03 6.09499e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88918e+03 3.70551e+02 -6.51862e+03 9.31391e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.09259e+03 4.25215e-07
Step Time
18500 18.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55211e+01 1.59398e+02 4.84147e+01 4.01715e+01 -6.83558e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65046e+03 1.41526e+02 -1.83219e+02 -3.50432e+03 6.44530e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87535e+03 3.56629e+02 -6.51872e+03 8.96398e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.80234e+03 4.32024e-07
Step Time
18600 18.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.42249e+01 1.69999e+02 5.05128e+01 3.77224e+01 -6.82786e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64499e+03 1.33182e+02 -1.83219e+02 -3.48032e+03 6.32739e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84644e+03 3.28217e+02 -6.51822e+03 8.24984e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10226e+03 4.29979e-07
Step Time
18700 18.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90461e+01 1.62795e+02 2.66581e+01 2.28169e+01 -6.75026e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63587e+03 1.14881e+02 -1.83219e+02 -3.45860e+03 6.19176e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87632e+03 3.57369e+02 -6.51895e+03 8.98258e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10739e+03 4.36326e-07
Step Time
18800 18.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73125e+01 1.56490e+02 5.40364e+01 3.88917e+01 -6.85874e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65188e+03 9.00973e+01 -1.83219e+02 -3.45580e+03 6.15439e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87939e+03 3.60868e+02 -6.51852e+03 9.07052e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.67221e+03 4.13380e-07
Step Time
18900 18.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72548e+01 1.65684e+02 4.60008e+01 3.51288e+01 -6.81103e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64422e+03 1.41741e+02 -1.83219e+02 -3.50475e+03 6.08683e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87232e+03 3.53617e+02 -6.51871e+03 8.88826e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.09075e+03 4.67311e-07
Step Time
19000 19.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58172e+01 1.83587e+02 3.74219e+01 3.09488e+01 -6.76985e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64246e+03 1.07290e+02 -1.83219e+02 -3.47754e+03 6.54692e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86946e+03 3.50947e+02 -6.51851e+03 8.82116e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.33555e+03 4.38276e-07
Step Time
19100 19.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59594e+01 1.57215e+02 4.62189e+01 3.50725e+01 -6.77635e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63717e+03 1.25404e+02 -1.83219e+02 -3.45709e+03 6.04555e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84393e+03 3.25288e+02 -6.51864e+03 8.17621e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81981e+03 3.89173e-07
Step Time
19200 19.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.17310e+01 1.50058e+02 4.75378e+01 3.52787e+01 -6.79871e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64118e+03 9.85685e+01 -1.83219e+02 -3.46098e+03 6.13757e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88763e+03 3.68787e+02 -6.51884e+03 9.26957e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.01771e+03 4.18717e-07
Step Time
19300 19.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.09289e+01 1.66530e+02 4.79102e+01 3.90750e+01 -6.95380e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66913e+03 1.46898e+02 -1.83219e+02 -3.50766e+03 6.69311e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87869e+03 3.60230e+02 -6.51846e+03 9.05449e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.93593e+03 4.38984e-07
Step Time
19400 19.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.09056e+01 1.43382e+02 4.85074e+01 3.77719e+01 -6.76888e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63435e+03 1.95964e+02 -1.83219e+02 -3.55044e+03 6.26574e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87559e+03 3.56654e+02 -6.51894e+03 8.96460e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.19495e+03 4.17486e-07
Step Time
19500 19.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.13618e+01 1.61172e+02 4.17107e+01 3.37878e+01 -6.85807e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65364e+03 1.70965e+02 -1.83219e+02 -3.50495e+03 6.49715e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85469e+03 3.36269e+02 -6.51842e+03 8.45221e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.94008e+03 3.89625e-07
Step Time
19600 19.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55553e+01 1.60293e+02 6.29307e+01 5.24732e+01 -6.97330e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67345e+03 1.29522e+02 -1.83219e+02 -3.47363e+03 6.68037e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84970e+03 3.30915e+02 -6.51878e+03 8.31764e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.24945e+03 4.41370e-07
Step Time
19700 19.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.88321e+01 1.49175e+02 4.56543e+01 4.01261e+01 -6.85612e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64958e+03 1.60430e+02 -1.83219e+02 -3.50641e+03 6.23725e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86947e+03 3.50932e+02 -6.51854e+03 8.82078e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.83541e+03 4.37616e-07
Step Time
19800 19.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73060e+01 1.49541e+02 5.77154e+01 4.56545e+01 -6.93168e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66727e+03 1.35295e+02 -1.83219e+02 -3.48492e+03 6.48914e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87193e+03 3.53005e+02 -6.51893e+03 8.87288e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.37711e+03 4.50913e-07
Step Time
19900 19.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.74749e+01 1.72779e+02 4.44498e+01 3.15156e+01 -6.81940e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64689e+03 1.05965e+02 -1.83219e+02 -3.45367e+03 6.72030e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85120e+03 3.32636e+02 -6.51857e+03 8.36091e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.36298e+03 4.35873e-07
Step Time
20000 20.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86012e+01 1.47553e+02 4.44763e+01 3.48082e+01 -6.80408e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64353e+03 6.67459e+01 -1.83219e+02 -3.40556e+03 6.42420e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86269e+03 3.43978e+02 -6.51871e+03 8.64599e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.09145e+03 4.51178e-07
Step Time
20100 20.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.42999e+01 1.57840e+02 5.21941e+01 3.98813e+01 -6.92441e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66712e+03 9.49995e+01 -1.83219e+02 -3.43269e+03 6.64091e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85432e+03 3.35717e+02 -6.51861e+03 8.43835e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.07071e+03 4.44822e-07
Step Time
20200 20.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79720e+01 1.85103e+02 4.01814e+01 3.29234e+01 -6.82038e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64554e+03 1.33080e+02 -1.83219e+02 -3.50771e+03 6.49517e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86908e+03 3.50599e+02 -6.51849e+03 8.81240e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.99140e+03 4.37713e-07
Step Time
20300 20.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.42603e+01 1.33798e+02 5.27801e+01 4.42889e+01 -6.85348e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64798e+03 6.57508e+01 -1.83219e+02 -3.40635e+03 6.58495e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86767e+03 3.48979e+02 -6.51869e+03 8.77168e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.34602e+03 3.96085e-07
Step Time
20400 20.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00345e+01 1.70923e+02 3.72407e+01 2.89467e+01 -6.82645e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65070e+03 4.81943e+01 -1.83219e+02 -3.38265e+03 6.59736e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85208e+03 3.33428e+02 -6.51865e+03 8.38080e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.77466e+03 4.23587e-07
Step Time
20500 20.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.56854e+01 1.61251e+02 5.82593e+01 4.56785e+01 -6.94682e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66380e+03 8.63981e+01 -1.83219e+02 -3.43323e+03 6.15823e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85834e+03 3.39957e+02 -6.51838e+03 8.54493e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.10191e+03 4.28452e-07
Step Time
20600 20.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.47913e+01 1.56200e+02 4.50928e+01 3.78378e+01 -6.86660e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65474e+03 1.30597e+02 -1.83219e+02 -3.48402e+03 6.26567e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87167e+03 3.52993e+02 -6.51868e+03 8.87258e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.62287e+03 4.35615e-07
Step Time
20700 20.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73680e+01 1.69368e+02 4.52302e+01 3.19230e+01 -6.75815e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64110e+03 1.28966e+02 -1.83219e+02 -3.50435e+03 6.02972e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88227e+03 3.63607e+02 -6.51867e+03 9.13937e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98436e+03 4.20229e-07
Step Time
20800 20.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63626e+01 1.57190e+02 6.39315e+01 4.28008e+01 -6.93658e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66387e+03 1.20629e+02 -1.83219e+02 -3.46222e+03 6.13448e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85399e+03 3.35262e+02 -6.51872e+03 8.42692e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.17291e+03 4.43489e-07
Step Time
20900 20.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37797e+01 1.63990e+02 5.55674e+01 3.17430e+01 -6.82716e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64672e+03 1.47819e+02 -1.83219e+02 -3.51078e+03 6.17235e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87292e+03 3.54418e+02 -6.51851e+03 8.90839e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.74101e+03 4.55377e-07
Step Time
21000 21.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55754e+01 1.50783e+02 5.33521e+01 3.19341e+01 -6.81059e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64916e+03 1.27386e+02 -1.83219e+02 -3.48618e+03 5.93982e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88694e+03 3.68124e+02 -6.51882e+03 9.25291e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.28915e+03 4.20497e-07
Step Time
21100 21.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.88264e+01 1.74757e+02 4.12783e+01 2.97366e+01 -6.81251e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64359e+03 1.37498e+02 -1.83219e+02 -3.48027e+03 6.69731e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84483e+03 3.26329e+02 -6.51850e+03 8.20238e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.48765e+03 4.39625e-07
Step Time
21200 21.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70006e+01 1.58468e+02 4.28589e+01 3.02876e+01 -6.77904e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63926e+03 1.20039e+02 -1.83219e+02 -3.49220e+03 6.16657e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89114e+03 3.72358e+02 -6.51878e+03 9.35933e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.75212e+03 4.46135e-07
Step Time
21300 21.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.10989e+01 1.46842e+02 4.87095e+01 3.74683e+01 -6.85132e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65015e+03 6.68791e+01 -1.83219e+02 -3.40993e+03 6.60869e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86306e+03 3.44372e+02 -6.51869e+03 8.65590e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.58520e+03 4.30749e-07
Step Time
21400 21.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93748e+01 1.54391e+02 5.92685e+01 4.26403e+01 -6.86996e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65377e+03 6.55931e+01 -1.83219e+02 -3.40683e+03 6.17061e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84771e+03 3.29047e+02 -6.51867e+03 8.27070e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.71510e+03 3.91521e-07
Step Time
21500 21.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77260e+01 1.73493e+02 5.12868e+01 3.78694e+01 -6.89359e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65794e+03 9.15277e+01 -1.83219e+02 -3.47809e+03 6.16357e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89260e+03 3.73950e+02 -6.51865e+03 9.39934e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.69218e+03 4.48593e-07
Step Time
21600 21.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.46553e+01 1.54101e+02 4.69899e+01 2.99013e+01 -6.80510e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64339e+03 1.01040e+02 -1.83219e+02 -3.45697e+03 6.36054e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88009e+03 3.61356e+02 -6.51874e+03 9.08278e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.88134e+03 4.46814e-07
Step Time
21700 21.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81661e+01 1.48066e+02 5.40174e+01 3.93017e+01 -6.91854e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66256e+03 9.33242e+01 -1.83219e+02 -3.43839e+03 5.83415e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87987e+03 3.61313e+02 -6.51856e+03 9.08171e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91186e+03 4.56413e-07
Step Time
21800 21.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.38219e+01 1.63919e+02 5.68617e+01 4.21430e+01 -6.90481e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66324e+03 1.11459e+02 -1.83219e+02 -3.46218e+03 6.08791e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86645e+03 3.47908e+02 -6.51855e+03 8.74476e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.58403e+03 4.49080e-07
Step Time
21900 21.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60227e+01 1.65162e+02 5.89987e+01 4.46080e+01 -6.86179e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65566e+03 1.54410e+02 -1.83219e+02 -3.51428e+03 6.15686e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85924e+03 3.40752e+02 -6.51849e+03 8.56491e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.56111e+03 4.36617e-07
Step Time
22000 22.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68435e+01 1.57283e+02 5.71276e+01 3.51732e+01 -6.84520e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64876e+03 1.10469e+02 -1.83219e+02 -3.46893e+03 6.15715e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86929e+03 3.50744e+02 -6.51854e+03 8.81605e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.17284e+03 4.10299e-07
Step Time
22100 22.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60713e+01 1.56342e+02 5.06723e+01 3.76070e+01 -6.84683e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65505e+03 1.14506e+02 -1.83219e+02 -3.47525e+03 7.02551e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87491e+03 3.56222e+02 -6.51869e+03 8.95374e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.57368e+03 4.79990e-07
Step Time
22200 22.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60901e+01 1.53878e+02 4.82397e+01 3.47057e+01 -6.83435e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64896e+03 1.39259e+02 -1.83219e+02 -3.49362e+03 6.53401e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87512e+03 3.56164e+02 -6.51896e+03 8.95228e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.46640e+03 4.18380e-07
Step Time
22300 22.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.56266e+01 1.71013e+02 4.85399e+01 4.30420e+01 -6.86438e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65058e+03 1.36506e+02 -1.83219e+02 -3.52581e+03 6.16329e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89011e+03 3.71538e+02 -6.51857e+03 9.33871e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.23133e+03 4.30880e-07
Step Time
22400 22.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.80140e+01 1.66408e+02 4.64290e+01 3.93379e+01 -6.88467e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66479e+03 1.15255e+02 -1.83219e+02 -3.47704e+03 6.05876e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88591e+03 3.67271e+02 -6.51864e+03 9.23145e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79857e+03 4.03421e-07
Step Time
22500 22.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91430e+01 1.45389e+02 4.96251e+01 3.70410e+01 -6.85125e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65042e+03 6.67722e+01 -1.83219e+02 -3.39514e+03 6.05070e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85715e+03 3.38586e+02 -6.51857e+03 8.51046e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.61199e+03 3.87721e-07
Step Time
22600 22.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65881e+01 1.70247e+02 5.22293e+01 4.03692e+01 -6.87958e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65740e+03 1.10320e+02 -1.83219e+02 -3.45264e+03 6.00879e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85030e+03 3.31718e+02 -6.51858e+03 8.33782e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.51063e+03 4.45344e-07
Step Time
22700 22.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08093e+01 1.57570e+02 5.10453e+01 4.05020e+01 -6.91430e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66646e+03 8.34358e+01 -1.83219e+02 -3.43781e+03 6.11558e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87988e+03 3.61155e+02 -6.51872e+03 9.07774e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12595e+03 4.43393e-07
Step Time
22800 22.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.35118e+01 1.51037e+02 4.15847e+01 3.12115e+01 -6.75606e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63373e+03 1.02850e+02 -1.83219e+02 -3.44492e+03 6.20098e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86642e+03 3.48044e+02 -6.51837e+03 8.74819e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.25056e+03 4.07056e-07
Step Time
22900 22.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00438e+01 1.63512e+02 5.03592e+01 3.29273e+01 -6.80810e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64909e+03 1.11038e+02 -1.83219e+02 -3.46176e+03 6.15067e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86148e+03 3.42793e+02 -6.51869e+03 8.61620e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.92499e+03 4.15777e-07
Step Time
23000 23.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67000e+01 1.65143e+02 4.23888e+01 3.12297e+01 -6.86785e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65631e+03 1.73159e+02 -1.83219e+02 -3.50551e+03 5.99870e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86331e+03 3.44858e+02 -6.51845e+03 8.66812e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.73142e+03 4.08577e-07
Step Time
23100 23.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97505e+01 1.55323e+02 5.16408e+01 3.83897e+01 -6.89528e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65756e+03 1.54325e+02 -1.83219e+02 -3.50019e+03 6.15864e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86684e+03 3.48200e+02 -6.51864e+03 8.75211e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.60277e+03 4.63752e-07
Step Time
23200 23.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97645e+01 1.70389e+02 4.81089e+01 3.73442e+01 -6.93230e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66631e+03 1.33109e+02 -1.83219e+02 -3.49319e+03 5.86110e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88233e+03 3.63686e+02 -6.51864e+03 9.14134e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.78434e+03 4.55068e-07
Step Time
23300 23.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.92466e+01 1.63294e+02 4.49282e+01 3.37215e+01 -6.88999e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65778e+03 7.31665e+01 -1.83219e+02 -3.41395e+03 5.81123e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86936e+03 3.50854e+02 -6.51851e+03 8.81880e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.36578e+03 4.04572e-07
Step Time
23400 23.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.40860e+01 1.61671e+02 4.86157e+01 3.75130e+01 -6.81922e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64248e+03 7.25501e+01 -1.83219e+02 -3.43722e+03 5.84458e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87686e+03 3.57994e+02 -6.51887e+03 8.99829e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.77032e+03 4.69898e-07
Step Time
23500 23.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67200e+01 1.83439e+02 4.94025e+01 3.81978e+01 -6.88784e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65726e+03 1.01883e+02 -1.83219e+02 -3.47372e+03 5.65981e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87484e+03 3.56368e+02 -6.51848e+03 8.95742e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53637e+03 4.45661e-07
Step Time
23600 23.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.56951e+01 1.59140e+02 4.47951e+01 3.57528e+01 -6.84833e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64945e+03 1.20352e+02 -1.83219e+02 -3.46600e+03 6.16589e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86813e+03 3.49632e+02 -6.51849e+03 8.78810e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98480e+03 4.66163e-07
Step Time
23700 23.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68721e+01 1.50934e+02 4.78411e+01 4.20508e+01 -6.87221e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65227e+03 9.44526e+01 -1.83219e+02 -3.43515e+03 6.58211e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85954e+03 3.40754e+02 -6.51878e+03 8.56495e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.62055e+03 4.03386e-07
Step Time
23800 23.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81364e+01 1.63543e+02 4.25578e+01 3.37862e+01 -6.86936e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65403e+03 1.06650e+02 -1.83219e+02 -3.43918e+03 6.42636e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85437e+03 3.35797e+02 -6.51857e+03 8.44036e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.41434e+03 4.28090e-07
Step Time
23900 23.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.80475e+01 1.43067e+02 5.72372e+01 4.93812e+01 -6.92887e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66195e+03 1.13892e+02 -1.83219e+02 -3.46325e+03 6.50704e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86865e+03 3.50163e+02 -6.51849e+03 8.80145e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.14856e+03 4.27315e-07
Step Time
24000 24.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67816e+01 1.74873e+02 4.16716e+01 3.21416e+01 -6.81278e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64679e+03 1.01903e+02 -1.83219e+02 -3.47233e+03 6.26816e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87910e+03 3.60416e+02 -6.51868e+03 9.05916e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.48723e+03 4.43123e-07
Step Time
24100 24.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64714e+01 1.59822e+02 4.41029e+01 3.72763e+01 -6.86982e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65677e+03 7.64138e+01 -1.83219e+02 -3.43455e+03 6.71046e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88022e+03 3.61583e+02 -6.51864e+03 9.08848e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.12502e+03 3.95782e-07
Step Time
24200 24.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68992e+01 1.56086e+02 5.40076e+01 4.10715e+01 -6.88882e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65686e+03 1.46344e+02 -1.83219e+02 -3.49906e+03 6.61283e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86549e+03 3.46792e+02 -6.51870e+03 8.71672e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.75104e+03 4.54665e-07
Step Time
24300 24.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93664e+01 1.79376e+02 5.09667e+01 3.50275e+01 -6.87454e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65581e+03 1.40482e+02 -1.83219e+02 -3.53080e+03 6.06976e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89079e+03 3.72280e+02 -6.51851e+03 9.35737e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.90591e+03 3.84856e-07
Step Time
24400 24.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.83191e+01 1.61751e+02 4.57977e+01 3.37045e+01 -6.72285e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63379e+03 1.20450e+02 -1.83219e+02 -3.49267e+03 6.21521e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87422e+03 3.55696e+02 -6.51853e+03 8.94053e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27888e+03 4.54587e-07
Step Time
24500 24.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.99875e+01 1.64408e+02 4.48870e+01 2.77190e+01 -6.83007e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65008e+03 9.76215e+01 -1.83219e+02 -3.45943e+03 6.07299e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88420e+03 3.65373e+02 -6.51883e+03 9.18375e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.11551e+03 4.32545e-07
Step Time
24600 24.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67914e+01 1.58430e+02 6.45655e+01 4.67955e+01 -6.87245e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65860e+03 1.37005e+02 -1.83219e+02 -3.52176e+03 6.44057e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88246e+03 3.63886e+02 -6.51857e+03 9.14638e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.86869e+03 4.35501e-07
Step Time
24700 24.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43832e+01 1.59179e+02 5.33211e+01 4.33487e+01 -6.89424e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65971e+03 1.68967e+02 -1.83219e+02 -3.54216e+03 6.18201e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88097e+03 3.62275e+02 -6.51869e+03 9.10589e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.98673e+03 4.22738e-07
Step Time
24800 24.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.44585e+01 1.80726e+02 5.99812e+01 4.17268e+01 -6.78095e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63858e+03 9.98534e+01 -1.83219e+02 -3.51360e+03 6.08081e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88462e+03 3.66084e+02 -6.51853e+03 9.20162e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.97855e+03 4.24601e-07
Step Time
24900 24.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.97597e+01 1.71596e+02 4.81979e+01 3.90043e+01 -6.93371e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66882e+03 1.21908e+02 -1.83219e+02 -3.47573e+03 5.85396e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86569e+03 3.47263e+02 -6.51843e+03 8.72857e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.12858e+03 4.32839e-07
Step Time
25000 25.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77277e+01 1.62980e+02 4.40653e+01 3.39785e+01 -6.76255e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63722e+03 1.60318e+02 -1.83219e+02 -3.53063e+03 6.67358e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87203e+03 3.53537e+02 -6.51849e+03 8.88627e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.65122e+03 4.15540e-07
Step Time
25100 25.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.54945e+01 1.60998e+02 5.05314e+01 3.81200e+01 -6.85721e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65161e+03 1.78749e+02 -1.83219e+02 -3.54070e+03 6.59337e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86256e+03 3.43745e+02 -6.51882e+03 8.64014e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.00191e+03 4.15709e-07
Step Time
25200 25.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91162e+01 1.94285e+02 4.50792e+01 3.37549e+01 -6.74784e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63780e+03 1.92011e+02 -1.83219e+02 -3.58361e+03 6.32779e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86385e+03 3.45420e+02 -6.51843e+03 8.68224e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53433e+03 4.13686e-07
Step Time
25300 25.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.42978e+01 1.67312e+02 5.53216e+01 4.19322e+01 -6.98399e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67198e+03 1.97718e+02 -1.83219e+02 -3.57820e+03 6.38997e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88990e+03 3.71364e+02 -6.51853e+03 9.33435e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.30460e+03 4.34026e-07
Step Time
25400 25.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58742e+01 1.57507e+02 5.07057e+01 3.46737e+01 -6.80199e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65017e+03 1.13009e+02 -1.83219e+02 -3.47395e+03 6.89799e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87338e+03 3.54685e+02 -6.51870e+03 8.91511e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.49216e+03 4.63524e-07
Step Time
25500 25.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64448e+01 1.69397e+02 5.23271e+01 3.87252e+01 -6.85072e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64970e+03 1.30906e+02 -1.83219e+02 -3.50676e+03 6.23119e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87641e+03 3.57718e+02 -6.51869e+03 8.99134e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89073e+03 4.00773e-07
Step Time
25600 25.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.23548e+01 1.64856e+02 5.62898e+01 4.18265e+01 -6.79878e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64392e+03 1.11816e+02 -1.83219e+02 -3.47533e+03 6.99204e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85220e+03 3.33499e+02 -6.51870e+03 8.38259e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.54469e+03 4.58171e-07
Step Time
25700 25.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65667e+01 1.64374e+02 4.47531e+01 3.03809e+01 -6.80515e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64445e+03 1.16590e+02 -1.83219e+02 -3.47230e+03 7.22127e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86190e+03 3.43418e+02 -6.51848e+03 8.63190e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.74568e+03 4.65255e-07
Step Time
25800 25.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.41614e+01 1.53659e+02 5.29647e+01 4.16753e+01 -6.88132e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65751e+03 1.36315e+02 -1.83219e+02 -3.47575e+03 6.58939e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85869e+03 3.40145e+02 -6.51855e+03 8.54965e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.39206e+03 3.95586e-07
Step Time
25900 25.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.99225e+01 1.54651e+02 6.09171e+01 4.73187e+01 -6.98564e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67245e+03 1.77817e+02 -1.83219e+02 -3.52305e+03 6.40463e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86103e+03 3.42470e+02 -6.51856e+03 8.60808e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.49325e+03 4.24850e-07
Step Time
26000 26.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.62923e+01 1.79980e+02 3.63134e+01 2.89677e+01 -6.76407e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63668e+03 1.38688e+02 -1.83219e+02 -3.50326e+03 6.29235e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86675e+03 3.48144e+02 -6.51861e+03 8.75070e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.83688e+03 4.35890e-07
Step Time
26100 26.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79691e+01 1.52658e+02 4.95601e+01 3.63852e+01 -6.93276e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66335e+03 1.53667e+02 -1.83219e+02 -3.52981e+03 6.14772e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90160e+03 3.82890e+02 -6.51871e+03 9.62406e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.73029e+03 4.60350e-07
Step Time
26200 26.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.27145e+01 1.52588e+02 5.45873e+01 4.12376e+01 -6.84394e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64959e+03 1.18029e+02 -1.83219e+02 -3.47470e+03 6.16832e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87352e+03 3.54899e+02 -6.51862e+03 8.92049e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.62984e+03 4.47791e-07
Step Time
26300 26.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.02958e+01 1.54650e+02 4.91755e+01 3.30555e+01 -6.92372e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66337e+03 1.24141e+02 -1.83219e+02 -3.46455e+03 6.28111e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86394e+03 3.45350e+02 -6.51859e+03 8.68047e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.11908e+03 4.09422e-07
Step Time
26400 26.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70726e+01 1.54947e+02 5.06922e+01 3.73302e+01 -6.84331e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65114e+03 1.38060e+02 -1.83219e+02 -3.50977e+03 6.02010e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89267e+03 3.74176e+02 -6.51850e+03 9.40503e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.64183e+03 4.65376e-07
Step Time
26500 26.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.24227e+01 1.58029e+02 5.61846e+01 3.91542e+01 -6.96680e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66639e+03 1.02787e+02 -1.83219e+02 -3.46269e+03 6.60610e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86463e+03 3.45844e+02 -6.51878e+03 8.69288e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.71200e+03 4.23254e-07
Step Time
26600 26.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.21863e+01 1.52702e+02 5.94951e+01 4.12227e+01 -6.78567e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64405e+03 1.47055e+02 -1.83219e+02 -3.50951e+03 6.49279e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86598e+03 3.47589e+02 -6.51839e+03 8.73674e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.17132e+03 4.13311e-07
Step Time
26700 26.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.07182e+01 1.71951e+02 4.35167e+01 3.85246e+01 -6.92030e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65909e+03 1.57729e+02 -1.83219e+02 -3.53870e+03 6.19378e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88356e+03 3.64953e+02 -6.51860e+03 9.17320e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.43707e+03 4.37036e-07
Step Time
26800 26.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.49238e+00 1.65976e+02 4.80616e+01 3.69155e+01 -6.73690e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63477e+03 1.34031e+02 -1.83219e+02 -3.51634e+03 6.53285e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88126e+03 3.62790e+02 -6.51847e+03 9.11883e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.50196e+03 4.24402e-07
Step Time
26900 26.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.88933e+01 1.47169e+02 4.49676e+01 3.53140e+01 -6.95989e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66742e+03 1.06072e+02 -1.83219e+02 -3.41757e+03 6.13486e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85140e+03 3.32735e+02 -6.51867e+03 8.36339e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.01385e+03 4.55207e-07
Step Time
27000 27.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26717e+01 1.72026e+02 3.83939e+01 3.10477e+01 -6.69673e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62595e+03 1.38753e+02 -1.83219e+02 -3.53496e+03 6.46850e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89325e+03 3.74800e+02 -6.51845e+03 9.42070e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.42985e+03 4.28271e-07
Step Time
27100 27.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.77799e+01 1.84090e+02 3.70588e+01 3.14688e+01 -6.90437e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65790e+03 1.44777e+02 -1.83219e+02 -3.51336e+03 6.67349e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86948e+03 3.50916e+02 -6.51856e+03 8.82038e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.43817e+03 4.51928e-07
Step Time
27200 27.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.49525e+01 1.80543e+02 6.00663e+01 4.40330e+01 -6.87842e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65957e+03 1.70890e+02 -1.83219e+02 -3.54656e+03 6.43301e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86141e+03 3.43022e+02 -6.51839e+03 8.62197e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27938e+03 4.27200e-07
Step Time
27300 27.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.22992e+01 1.67263e+02 3.72875e+01 2.64965e+01 -6.77378e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64064e+03 1.09382e+02 -1.83219e+02 -3.47839e+03 6.47085e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88158e+03 3.63063e+02 -6.51852e+03 9.12569e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53526e+03 4.84652e-07
Step Time
27400 27.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.52850e+01 1.57695e+02 5.40211e+01 4.17452e+01 -6.86001e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65001e+03 1.05018e+02 -1.83219e+02 -3.48737e+03 6.14074e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89229e+03 3.73492e+02 -6.51880e+03 9.38783e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.63087e+03 4.66011e-07
Step Time
27500 27.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.84772e+01 1.67581e+02 5.20510e+01 3.63565e+01 -6.86353e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65755e+03 9.54644e+01 -1.83219e+02 -3.47477e+03 5.86364e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89384e+03 3.75345e+02 -6.51849e+03 9.43441e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.77528e+03 4.18076e-07
Step Time
27600 27.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.01154e+01 1.85901e+02 4.33670e+01 3.46293e+01 -6.90157e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65781e+03 1.57404e+02 -1.83219e+02 -3.51164e+03 6.44824e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85367e+03 3.35241e+02 -6.51843e+03 8.42637e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.36981e+03 4.05094e-07
Step Time
27700 27.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68154e+01 1.80592e+02 5.15530e+01 4.58989e+01 -6.87029e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65549e+03 1.64495e+02 -1.83219e+02 -3.56879e+03 6.05487e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89446e+03 3.75933e+02 -6.51853e+03 9.44920e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.71752e+03 4.10144e-07
Step Time
27800 27.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.07544e+01 1.49305e+02 5.35702e+01 4.59089e+01 -6.94878e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67094e+03 1.67036e+02 -1.83219e+02 -3.52797e+03 6.54958e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88700e+03 3.68572e+02 -6.51843e+03 9.26416e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.22121e+03 4.45613e-07
Step Time
27900 27.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55567e+01 1.73876e+02 4.60345e+01 3.78410e+01 -6.79188e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64043e+03 9.53067e+01 -1.83219e+02 -3.48928e+03 6.73464e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88376e+03 3.64901e+02 -6.51886e+03 9.17188e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.97173e+03 4.27035e-07
Step Time
28000 28.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87034e+01 1.84618e+02 3.95091e+01 3.01855e+01 -6.83959e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65279e+03 1.18466e+02 -1.83219e+02 -3.47826e+03 6.37054e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86592e+03 3.47656e+02 -6.51826e+03 8.73844e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.16252e+03 4.34221e-07
Step Time
28100 28.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.17036e+01 1.59443e+02 4.01828e+01 3.50329e+01 -6.79722e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64474e+03 1.55930e+02 -1.83219e+02 -3.51201e+03 5.96946e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87478e+03 3.56328e+02 -6.51845e+03 8.95640e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15710e+03 4.38067e-07
Step Time
28200 28.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73713e+01 1.79187e+02 5.40618e+01 3.89749e+01 -6.87260e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65577e+03 1.38609e+02 -1.83219e+02 -3.52161e+03 5.86402e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88062e+03 3.62229e+02 -6.51839e+03 9.10473e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.95021e+03 4.54866e-07
Step Time
28300 28.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.12436e+01 1.79072e+02 4.27870e+01 3.07232e+01 -6.79143e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64309e+03 1.66679e+02 -1.83219e+02 -3.54097e+03 6.62427e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86732e+03 3.48780e+02 -6.51854e+03 8.76668e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.31403e+03 4.59538e-07
Step Time
28400 28.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86877e+01 1.51808e+02 5.95076e+01 4.22420e+01 -6.93277e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66344e+03 1.72187e+02 -1.83219e+02 -3.53059e+03 6.06179e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87913e+03 3.60713e+02 -6.51842e+03 9.06662e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.47700e+03 4.74778e-07
Step Time
28500 28.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.15542e+01 1.64611e+02 6.14343e+01 4.29106e+01 -6.91952e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66320e+03 1.55582e+02 -1.83219e+02 -3.54220e+03 6.16501e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88779e+03 3.69375e+02 -6.51842e+03 9.28435e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.40237e+03 4.54153e-07
Step Time
28600 28.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72027e+01 1.77904e+02 4.55921e+01 3.34084e+01 -6.90247e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66146e+03 1.26220e+02 -1.83219e+02 -3.48483e+03 6.16604e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87442e+03 3.55943e+02 -6.51847e+03 8.94672e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.09805e+03 4.52318e-07
Step Time
28700 28.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90146e+01 1.74412e+02 4.31215e+01 3.53712e+01 -6.82385e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64407e+03 1.65667e+02 -1.83219e+02 -3.52904e+03 6.72979e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85827e+03 3.39879e+02 -6.51839e+03 8.54295e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.17368e+03 4.26308e-07
Step Time
28800 28.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93068e+01 1.91923e+02 3.49316e+01 2.88471e+01 -6.82991e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64802e+03 1.98903e+02 -1.83219e+02 -3.59134e+03 6.13174e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89418e+03 3.75424e+02 -6.51875e+03 9.43640e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.24169e+03 4.38341e-07
Step Time
28900 28.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.71492e+01 1.60776e+02 4.77927e+01 3.12598e+01 -6.80571e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64421e+03 1.92518e+02 -1.83219e+02 -3.55460e+03 6.29148e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87642e+03 3.57934e+02 -6.51849e+03 8.99678e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.97268e+03 4.19289e-07
Step Time
29000 29.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.52452e+01 1.81149e+02 4.18881e+01 3.05084e+01 -6.82981e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64362e+03 1.66772e+02 -1.83219e+02 -3.53934e+03 6.23694e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87508e+03 3.56706e+02 -6.51837e+03 8.96591e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.58970e+03 4.28847e-07
Step Time
29100 29.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58708e+01 1.60031e+02 5.30531e+01 3.94640e+01 -6.84675e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65192e+03 1.43080e+02 -1.83219e+02 -3.51029e+03 6.49743e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87581e+03 3.57080e+02 -6.51873e+03 8.97531e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.20533e+03 4.12065e-07
Step Time
29200 29.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91452e+01 1.90102e+02 4.26662e+01 3.53583e+01 -6.83429e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65002e+03 1.02249e+02 -1.83219e+02 -3.47972e+03 5.85471e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87173e+03 3.53566e+02 -6.51817e+03 8.88698e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.41095e+03 4.53345e-07
Step Time
29300 29.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.49174e+01 1.83136e+02 4.63301e+01 2.99176e+01 -6.78272e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63848e+03 1.33895e+02 -1.83219e+02 -3.51190e+03 6.33218e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86887e+03 3.50417e+02 -6.51845e+03 8.80782e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22422e+03 4.71993e-07
Step Time
29400 29.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51641e+01 1.63477e+02 5.98370e+01 3.85178e+01 -6.91865e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66747e+03 1.24661e+02 -1.83219e+02 -3.48929e+03 5.67671e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87847e+03 3.59988e+02 -6.51849e+03 9.04839e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.43518e+03 3.91539e-07
Step Time
29500 29.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.76758e+01 1.85119e+02 4.80100e+01 3.67187e+01 -6.77402e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64304e+03 1.84437e+02 -1.83219e+02 -3.57761e+03 5.80452e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88064e+03 3.62328e+02 -6.51831e+03 9.10723e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.36862e+03 4.18464e-07
Step Time
29600 29.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.62102e+01 1.79809e+02 5.03432e+01 3.78344e+01 -6.94524e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66810e+03 1.94029e+02 -1.83219e+02 -3.56050e+03 6.07806e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86975e+03 3.51235e+02 -6.51852e+03 8.82839e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.67548e+03 4.55919e-07
Step Time
29700 29.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98702e+01 1.85559e+02 4.44384e+01 3.54680e+01 -6.77077e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64368e+03 1.73581e+02 -1.83219e+02 -3.55861e+03 6.45526e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86881e+03 3.50462e+02 -6.51835e+03 8.80897e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.76908e+03 3.98728e-07
Step Time
29800 29.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.57205e+01 1.66548e+02 5.16015e+01 3.71954e+01 -6.90627e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65674e+03 1.46835e+02 -1.83219e+02 -3.51690e+03 6.22352e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88362e+03 3.65114e+02 -6.51851e+03 9.17724e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.93761e+03 4.34740e-07
Step Time
29900 29.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60392e+01 1.60059e+02 5.27874e+01 4.07551e+01 -6.85093e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65341e+03 1.30726e+02 -1.83219e+02 -3.50297e+03 5.92380e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88684e+03 3.68158e+02 -6.51869e+03 9.25377e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22153e+03 4.16573e-07
Step Time
30000 30.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.53461e+01 2.03160e+02 4.14315e+01 3.05897e+01 -6.84039e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64780e+03 1.37639e+02 -1.83219e+02 -3.51851e+03 6.22868e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86592e+03 3.47777e+02 -6.51814e+03 8.74148e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.65602e+03 4.65482e-07
Step Time
30100 30.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60895e+01 1.72499e+02 5.72770e+01 4.39361e+01 -6.87801e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65499e+03 1.62093e+02 -1.83219e+02 -3.56268e+03 6.04157e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89546e+03 3.76668e+02 -6.51879e+03 9.46766e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03933e+03 4.37778e-07
Step Time
30200 30.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08008e+01 1.76410e+02 4.71505e+01 3.37260e+01 -6.82775e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64980e+03 1.80437e+02 -1.83219e+02 -3.55572e+03 5.87274e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87832e+03 3.60169e+02 -6.51815e+03 9.05294e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.56830e+03 4.33278e-07
Step Time
30300 30.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26277e+01 1.78425e+02 5.27065e+01 3.41312e+01 -6.80666e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64502e+03 1.19008e+02 -1.83219e+02 -3.50644e+03 6.20483e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88253e+03 3.63883e+02 -6.51865e+03 9.14630e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.65623e+03 4.40634e-07
Step Time
30400 30.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.95297e+01 1.89467e+02 5.65054e+01 3.68458e+01 -6.89131e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65750e+03 1.26709e+02 -1.83219e+02 -3.53358e+03 6.36222e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88851e+03 3.70048e+02 -6.51846e+03 9.30125e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.57651e+03 4.24999e-07
Step Time
30500 30.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72961e+01 1.56435e+02 4.58043e+01 3.41579e+01 -6.79539e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63991e+03 1.79880e+02 -1.83219e+02 -3.54699e+03 6.01732e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88317e+03 3.64432e+02 -6.51874e+03 9.16009e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.87388e+03 4.80387e-07
Step Time
30600 30.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.26978e+01 1.93456e+02 4.66616e+01 3.71083e+01 -6.85318e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65512e+03 1.56941e+02 -1.83219e+02 -3.53367e+03 6.05723e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86142e+03 3.43267e+02 -6.51815e+03 8.62811e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.62774e+03 4.63554e-07
Step Time
30700 30.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.07492e+01 1.85386e+02 4.38177e+01 3.51906e+01 -6.82414e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64441e+03 1.56761e+02 -1.83219e+02 -3.53392e+03 6.44432e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86203e+03 3.43614e+02 -6.51842e+03 8.63684e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.77678e+03 4.23720e-07
Step Time
30800 30.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68186e+01 1.66446e+02 4.27803e+01 3.13977e+01 -6.86150e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65100e+03 1.54648e+02 -1.83219e+02 -3.52971e+03 6.47730e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89392e+03 3.75125e+02 -6.51879e+03 9.42888e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.76396e+03 4.35339e-07
Step Time
30900 30.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.76048e+01 1.64686e+02 5.16012e+01 4.27066e+01 -6.88631e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66365e+03 1.48194e+02 -1.83219e+02 -3.51274e+03 6.07334e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88097e+03 3.62536e+02 -6.51844e+03 9.11245e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.99281e+03 4.18397e-07
Step Time
31000 31.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.50646e+01 1.87201e+02 4.72346e+01 3.95049e+01 -6.82790e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64491e+03 1.13874e+02 -1.83219e+02 -3.49069e+03 5.65922e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86617e+03 3.47792e+02 -6.51838e+03 8.74185e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.67933e+03 4.33912e-07
Step Time
31100 31.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.88195e+01 1.80129e+02 5.10240e+01 3.84281e+01 -6.85623e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65787e+03 1.54581e+02 -1.83219e+02 -3.51997e+03 5.88916e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86604e+03 3.47559e+02 -6.51848e+03 8.73600e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.66721e+03 4.45044e-07
Step Time
31200 31.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98524e+01 1.65297e+02 4.15348e+01 3.48118e+01 -6.87305e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65580e+03 1.34688e+02 -1.83219e+02 -3.52749e+03 6.28208e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91438e+03 3.95726e+02 -6.51865e+03 9.94668e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.67907e+03 4.59231e-07
Step Time
31300 31.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94475e+01 1.89836e+02 4.00153e+01 3.28011e+01 -6.77609e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63367e+03 1.80305e+02 -1.83219e+02 -3.57370e+03 6.00020e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87496e+03 3.56650e+02 -6.51831e+03 8.96450e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.01819e+03 4.18952e-07
Step Time
31400 31.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.27492e+01 1.89414e+02 5.38053e+01 4.03566e+01 -6.88116e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66285e+03 1.75858e+02 -1.83219e+02 -3.56202e+03 6.14642e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87133e+03 3.53012e+02 -6.51831e+03 8.87306e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.10855e+03 4.49990e-07
Step Time
31500 31.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.37180e+01 1.67190e+02 4.89711e+01 3.56456e+01 -6.87533e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65543e+03 1.49030e+02 -1.83219e+02 -3.51935e+03 6.33888e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87693e+03 3.58324e+02 -6.51861e+03 9.00657e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.73665e+03 4.61711e-07
Step Time
31600 31.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.01373e+01 1.81577e+02 4.07962e+01 3.12334e+01 -6.80604e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64072e+03 1.40106e+02 -1.83219e+02 -3.52384e+03 6.18295e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87891e+03 3.60529e+02 -6.51838e+03 9.06200e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05392e+03 4.40010e-07
Step Time
31700 31.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.01095e+01 1.83242e+02 4.39171e+01 3.77308e+01 -6.81167e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65014e+03 1.21864e+02 -1.83219e+02 -3.50780e+03 6.22149e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87889e+03 3.60432e+02 -6.51846e+03 9.05957e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.31300e+03 4.42486e-07
Step Time
31800 31.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04265e+01 1.58573e+02 5.31936e+01 3.84158e+01 -6.93641e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66162e+03 1.31449e+02 -1.83219e+02 -3.51198e+03 6.38155e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89789e+03 3.79024e+02 -6.51886e+03 9.52689e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82353e+03 4.29405e-07
Step Time
31900 31.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93361e+01 1.88881e+02 4.46367e+01 3.64026e+01 -6.78045e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63905e+03 1.30006e+02 -1.83219e+02 -3.54491e+03 5.98959e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89480e+03 3.76780e+02 -6.51802e+03 9.47047e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.59258e+03 5.02322e-07
Step Time
32000 32.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.52671e+01 2.05722e+02 4.25638e+01 3.32152e+01 -6.86156e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66191e+03 1.15041e+02 -1.83219e+02 -3.51136e+03 6.60923e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87544e+03 3.56718e+02 -6.51873e+03 8.96621e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51223e+03 3.96138e-07
Step Time
32100 32.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98272e+01 1.71483e+02 5.15897e+01 4.00274e+01 -6.84203e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64680e+03 1.60636e+02 -1.83219e+02 -3.55741e+03 5.80053e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89270e+03 3.74232e+02 -6.51847e+03 9.40642e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.26884e+03 3.77664e-07
Step Time
32200 32.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43220e+01 1.78831e+02 4.47010e+01 3.36706e+01 -6.81681e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64857e+03 1.50883e+02 -1.83219e+02 -3.51267e+03 6.50114e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85386e+03 3.35698e+02 -6.51816e+03 8.43787e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.54702e+03 4.22220e-07
Step Time
32300 32.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90030e+01 1.88640e+02 5.15356e+01 3.41929e+01 -6.79582e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64339e+03 1.81576e+02 -1.83219e+02 -3.57982e+03 5.73928e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88088e+03 3.62170e+02 -6.51871e+03 9.10325e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.86677e+03 4.18885e-07
Step Time
32400 32.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.88029e+01 1.73241e+02 5.85901e+01 3.94078e+01 -6.92951e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66214e+03 1.39841e+02 -1.83219e+02 -3.51619e+03 5.80660e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87053e+03 3.52301e+02 -6.51822e+03 8.85518e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.33697e+03 4.14010e-07
Step Time
32500 32.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.92365e+01 1.69315e+02 5.29686e+01 4.10553e+01 -6.83116e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65198e+03 1.40456e+02 -1.83219e+02 -3.50374e+03 5.89223e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85382e+03 3.35623e+02 -6.51819e+03 8.43598e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.08167e+03 4.22337e-07
Step Time
32600 32.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.83302e+01 1.82148e+02 4.08450e+01 3.04586e+01 -6.81255e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65059e+03 9.95293e+01 -1.83219e+02 -3.47639e+03 5.83002e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87740e+03 3.58881e+02 -6.51852e+03 9.02058e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.13004e+03 4.29782e-07
Step Time
32700 32.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.90697e+01 1.82984e+02 4.22267e+01 3.32156e+01 -6.79450e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63992e+03 2.03162e+02 -1.83219e+02 -3.59082e+03 6.23263e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86777e+03 3.49807e+02 -6.51797e+03 8.79251e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.21860e+03 4.37745e-07
Step Time
32800 32.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.09889e+01 1.77387e+02 5.02436e+01 4.45630e+01 -7.00010e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67562e+03 1.54079e+02 -1.83219e+02 -3.52068e+03 6.04901e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86876e+03 3.50226e+02 -6.51854e+03 8.80304e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.93762e+03 4.35258e-07
Step Time
32900 32.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.34055e+01 1.86738e+02 4.84731e+01 3.27439e+01 -6.79083e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64081e+03 1.55800e+02 -1.83219e+02 -3.53403e+03 6.16142e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85608e+03 3.38059e+02 -6.51802e+03 8.49722e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53882e+03 4.32578e-07
Step Time
33000 33.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.68236e+01 1.75261e+02 4.59387e+01 3.59256e+01 -6.92736e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65808e+03 1.33205e+02 -1.83219e+02 -3.50101e+03 6.53272e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86676e+03 3.48115e+02 -6.51864e+03 8.74997e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.65562e+03 4.24236e-07
Step Time
33100 33.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.03942e+01 1.70575e+02 4.51646e+01 3.68218e+01 -6.81371e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64771e+03 1.77605e+02 -1.83219e+02 -3.55837e+03 6.27730e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88278e+03 3.64673e+02 -6.51810e+03 9.16617e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.40807e+03 4.29750e-07
Step Time
33200 33.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.56213e+01 1.88316e+02 3.81043e+01 3.16681e+01 -6.96028e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66391e+03 1.26806e+02 -1.83219e+02 -3.51125e+03 6.04983e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88433e+03 3.65888e+02 -6.51844e+03 9.19670e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.58987e+03 4.42900e-07
Step Time
33300 33.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37898e+01 1.79990e+02 4.90441e+01 4.15213e+01 -6.74276e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63517e+03 1.30636e+02 -1.83219e+02 -3.53400e+03 6.10536e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88309e+03 3.64734e+02 -6.51836e+03 9.16768e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.34605e+03 3.92994e-07
Step Time
33400 33.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.67479e+01 1.67427e+02 5.18746e+01 3.72025e+01 -7.02306e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67839e+03 1.28503e+02 -1.83219e+02 -3.48577e+03 5.95015e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88314e+03 3.64701e+02 -6.51844e+03 9.16686e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.18465e+03 4.18868e-07
Step Time
33500 33.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.62811e+01 1.93139e+02 3.68863e+01 2.63208e+01 -6.69987e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62736e+03 1.35918e+02 -1.83219e+02 -3.53040e+03 6.24539e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87667e+03 3.58324e+02 -6.51835e+03 9.00658e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.85846e+03 4.32936e-07
Step Time
33600 33.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.00975e+01 1.82441e+02 4.44630e+01 3.55608e+01 -6.95538e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66739e+03 1.30591e+02 -1.83219e+02 -3.51445e+03 6.23848e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88648e+03 3.67965e+02 -6.51852e+03 9.24890e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.55499e+03 4.01617e-07
Step Time
33700 33.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70050e+01 1.62505e+02 4.53848e+01 3.71343e+01 -6.78882e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64268e+03 1.60703e+02 -1.83219e+02 -3.53778e+03 6.08503e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88688e+03 3.68366e+02 -6.51852e+03 9.25899e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.52281e+03 4.18060e-07
Step Time
33800 33.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.45977e+01 1.87940e+02 4.60889e+01 3.55024e+01 -6.84972e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65672e+03 9.22114e+01 -1.83219e+02 -3.49025e+03 6.54639e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88524e+03 3.66998e+02 -6.51824e+03 9.22461e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.68538e+03 4.72918e-07
Step Time
33900 33.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.18536e+01 1.77302e+02 4.62750e+01 3.64466e+01 -6.77667e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64158e+03 8.72069e+01 -1.83219e+02 -3.46828e+03 7.20816e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85869e+03 3.40369e+02 -6.51833e+03 8.55527e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.42492e+03 4.54106e-07
Step Time
34000 34.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.36358e+01 1.69311e+02 5.33582e+01 4.22100e+01 -6.92525e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66361e+03 1.21480e+02 -1.83219e+02 -3.49063e+03 6.56526e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86874e+03 3.50512e+02 -6.51823e+03 8.81022e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82422e+03 4.32317e-07
Step Time
34100 34.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.78333e+01 1.65100e+02 5.40156e+01 4.40951e+01 -6.84939e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65464e+03 1.50136e+02 -1.83219e+02 -3.53570e+03 6.04894e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88873e+03 3.69970e+02 -6.51876e+03 9.29930e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.73575e+03 4.32594e-07
Step Time
34200 34.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.52036e+01 1.90097e+02 4.45662e+01 3.06731e+01 -6.86259e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65175e+03 1.41807e+02 -1.83219e+02 -3.51213e+03 6.32316e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86839e+03 3.49814e+02 -6.51857e+03 8.79267e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10826e+03 3.97488e-07
Step Time
34300 34.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79181e+01 1.86161e+02 5.17245e+01 3.90095e+01 -6.85615e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65341e+03 1.41708e+02 -1.83219e+02 -3.51954e+03 6.65972e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85991e+03 3.41363e+02 -6.51855e+03 8.58027e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.59134e+03 4.02388e-07
Step Time
34400 34.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.06434e+01 1.71300e+02 4.51841e+01 3.58743e+01 -6.87983e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65739e+03 1.63132e+02 -1.83219e+02 -3.53238e+03 6.46136e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87912e+03 3.60744e+02 -6.51838e+03 9.06740e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79308e+03 4.46419e-07
Step Time
34500 34.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.26124e+01 1.85889e+02 4.73957e+01 4.20091e+01 -6.86299e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65366e+03 2.31504e+02 -1.83219e+02 -3.61644e+03 5.93088e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87146e+03 3.53005e+02 -6.51846e+03 8.87288e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.38509e+03 4.04311e-07
Step Time
34600 34.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.39335e+01 1.69604e+02 4.52657e+01 3.50068e+01 -6.80811e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64421e+03 1.33125e+02 -1.83219e+02 -3.50070e+03 6.33293e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86467e+03 3.46189e+02 -6.51848e+03 8.70155e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.73582e+03 4.36035e-07
Step Time
34700 34.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.32517e+01 1.71146e+02 4.81414e+01 3.83971e+01 -6.89691e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65655e+03 1.22266e+02 -1.83219e+02 -3.51262e+03 6.00298e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89605e+03 3.77575e+02 -6.51847e+03 9.49047e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.87747e+03 4.63661e-07
Step Time
34800 34.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.31978e+01 1.71819e+02 4.86384e+01 3.93169e+01 -6.78945e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64238e+03 1.37315e+02 -1.83219e+02 -3.53278e+03 6.63619e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87852e+03 3.60064e+02 -6.51846e+03 9.05030e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.06322e+03 4.53982e-07
Step Time
34900 34.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.71630e+01 1.83908e+02 4.85143e+01 3.57666e+01 -6.86492e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65257e+03 1.06531e+02 -1.83219e+02 -3.50965e+03 6.83234e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88209e+03 3.63438e+02 -6.51866e+03 9.13512e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22765e+03 4.13686e-07
Step Time
35000 35.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73903e+01 1.74824e+02 4.47103e+01 3.25913e+01 -6.83069e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64951e+03 1.38289e+02 -1.83219e+02 -3.53649e+03 6.13115e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90693e+03 3.88414e+02 -6.51852e+03 9.76291e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.20509e+03 4.10591e-07
Step Time
35100 35.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98118e+01 1.76717e+02 4.83850e+01 3.85316e+01 -6.82993e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64629e+03 1.48385e+02 -1.83219e+02 -3.55732e+03 6.91314e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89270e+03 3.74121e+02 -6.51858e+03 9.40363e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55784e+03 4.29848e-07
Step Time
35200 35.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.16920e+01 1.79648e+02 4.65902e+01 3.62409e+01 -6.87547e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65442e+03 1.35456e+02 -1.83219e+02 -3.52052e+03 6.50851e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88033e+03 3.61839e+02 -6.51849e+03 9.09493e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.30408e+03 4.43933e-07
Step Time
35300 35.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05978e+01 1.46297e+02 5.18260e+01 4.40850e+01 -6.90521e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66366e+03 1.43638e+02 -1.83219e+02 -3.49755e+03 6.71322e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87776e+03 3.59106e+02 -6.51865e+03 9.02624e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91065e+03 4.31877e-07
Step Time
35400 35.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.44567e+01 1.96771e+02 4.35758e+01 3.56372e+01 -6.87263e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65182e+03 1.41564e+02 -1.83219e+02 -3.54956e+03 6.46117e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88485e+03 3.66425e+02 -6.51842e+03 9.21019e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.31084e+03 3.91557e-07
Step Time
35500 35.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.12206e+01 1.43639e+02 5.86852e+01 4.20556e+01 -6.88219e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65565e+03 1.55766e+02 -1.83219e+02 -3.51999e+03 6.36109e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88076e+03 3.62048e+02 -6.51871e+03 9.10019e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.16623e+03 4.55161e-07
Step Time
35600 35.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.22116e+01 1.68956e+02 5.43438e+01 4.08439e+01 -6.83119e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64781e+03 1.53789e+02 -1.83219e+02 -3.54055e+03 6.59855e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87229e+03 3.53828e+02 -6.51846e+03 8.89358e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53242e+03 4.07402e-07
Step Time
35700 35.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.10981e+01 2.00153e+02 4.38714e+01 3.14677e+01 -6.85374e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65065e+03 1.43674e+02 -1.83219e+02 -3.55347e+03 6.48315e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88909e+03 3.70496e+02 -6.51859e+03 9.31252e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.01983e+03 4.15455e-07
Step Time
35800 35.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26799e+01 1.48786e+02 5.43069e+01 3.98502e+01 -6.85539e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65040e+03 1.20378e+02 -1.83219e+02 -3.47992e+03 6.31540e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88124e+03 3.62562e+02 -6.51868e+03 9.11309e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56158e+03 4.14572e-07
Step Time
35900 35.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.23336e+01 1.86290e+02 4.82504e+01 3.70829e+01 -6.90874e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65603e+03 1.10896e+02 -1.83219e+02 -3.50069e+03 5.86556e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88333e+03 3.64508e+02 -6.51883e+03 9.16202e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.61550e+03 4.17503e-07
Step Time
36000 36.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.38616e+01 1.85833e+02 4.63345e+01 3.29318e+01 -6.72480e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63425e+03 1.46764e+02 -1.83219e+02 -3.54091e+03 6.18459e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87753e+03 3.59405e+02 -6.51813e+03 9.03375e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.92773e+03 4.59691e-07
Step Time
36100 36.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.63021e+01 1.56686e+02 4.74425e+01 3.76564e+01 -6.93289e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66017e+03 2.10216e+02 -1.83219e+02 -3.56678e+03 6.24540e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87634e+03 3.57599e+02 -6.51874e+03 8.98836e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-6.28623e+02 4.81866e-07
Step Time
36200 36.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.30061e+01 1.88844e+02 4.12286e+01 3.31323e+01 -6.74013e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63470e+03 2.16156e+02 -1.83219e+02 -3.62203e+03 6.50938e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88922e+03 3.70538e+02 -6.51869e+03 9.31358e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04940e+03 4.53998e-07
Step Time
36300 36.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.90223e+01 1.61354e+02 4.58392e+01 3.12218e+01 -6.89237e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65619e+03 1.86738e+02 -1.83219e+02 -3.55316e+03 6.55557e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87973e+03 3.61137e+02 -6.51860e+03 9.07729e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-7.78109e+02 4.35388e-07
Step Time
36400 36.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26376e+01 1.61316e+02 4.50269e+01 3.10265e+01 -6.74684e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63239e+03 1.29344e+02 -1.83219e+02 -3.52040e+03 6.27849e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90061e+03 3.81845e+02 -6.51877e+03 9.59779e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.29077e+03 4.06554e-07
Step Time
36500 36.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.84304e+01 1.95946e+02 3.42959e+01 2.38286e+01 -6.83691e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64878e+03 1.24379e+02 -1.83219e+02 -3.50613e+03 6.61035e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87198e+03 3.53581e+02 -6.51840e+03 8.88735e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.92569e+03 4.51897e-07
Step Time
36600 36.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.11377e+01 1.82139e+02 4.13525e+01 2.75357e+01 -6.62932e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.61712e+03 1.33093e+02 -1.83219e+02 -3.53244e+03 6.58764e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87827e+03 3.59932e+02 -6.51833e+03 9.04700e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.67348e+03 3.80250e-07
Step Time
36700 36.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.58555e+01 1.72539e+02 4.55887e+01 3.54576e+01 -6.89686e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65810e+03 1.73931e+02 -1.83219e+02 -3.53740e+03 6.14863e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87076e+03 3.52046e+02 -6.51871e+03 8.84878e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.22225e+03 4.54587e-07
Step Time
36800 36.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.13192e+01 1.90411e+02 4.78331e+01 3.83960e+01 -6.81652e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65249e+03 1.82603e+02 -1.83219e+02 -3.56333e+03 6.23521e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87293e+03 3.54435e+02 -6.51850e+03 8.90884e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.35259e+03 4.26159e-07
Step Time
36900 36.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96896e+01 1.91438e+02 4.01278e+01 2.87798e+01 -6.77384e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63723e+03 1.48975e+02 -1.83219e+02 -3.54207e+03 6.10196e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87926e+03 3.60630e+02 -6.51863e+03 9.06455e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63797e+03 4.77354e-07
Step Time
37000 37.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00424e+01 1.56885e+02 4.95504e+01 3.73727e+01 -6.90048e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66298e+03 1.59052e+02 -1.83219e+02 -3.52525e+03 6.33164e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89213e+03 3.73190e+02 -6.51894e+03 9.38025e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.41852e+03 4.00597e-07
Step Time
37100 37.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70916e+01 1.86386e+02 5.05086e+01 3.89111e+01 -6.79291e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64392e+03 1.39821e+02 -1.83219e+02 -3.54005e+03 5.88084e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88245e+03 3.64227e+02 -6.51823e+03 9.15495e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.49860e+03 4.32855e-07
Step Time
37200 37.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.89061e+01 1.56648e+02 4.85642e+01 4.15485e+01 -6.91925e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65978e+03 1.28092e+02 -1.83219e+02 -3.50308e+03 5.91989e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90004e+03 3.81146e+02 -6.51889e+03 9.58022e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.99311e+03 4.43393e-07
Step Time
37300 37.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.32897e+01 1.77083e+02 3.98013e+01 3.16404e+01 -6.74819e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63565e+03 1.22207e+02 -1.83219e+02 -3.50281e+03 6.22930e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88211e+03 3.63487e+02 -6.51862e+03 9.13636e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.33776e+03 4.07281e-07
Step Time
37400 37.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.11896e+01 1.78126e+02 5.55137e+01 3.76387e+01 -6.82862e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64434e+03 1.49953e+02 -1.83219e+02 -3.53837e+03 6.47184e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86561e+03 3.47072e+02 -6.51854e+03 8.72376e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.26436e+03 4.63174e-07
Step Time
37500 37.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79890e+01 1.65174e+02 4.75893e+01 2.98473e+01 -6.79419e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64291e+03 1.20928e+02 -1.83219e+02 -3.49902e+03 6.00979e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89032e+03 3.71775e+02 -6.51855e+03 9.34467e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.78861e+03 4.04607e-07
Step Time
37600 37.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60037e+01 1.82503e+02 4.81205e+01 3.54129e+01 -6.89697e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65959e+03 1.90890e+02 -1.83219e+02 -3.57384e+03 5.89115e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89171e+03 3.73123e+02 -6.51859e+03 9.37855e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.21574e+03 4.25778e-07
Step Time
37700 37.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.09872e+01 1.84510e+02 4.18302e+01 3.12736e+01 -6.82126e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64277e+03 1.77088e+02 -1.83219e+02 -3.57509e+03 5.97150e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89250e+03 3.73970e+02 -6.51853e+03 9.39985e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.87146e+03 4.15930e-07
Step Time
37800 37.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58096e+01 1.59785e+02 4.98304e+01 4.08251e+01 -6.87631e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65541e+03 1.24635e+02 -1.83219e+02 -3.49673e+03 5.98843e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89146e+03 3.72690e+02 -6.51877e+03 9.36767e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.93916e+03 4.20128e-07
Step Time
37900 37.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.27806e+01 1.90155e+02 4.85311e+01 3.51035e+01 -6.90298e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66365e+03 9.08088e+01 -1.83219e+02 -3.45575e+03 6.12752e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86086e+03 3.42703e+02 -6.51816e+03 8.61393e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.46228e+03 4.63737e-07
Step Time
38000 38.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04649e+01 1.56937e+02 5.05165e+01 3.48299e+01 -6.80914e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64344e+03 2.01526e+02 -1.83219e+02 -3.60379e+03 5.97545e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91322e+03 3.94151e+02 -6.51907e+03 9.90711e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.08704e+03 4.19440e-07
Step Time
38100 38.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91965e+01 2.00715e+02 5.08550e+01 3.97467e+01 -6.88928e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65682e+03 1.63454e+02 -1.83219e+02 -3.56584e+03 6.20919e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87671e+03 3.58513e+02 -6.51820e+03 9.01133e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.90017e+03 4.45408e-07
Step Time
38200 38.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.22753e+01 1.68236e+02 4.52099e+01 2.96185e+01 -6.79752e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64414e+03 1.34505e+02 -1.83219e+02 -3.48801e+03 6.33704e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85895e+03 3.40121e+02 -6.51883e+03 8.54905e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.24088e+03 4.25066e-07
Step Time
38300 38.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.34392e+01 1.77651e+02 4.82877e+01 3.55088e+01 -6.82794e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64584e+03 1.56531e+02 -1.83219e+02 -3.53225e+03 5.91565e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87756e+03 3.59294e+02 -6.51827e+03 9.03095e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04510e+03 4.17992e-07
Step Time
38400 38.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94556e+01 1.63798e+02 5.48288e+01 4.01274e+01 -6.85564e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64975e+03 1.58585e+02 -1.83219e+02 -3.57605e+03 5.93792e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91970e+03 4.00687e+02 -6.51901e+03 1.00714e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.15350e+03 4.28962e-07
Step Time
38500 38.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73868e+01 1.79965e+02 4.46757e+01 3.34148e+01 -6.77722e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64036e+03 1.68799e+02 -1.83219e+02 -3.54709e+03 6.10149e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87219e+03 3.53926e+02 -6.51826e+03 8.89604e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.65485e+03 4.80489e-07
Step Time
38600 38.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70474e+01 1.63639e+02 5.64127e+01 4.51152e+01 -6.91332e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66034e+03 1.08552e+02 -1.83219e+02 -3.49901e+03 6.07339e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89799e+03 3.79265e+02 -6.51872e+03 9.53295e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.93865e+03 4.16014e-07
Step Time
38700 38.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.71412e+01 1.89255e+02 4.13058e+01 3.27584e+01 -6.84847e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65047e+03 1.16531e+02 -1.83219e+02 -3.51723e+03 6.30251e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89775e+03 3.79271e+02 -6.51848e+03 9.53308e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.18804e+03 4.27810e-07
Step Time
38800 38.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.39078e+01 1.61864e+02 4.77544e+01 3.84891e+01 -6.79213e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64098e+03 9.93096e+01 -1.83219e+02 -3.47974e+03 6.42542e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88516e+03 3.66889e+02 -6.51827e+03 9.22186e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.43094e+03 4.37858e-07
Step Time
38900 38.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35997e+01 1.97611e+02 3.79204e+01 2.87187e+01 -6.88848e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65555e+03 1.61286e+02 -1.83219e+02 -3.56668e+03 5.94312e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90377e+03 3.85391e+02 -6.51838e+03 9.68690e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.94512e+03 4.63722e-07
Step Time
39000 39.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.17264e+01 2.02590e+02 4.12068e+01 2.77316e+01 -6.69467e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63022e+03 1.53586e+02 -1.83219e+02 -3.56196e+03 6.20757e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88318e+03 3.64802e+02 -6.51838e+03 9.16940e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.91510e+03 4.30209e-07
Step Time
39100 39.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.31553e+01 1.69930e+02 4.92435e+01 3.78245e+01 -6.91614e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65844e+03 9.54821e+01 -1.83219e+02 -3.48212e+03 5.82708e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89680e+03 3.78405e+02 -6.51839e+03 9.51132e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.66170e+03 4.60733e-07
Step Time
39200 39.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.57962e+01 1.79491e+02 5.10154e+01 3.64109e+01 -6.85601e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65455e+03 1.34677e+02 -1.83219e+02 -3.49908e+03 6.37378e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86258e+03 3.43834e+02 -6.51875e+03 8.64237e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.52640e+03 4.05703e-07
Step Time
39300 39.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.49030e+01 2.07582e+02 4.42469e+01 3.36904e+01 -6.84905e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65686e+03 1.47286e+02 -1.83219e+02 -3.53483e+03 6.14908e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86256e+03 3.44642e+02 -6.51791e+03 8.66268e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.02732e+03 4.47523e-07
Step Time
39400 39.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.47429e+01 1.67408e+02 4.27786e+01 3.21060e+01 -6.78226e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63785e+03 1.33014e+02 -1.83219e+02 -3.52970e+03 5.95542e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90795e+03 3.89212e+02 -6.51874e+03 9.78296e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.45635e+03 4.25082e-07
Step Time
39500 39.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.50627e+01 1.78259e+02 5.45789e+01 4.19366e+01 -6.90975e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66470e+03 1.24211e+02 -1.83219e+02 -3.51594e+03 6.05408e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88619e+03 3.67774e+02 -6.51841e+03 9.24411e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.44166e+03 4.40698e-07
Step Time
39600 39.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64929e+01 1.80704e+02 3.83016e+01 2.44972e+01 -6.71258e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63049e+03 1.25696e+02 -1.83219e+02 -3.49809e+03 6.25174e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87030e+03 3.51635e+02 -6.51867e+03 8.83846e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.79128e+03 4.60090e-07
Step Time
39700 39.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85107e+01 2.06008e+02 4.68698e+01 3.44177e+01 -6.85724e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65185e+03 1.31593e+02 -1.83219e+02 -3.54228e+03 6.12715e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88553e+03 3.67126e+02 -6.51841e+03 9.22783e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.86891e+03 4.11996e-07
Step Time
39800 39.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.13255e+01 1.62962e+02 5.03547e+01 3.90724e+01 -6.85313e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65475e+03 1.17652e+02 -1.83219e+02 -3.45767e+03 6.55115e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.84562e+03 3.27148e+02 -6.51847e+03 8.22296e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.62485e+03 4.36132e-07
Step Time
39900 39.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.78352e+01 1.79414e+02 5.00614e+01 3.67584e+01 -6.86439e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65083e+03 1.61205e+02 -1.83219e+02 -3.53817e+03 6.57155e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86810e+03 3.49615e+02 -6.51848e+03 8.78768e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.47358e+03 4.66812e-07
Step Time
40000 40.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87201e+01 1.77815e+02 4.55860e+01 3.45500e+01 -6.78697e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64370e+03 1.14665e+02 -1.83219e+02 -3.49511e+03 6.02712e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87721e+03 3.58730e+02 -6.51848e+03 9.01679e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.79837e+03 4.43600e-07
Step Time
40100 40.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87772e+01 1.86065e+02 3.74142e+01 2.86755e+01 -6.84068e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64683e+03 1.22692e+02 -1.83219e+02 -3.51527e+03 5.99918e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89855e+03 3.79829e+02 -6.51872e+03 9.54711e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.86260e+03 4.26803e-07
Step Time
40200 40.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86949e+01 1.79088e+02 5.02841e+01 3.56007e+01 -6.88917e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65670e+03 1.47601e+02 -1.83219e+02 -3.54251e+03 6.00711e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89798e+03 3.79444e+02 -6.51853e+03 9.53742e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55259e+03 4.12287e-07
Step Time
40300 40.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.39781e+01 1.61452e+02 4.64994e+01 3.38762e+01 -6.85729e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65597e+03 1.60547e+02 -1.83219e+02 -3.53513e+03 6.59934e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88883e+03 3.70337e+02 -6.51849e+03 9.30852e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.24251e+03 4.69493e-07
Step Time
40400 40.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.74777e+01 1.88196e+02 5.00466e+01 3.89251e+01 -6.80256e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64148e+03 1.84603e+02 -1.83219e+02 -3.59550e+03 6.28226e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88492e+03 3.66453e+02 -6.51847e+03 9.21091e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51805e+03 4.87379e-07
Step Time
40500 40.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.62698e+01 1.97601e+02 4.66052e+01 3.39023e+01 -6.82888e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64714e+03 1.69296e+02 -1.83219e+02 -3.58251e+03 5.81422e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88788e+03 3.69480e+02 -6.51840e+03 9.28698e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.85679e+03 4.42805e-07
Step Time
40600 40.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.84127e+01 1.50479e+02 6.21614e+01 4.76914e+01 -6.95052e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67327e+03 1.31444e+02 -1.83219e+02 -3.48970e+03 6.01887e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88276e+03 3.63935e+02 -6.51883e+03 9.14762e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.92754e+03 4.13465e-07
Step Time
40700 40.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.41310e+01 2.04531e+02 3.64931e+01 2.26389e+01 -6.80564e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64245e+03 1.23675e+02 -1.83219e+02 -3.50945e+03 6.01397e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87032e+03 3.52116e+02 -6.51821e+03 8.85053e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.29409e+03 4.54541e-07
Step Time
40800 40.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.48413e+01 1.74143e+02 5.35529e+01 3.91105e+01 -6.90097e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65862e+03 1.79268e+02 -1.83219e+02 -3.57305e+03 5.97371e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90114e+03 3.82362e+02 -6.51878e+03 9.61077e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.17118e+03 4.52723e-07
Step Time
40900 40.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.03151e+01 1.75283e+02 5.74707e+01 4.22365e+01 -6.89975e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65922e+03 1.26739e+02 -1.83219e+02 -3.50448e+03 6.38765e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86790e+03 3.49448e+02 -6.51845e+03 8.78347e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.45374e+03 4.56135e-07
Step Time
41000 41.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.40757e+01 1.63464e+02 5.52252e+01 3.55310e+01 -6.82201e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64346e+03 1.37826e+02 -1.83219e+02 -3.51865e+03 6.50877e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88094e+03 3.62315e+02 -6.51863e+03 9.10688e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.40878e+03 4.77369e-07
Step Time
41100 41.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86855e+01 1.85645e+02 4.28660e+01 3.23802e+01 -6.83635e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65363e+03 1.82892e+02 -1.83219e+02 -3.58300e+03 6.16772e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90253e+03 3.83767e+02 -6.51877e+03 9.64610e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.01156e+03 3.99364e-07
Step Time
41200 41.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.51323e+01 1.70249e+02 5.29084e+01 4.06836e+01 -6.89384e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65756e+03 1.42505e+02 -1.83219e+02 -3.51416e+03 5.91006e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88125e+03 3.62684e+02 -6.51857e+03 9.11617e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.80921e+03 4.04119e-07
Step Time
41300 41.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43140e+01 1.59042e+02 4.74840e+01 4.05535e+01 -6.88523e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65502e+03 1.41067e+02 -1.83219e+02 -3.49383e+03 5.98052e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86670e+03 3.47842e+02 -6.51886e+03 8.74311e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.43961e+03 4.23637e-07
Step Time
41400 41.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04412e+01 1.87485e+02 5.50751e+01 4.92147e+01 -6.94499e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66940e+03 1.45368e+02 -1.83219e+02 -3.51052e+03 6.12663e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85123e+03 3.32877e+02 -6.51836e+03 8.36695e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55192e+03 4.67718e-07
Step Time
41500 41.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.02800e+01 1.65121e+02 4.49601e+01 3.59360e+01 -6.85779e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65198e+03 1.65342e+02 -1.83219e+02 -3.55030e+03 6.12229e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89949e+03 3.80984e+02 -6.51850e+03 9.57615e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.71823e+03 3.96121e-07
Step Time
41600 41.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.53709e+01 1.87421e+02 4.61586e+01 3.30175e+01 -6.81973e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65217e+03 1.33511e+02 -1.83219e+02 -3.51517e+03 6.20132e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87988e+03 3.61158e+02 -6.51873e+03 9.07780e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.37730e+03 4.71425e-07
Step Time
41700 41.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.82828e+01 1.64928e+02 4.70302e+01 3.79656e+01 -6.92586e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66163e+03 1.19515e+02 -1.83219e+02 -3.49011e+03 6.00944e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88407e+03 3.65525e+02 -6.51855e+03 9.18757e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.60941e+03 4.21920e-07
Step Time
41800 41.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.71708e+01 1.53308e+02 6.13431e+01 3.81119e+01 -6.86038e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65115e+03 1.88900e+02 -1.83219e+02 -3.56408e+03 6.48617e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88161e+03 3.62909e+02 -6.51870e+03 9.12182e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.15603e+03 4.27431e-07
Step Time
41900 41.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.25923e+01 1.93840e+02 4.50964e+01 3.34123e+01 -6.84680e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65204e+03 1.32001e+02 -1.83219e+02 -3.52414e+03 6.31438e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87616e+03 3.57864e+02 -6.51829e+03 8.99501e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.59310e+03 4.58601e-07
Step Time
42000 42.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.40615e+01 1.61066e+02 4.78185e+01 3.30844e+01 -6.80435e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64237e+03 1.45404e+02 -1.83219e+02 -3.52833e+03 6.46503e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89464e+03 3.75708e+02 -6.51893e+03 9.44354e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.77684e+03 4.46656e-07
Step Time
42100 42.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68796e+01 1.93102e+02 3.99109e+01 3.13872e+01 -6.79734e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64277e+03 1.11044e+02 -1.83219e+02 -3.49339e+03 6.12359e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87261e+03 3.54585e+02 -6.51803e+03 8.91259e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05343e+03 4.28139e-07
Step Time
42200 42.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59540e+01 1.75531e+02 4.42215e+01 3.17640e+01 -6.83865e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64607e+03 8.28461e+01 -1.83219e+02 -3.48031e+03 6.02824e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90584e+03 3.86966e+02 -6.51887e+03 9.72650e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.84808e+03 4.36697e-07
Step Time
42300 42.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.76697e+01 1.71921e+02 4.35394e+01 3.30025e+01 -6.79674e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64037e+03 1.10515e+02 -1.83219e+02 -3.46995e+03 5.99489e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86374e+03 3.45233e+02 -6.51850e+03 8.67754e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.11729e+03 3.84618e-07
Step Time
42400 42.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.75746e+01 1.68600e+02 4.92401e+01 3.98423e+01 -6.92099e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65848e+03 1.33274e+02 -1.83219e+02 -3.52493e+03 5.92542e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90576e+03 3.87060e+02 -6.51870e+03 9.72886e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89052e+03 4.45898e-07
Step Time
42500 42.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.47395e+01 1.87196e+02 3.78688e+01 2.82453e+01 -6.80043e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64225e+03 1.15179e+02 -1.83219e+02 -3.50460e+03 6.16617e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89198e+03 3.73133e+02 -6.51885e+03 9.37880e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.88229e+03 4.38164e-07
Step Time
42600 42.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.52956e+01 1.90152e+02 4.82294e+01 3.74171e+01 -6.92201e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66056e+03 1.55321e+02 -1.83219e+02 -3.55251e+03 7.13962e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87540e+03 3.57249e+02 -6.51815e+03 8.97956e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.25248e+03 4.32496e-07
Step Time
42700 42.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.71894e+01 1.47316e+02 4.18350e+01 3.55393e+01 -6.80136e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64355e+03 1.78400e+02 -1.83219e+02 -3.53637e+03 6.38728e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88579e+03 3.66948e+02 -6.51884e+03 9.22336e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.52617e+03 4.27233e-07
Step Time
42800 42.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.61427e+01 1.66926e+02 5.35870e+01 4.13042e+01 -7.01739e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67844e+03 1.34802e+02 -1.83219e+02 -3.49871e+03 6.32715e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88135e+03 3.62701e+02 -6.51865e+03 9.11660e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.19671e+03 4.81296e-07
Step Time
42900 42.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.61074e+01 1.81438e+02 3.97419e+01 2.97808e+01 -6.70624e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62943e+03 1.21913e+02 -1.83219e+02 -3.49654e+03 6.23971e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86451e+03 3.45971e+02 -6.51854e+03 8.69609e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.23566e+03 4.06449e-07
Step Time
43000 43.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35547e+01 1.63690e+02 4.60048e+01 3.46247e+01 -6.94690e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66537e+03 9.66756e+01 -1.83219e+02 -3.45230e+03 6.14776e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88181e+03 3.62954e+02 -6.51886e+03 9.12294e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.73666e+03 4.49504e-07
Step Time
43100 43.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55926e+01 1.95350e+02 5.68984e+01 4.52370e+01 -6.83313e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65298e+03 1.30568e+02 -1.83219e+02 -3.53883e+03 6.26469e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87556e+03 3.56996e+02 -6.51857e+03 8.97321e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.64899e+03 4.47602e-07
Step Time
43200 43.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85916e+01 1.55317e+02 5.02947e+01 4.36911e+01 -6.89752e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65913e+03 1.17402e+02 -1.83219e+02 -3.47779e+03 6.17340e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88001e+03 3.61339e+02 -6.51867e+03 9.08235e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.18248e+03 4.43234e-07
Step Time
43300 43.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87397e+01 1.64507e+02 4.00106e+01 3.19264e+01 -6.84436e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65061e+03 1.75906e+02 -1.83219e+02 -3.54044e+03 6.47654e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88526e+03 3.66732e+02 -6.51852e+03 9.21791e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53200e+03 4.68832e-07
Step Time
43400 43.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82642e+01 1.66895e+02 5.85010e+01 4.72438e+01 -6.93581e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66723e+03 1.51348e+02 -1.83219e+02 -3.54794e+03 6.30586e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90002e+03 3.81029e+02 -6.51899e+03 9.57728e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.78081e+03 4.30880e-07
Step Time
43500 43.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.44140e+01 1.89867e+02 3.48725e+01 2.56191e+01 -6.77207e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63811e+03 1.49570e+02 -1.83219e+02 -3.54821e+03 6.16888e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90028e+03 3.81515e+02 -6.51876e+03 9.58948e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.00498e+03 4.20413e-07
Step Time
43600 43.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.34488e+01 1.70262e+02 4.42786e+01 3.74600e+01 -6.90082e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65831e+03 1.76191e+02 -1.83219e+02 -3.53467e+03 5.89979e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87247e+03 3.53961e+02 -6.51851e+03 8.89690e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.62082e+03 4.92644e-07
Step Time
43700 43.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.54328e+01 1.68319e+02 4.73396e+01 3.93926e+01 -6.76239e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63466e+03 2.22568e+02 -1.83219e+02 -3.61626e+03 5.84476e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88940e+03 3.70678e+02 -6.51872e+03 9.31711e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.86848e+03 4.09817e-07
Step Time
43800 43.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.46566e+01 1.93415e+02 4.00887e+01 3.10566e+01 -6.82367e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65520e+03 1.79816e+02 -1.83219e+02 -3.54465e+03 6.19999e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85887e+03 3.40494e+02 -6.51837e+03 8.55842e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.31290e+03 4.63722e-07
Step Time
43900 43.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.88032e+01 1.74710e+02 5.08000e+01 3.51142e+01 -6.79470e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64256e+03 2.03283e+02 -1.83219e+02 -3.59484e+03 6.18900e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88282e+03 3.64134e+02 -6.51869e+03 9.15262e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.48667e+03 4.47161e-07
Step Time
44000 44.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.26551e+01 1.69221e+02 4.69626e+01 3.15716e+01 -6.81301e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64260e+03 1.99019e+02 -1.83219e+02 -3.57647e+03 6.25654e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87711e+03 3.58654e+02 -6.51845e+03 9.01487e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.07772e+03 4.53500e-07
Step Time
44100 44.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.56196e+01 1.88807e+02 3.83191e+01 2.92610e+01 -6.77533e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64087e+03 1.61119e+02 -1.83219e+02 -3.55290e+03 6.13431e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88929e+03 3.70777e+02 -6.51851e+03 9.31958e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.39780e+03 4.21602e-07
Step Time
44200 44.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81517e+01 1.77134e+02 4.71619e+01 4.19203e+01 -6.84821e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64949e+03 1.22918e+02 -1.83219e+02 -3.52967e+03 5.35320e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90841e+03 3.89528e+02 -6.51888e+03 9.79091e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53388e+03 4.26572e-07
Step Time
44300 44.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.88019e+01 1.60477e+02 3.96129e+01 3.15218e+01 -6.83192e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64581e+03 1.87376e+02 -1.83219e+02 -3.54815e+03 5.63275e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88990e+03 3.71387e+02 -6.51851e+03 9.33492e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.94515e+03 4.23088e-07
Step Time
44400 44.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65077e+01 2.06386e+02 4.67022e+01 3.35257e+01 -6.80838e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64703e+03 1.65291e+02 -1.83219e+02 -3.55450e+03 5.61973e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86695e+03 3.48646e+02 -6.51830e+03 8.76333e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.29478e+03 4.30896e-07
Step Time
44500 44.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.31474e+01 1.83083e+02 5.67286e+01 4.43749e+01 -6.88825e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65586e+03 1.31739e+02 -1.83219e+02 -3.52099e+03 5.77775e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87010e+03 3.51785e+02 -6.51832e+03 8.84222e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.56076e+03 4.44822e-07
Step Time
44600 44.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.48314e+01 1.77040e+02 3.78199e+01 2.39606e+01 -6.69130e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62480e+03 1.44969e+02 -1.83219e+02 -3.52358e+03 5.72835e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88239e+03 3.63669e+02 -6.51873e+03 9.14091e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.45891e+03 4.15726e-07
Step Time
44700 44.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.06995e+01 1.88300e+02 3.74003e+01 3.10888e+01 -6.83348e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64736e+03 1.62776e+02 -1.83219e+02 -3.55589e+03 6.46099e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88843e+03 3.69811e+02 -6.51862e+03 9.29531e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.36834e+03 4.90047e-07
Step Time
44800 44.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.47533e+01 1.74881e+02 5.76469e+01 4.32660e+01 -6.85273e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65401e+03 1.88322e+02 -1.83219e+02 -3.57385e+03 6.15497e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87751e+03 3.59100e+02 -6.51841e+03 9.02608e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04986e+03 4.40650e-07
Step Time
44900 44.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.39588e+01 1.69078e+02 4.06756e+01 3.22700e+01 -6.88139e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65256e+03 1.33723e+02 -1.83219e+02 -3.49814e+03 6.10097e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88008e+03 3.61298e+02 -6.51879e+03 9.08134e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.72375e+03 3.99999e-07
Step Time
45000 45.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05074e+01 1.80755e+02 4.61716e+01 3.54689e+01 -6.80703e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65019e+03 1.36211e+02 -1.83219e+02 -3.52134e+03 5.95674e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88288e+03 3.64485e+02 -6.51839e+03 9.16144e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.33040e+03 4.38534e-07
Step Time
45100 45.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.62309e+01 1.88510e+02 3.61979e+01 3.12795e+01 -6.77553e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63760e+03 1.77728e+02 -1.83219e+02 -3.55867e+03 5.69148e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86940e+03 3.51047e+02 -6.51835e+03 8.82368e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.27055e+03 4.39882e-07
Step Time
45200 45.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.76100e+01 1.57122e+02 5.17982e+01 4.05663e+01 -6.89354e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65691e+03 1.09653e+02 -1.83219e+02 -3.46847e+03 6.26878e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87606e+03 3.57376e+02 -6.51868e+03 8.98274e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.73061e+03 4.02213e-07
Step Time
45300 45.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94112e+01 1.86556e+02 3.55639e+01 2.86614e+01 -6.77643e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63812e+03 1.49253e+02 -1.83219e+02 -3.52969e+03 6.21626e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87619e+03 3.57935e+02 -6.51826e+03 8.99680e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.66746e+03 4.09008e-07
Step Time
45400 45.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.11734e+01 1.91745e+02 4.49753e+01 3.33383e+01 -6.83326e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64809e+03 2.38599e+02 -1.83219e+02 -3.63516e+03 6.21326e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88134e+03 3.62545e+02 -6.51879e+03 9.11267e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.09663e+03 4.58155e-07
Step Time
45500 45.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.89531e+01 1.83560e+02 6.11017e+01 4.08365e+01 -6.93029e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66508e+03 2.10715e+02 -1.83219e+02 -3.59513e+03 6.34415e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87174e+03 3.53321e+02 -6.51842e+03 8.88083e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.98054e+03 4.49707e-07
Step Time
45600 45.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.26046e+01 1.77003e+02 4.30860e+01 3.07851e+01 -6.78591e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64245e+03 1.85391e+02 -1.83219e+02 -3.56325e+03 6.38383e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87300e+03 3.54395e+02 -6.51860e+03 8.90782e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.40074e+03 4.32708e-07
Step Time
45700 45.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60183e+01 1.91740e+02 4.14627e+01 3.09885e+01 -6.72832e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63252e+03 1.61332e+02 -1.83219e+02 -3.56472e+03 6.13013e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88434e+03 3.65858e+02 -6.51849e+03 9.19595e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.65324e+03 4.34610e-07
Step Time
45800 45.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.74838e+01 1.71781e+02 4.82559e+01 3.85638e+01 -6.87185e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65539e+03 1.96425e+02 -1.83219e+02 -3.58292e+03 6.45026e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88139e+03 3.62592e+02 -6.51880e+03 9.11385e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.45281e+03 4.69042e-07
Step Time
45900 45.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.95578e+01 1.76253e+02 5.89472e+01 4.44614e+01 -6.82943e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65131e+03 1.78532e+02 -1.83219e+02 -3.57084e+03 6.28477e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87160e+03 3.53385e+02 -6.51821e+03 8.88242e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12313e+03 4.73633e-07
Step Time
46000 46.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.27347e+01 1.74344e+02 4.83852e+01 3.40884e+01 -6.91941e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66275e+03 1.50652e+02 -1.83219e+02 -3.55092e+03 6.21083e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90150e+03 3.82627e+02 -6.51888e+03 9.61743e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.05915e+03 4.10024e-07
Step Time
46100 46.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.53689e+01 1.64511e+02 4.69208e+01 3.51808e+01 -6.82688e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64575e+03 1.76283e+02 -1.83219e+02 -3.55469e+03 6.13543e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89086e+03 3.72181e+02 -6.51868e+03 9.35489e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.61842e+03 4.41114e-07
Step Time
46200 46.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.19779e+01 1.95586e+02 4.51135e+01 3.54799e+01 -6.92371e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66607e+03 1.54000e+02 -1.83219e+02 -3.56175e+03 5.66249e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89918e+03 3.80450e+02 -6.51873e+03 9.56273e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.45100e+03 4.43489e-07
Step Time
46300 46.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86195e+01 1.63450e+02 5.79260e+01 4.38928e+01 -6.86441e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65109e+03 1.30929e+02 -1.83219e+02 -3.51103e+03 5.89038e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87847e+03 3.59833e+02 -6.51864e+03 9.04450e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.96704e+03 4.91785e-07
Step Time
46400 46.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.64638e+01 1.78517e+02 4.19318e+01 2.86904e+01 -6.88097e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65276e+03 1.56349e+02 -1.83219e+02 -3.54166e+03 6.03615e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89220e+03 3.73587e+02 -6.51862e+03 9.39022e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.20652e+03 3.82302e-07
Step Time
46500 46.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.89422e+01 1.80831e+02 4.81723e+01 4.21923e+01 -6.78409e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64416e+03 1.75609e+02 -1.83219e+02 -3.56843e+03 5.96879e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87716e+03 3.58574e+02 -6.51859e+03 9.01285e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.83541e+03 4.44790e-07
Step Time
46600 46.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77255e+01 1.74120e+02 5.68988e+01 4.45085e+01 -6.94082e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66304e+03 8.59111e+01 -1.83219e+02 -3.47346e+03 5.77647e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88973e+03 3.70890e+02 -6.51884e+03 9.32243e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.00535e+03 4.24850e-07
Step Time
46700 46.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.40060e+01 1.80922e+02 4.11364e+01 2.80920e+01 -6.79857e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64461e+03 1.26083e+02 -1.83219e+02 -3.48641e+03 6.18237e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85897e+03 3.40450e+02 -6.51852e+03 8.55730e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.75944e+03 4.42486e-07
Step Time
46800 46.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73759e+01 1.57579e+02 5.53427e+01 4.36806e+01 -6.87499e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65657e+03 1.79038e+02 -1.83219e+02 -3.56393e+03 6.58079e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89178e+03 3.72848e+02 -6.51893e+03 9.37164e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.20704e+03 4.37874e-07
Step Time
46900 46.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.60077e+01 1.72760e+02 4.66542e+01 3.65167e+01 -6.90902e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66002e+03 1.76456e+02 -1.83219e+02 -3.53330e+03 6.19643e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86309e+03 3.44493e+02 -6.51860e+03 8.65894e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.28710e+03 4.31534e-07
Step Time
47000 47.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.09108e+01 1.78608e+02 4.80905e+01 3.99880e+01 -6.79263e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64229e+03 2.31702e+02 -1.83219e+02 -3.63757e+03 6.19925e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89858e+03 3.79845e+02 -6.51873e+03 9.54751e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03077e+03 4.09077e-07
Step Time
47100 47.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.76747e+01 1.80968e+02 4.60224e+01 3.33870e+01 -6.91648e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65884e+03 2.03692e+02 -1.83219e+02 -3.58265e+03 6.24886e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87739e+03 3.58803e+02 -6.51859e+03 9.01861e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-7.19259e+02 4.21301e-07
Step Time
47200 47.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.43572e+01 1.75470e+02 4.38680e+01 3.61757e+01 -6.79997e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63968e+03 1.79004e+02 -1.83219e+02 -3.56280e+03 6.49244e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87870e+03 3.60118e+02 -6.51858e+03 9.05166e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.51662e+03 4.58586e-07
Step Time
47300 47.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.67526e+01 1.92927e+02 4.29612e+01 3.38214e+01 -6.90434e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65841e+03 2.18010e+02 -1.83219e+02 -3.61287e+03 6.18459e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88508e+03 3.66683e+02 -6.51840e+03 9.21669e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-7.65685e+02 4.48122e-07
Step Time
47400 47.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.15838e+01 1.68955e+02 4.21429e+01 3.43627e+01 -6.70380e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63160e+03 2.06902e+02 -1.83219e+02 -3.58972e+03 6.39130e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88339e+03 3.64732e+02 -6.51865e+03 9.16764e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.21702e+03 4.42582e-07
Step Time
47500 47.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.97748e+01 1.52485e+02 5.21543e+01 4.32519e+01 -6.92852e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65908e+03 1.97818e+02 -1.83219e+02 -3.56601e+03 5.86918e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88106e+03 3.62478e+02 -6.51859e+03 9.11099e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-8.87747e+02 4.44552e-07
Step Time
47600 47.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.69380e+01 2.01224e+02 5.40478e+01 3.41797e+01 -6.78967e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65016e+03 1.80323e+02 -1.83219e+02 -3.57025e+03 6.18986e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86181e+03 3.43269e+02 -6.51854e+03 8.62816e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.00644e+03 4.34351e-07
Step Time
47700 47.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.83377e+01 1.66499e+02 4.59357e+01 3.49692e+01 -6.83555e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64857e+03 1.51335e+02 -1.83219e+02 -3.52746e+03 6.24054e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87660e+03 3.58122e+02 -6.51848e+03 9.00151e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.18693e+03 4.61482e-07
Step Time
47800 47.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.34655e+01 1.67939e+02 4.32911e+01 3.49088e+01 -6.76913e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64120e+03 1.79895e+02 -1.83219e+02 -3.57195e+03 6.11370e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90250e+03 3.83623e+02 -6.51888e+03 9.64247e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.64593e+03 4.31615e-07
Step Time
47900 47.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.99672e+01 2.09780e+02 3.50523e+01 2.65431e+01 -6.78438e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64070e+03 1.52780e+02 -1.83219e+02 -3.54332e+03 6.35234e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85638e+03 3.38008e+02 -6.51837e+03 8.49593e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.82824e+03 4.23554e-07
Step Time
48000 48.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08104e+01 1.75488e+02 5.05383e+01 3.42102e+01 -6.85548e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65092e+03 1.70607e+02 -1.83219e+02 -3.54306e+03 5.81492e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87425e+03 3.55785e+02 -6.51847e+03 8.94275e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.38776e+03 4.19238e-07
Step Time
48100 48.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.52220e+01 1.58016e+02 4.88844e+01 3.55989e+01 -6.93725e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66838e+03 1.86443e+02 -1.83219e+02 -3.55286e+03 5.92980e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88793e+03 3.69080e+02 -6.51885e+03 9.27693e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.04371e+03 4.40250e-07
Step Time
48200 48.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85540e+01 2.04224e+02 4.13531e+01 2.74575e+01 -6.75309e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63728e+03 1.57066e+02 -1.83219e+02 -3.55828e+03 6.08421e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87604e+03 3.57669e+02 -6.51837e+03 8.99011e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.80645e+03 4.35792e-07
Step Time
48300 48.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.65106e+01 1.79999e+02 5.95275e+01 4.39143e+01 -6.91423e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66068e+03 1.62295e+02 -1.83219e+02 -3.56242e+03 5.93905e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88159e+03 3.63097e+02 -6.51850e+03 9.12654e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.17362e+03 4.48735e-07
Step Time
48400 48.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85910e+01 1.66477e+02 4.04118e+01 2.74380e+01 -6.73630e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63503e+03 1.25057e+02 -1.83219e+02 -3.49207e+03 5.87130e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88037e+03 3.61593e+02 -6.51877e+03 9.08876e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.72765e+03 4.32643e-07
Step Time
48500 48.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.60594e+01 2.00074e+02 4.16113e+01 2.94151e+01 -6.80574e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64318e+03 1.52809e+02 -1.83219e+02 -3.55648e+03 6.22037e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87751e+03 3.59250e+02 -6.51826e+03 9.02984e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63379e+03 4.16438e-07
Step Time
48600 48.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93050e+01 1.77385e+02 4.79841e+01 3.68635e+01 -6.85589e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65273e+03 1.92617e+02 -1.83219e+02 -3.56197e+03 6.28620e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86776e+03 3.49049e+02 -6.51871e+03 8.77346e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.19565e+03 4.22170e-07
Step Time
48700 48.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.36066e+01 1.94807e+02 3.87199e+01 3.25298e+01 -6.77273e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63890e+03 1.92012e+02 -1.83219e+02 -3.58755e+03 6.09188e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87385e+03 3.55736e+02 -6.51812e+03 8.94152e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.45824e+03 4.14894e-07
Step Time
48800 48.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.44640e+01 1.73483e+02 5.02518e+01 4.14393e+01 -6.91743e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66143e+03 1.73586e+02 -1.83219e+02 -3.57867e+03 5.87356e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90828e+03 3.89463e+02 -6.51881e+03 9.78927e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55853e+03 4.31632e-07
Step Time
48900 48.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.13084e+01 1.55749e+02 5.02419e+01 3.97806e+01 -6.86628e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65436e+03 1.74600e+02 -1.83219e+02 -3.56694e+03 6.20919e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90762e+03 3.89067e+02 -6.51855e+03 9.77932e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.96687e+03 3.99787e-07
Step Time
49000 49.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35016e+01 1.91684e+02 4.71772e+01 3.71707e+01 -6.88251e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65614e+03 1.34200e+02 -1.83219e+02 -3.52589e+03 6.05656e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87783e+03 3.59357e+02 -6.51847e+03 9.03255e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.43154e+03 3.88756e-07
Step Time
49100 49.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.14586e+01 1.76998e+02 4.93489e+01 4.44330e+01 -6.79974e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64810e+03 2.12590e+02 -1.83219e+02 -3.61877e+03 6.22259e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88984e+03 3.71263e+02 -6.51858e+03 9.33179e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.46767e+03 4.01389e-07
Step Time
49200 49.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.64852e+01 1.54442e+02 5.05987e+01 3.57018e+01 -6.91625e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65854e+03 1.74048e+02 -1.83219e+02 -3.53879e+03 5.93247e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88686e+03 3.68203e+02 -6.51866e+03 9.25490e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.75802e+03 4.07402e-07
Step Time
49300 49.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72543e+01 1.81408e+02 5.37499e+01 4.07295e+01 -6.80024e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64128e+03 1.90926e+02 -1.83219e+02 -3.59093e+03 6.49009e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87326e+03 3.54905e+02 -6.51835e+03 8.92065e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79606e+03 4.29175e-07
Step Time
49400 49.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.53207e+01 1.95846e+02 5.13100e+01 3.99789e+01 -6.91514e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66541e+03 1.16416e+02 -1.83219e+02 -3.50830e+03 6.20984e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87287e+03 3.54364e+02 -6.51851e+03 8.90704e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55330e+03 4.75119e-07
Step Time
49500 49.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68972e+01 1.57517e+02 5.27242e+01 3.65339e+01 -6.76573e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63726e+03 1.97686e+02 -1.83219e+02 -3.58082e+03 6.20029e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88471e+03 3.66106e+02 -6.51860e+03 9.20218e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05446e+03 4.24551e-07
Step Time
49600 49.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.45779e+01 1.75464e+02 5.27648e+01 4.07686e+01 -6.93968e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66368e+03 1.98971e+02 -1.83219e+02 -3.59326e+03 6.24643e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89210e+03 3.73718e+02 -6.51838e+03 9.39350e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.35829e+03 4.45091e-07
Step Time
49700 49.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.22803e+01 1.72709e+02 4.77831e+01 3.91538e+01 -6.78161e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64039e+03 1.53165e+02 -1.83219e+02 -3.54245e+03 6.39541e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88379e+03 3.65266e+02 -6.51853e+03 9.18106e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05642e+03 4.38244e-07
Step Time
49800 49.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77740e+01 1.80820e+02 5.14249e+01 3.77816e+01 -6.84870e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65114e+03 1.14860e+02 -1.83219e+02 -3.51020e+03 5.93342e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88941e+03 3.70882e+02 -6.51853e+03 9.32223e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.71283e+03 4.41817e-07
Step Time
49900 49.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82030e+01 1.68953e+02 5.22336e+01 4.01172e+01 -6.84448e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65372e+03 1.26827e+02 -1.83219e+02 -3.50928e+03 6.38236e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88290e+03 3.64559e+02 -6.51835e+03 9.16329e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.46926e+03 4.29372e-07
Step Time
50000 50.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.68013e+01 1.65431e+02 4.24856e+01 2.98691e+01 -6.86892e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65055e+03 1.26908e+02 -1.83219e+02 -3.47572e+03 6.17212e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86313e+03 3.44675e+02 -6.51846e+03 8.66351e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.43895e+03 4.09008e-07
Step Time
50100 50.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79938e+01 1.94063e+02 4.13854e+01 3.22290e+01 -6.75994e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63873e+03 1.49238e+02 -1.83219e+02 -3.55962e+03 5.98089e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89361e+03 3.75222e+02 -6.51839e+03 9.43132e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.39088e+03 4.20715e-07
Step Time
50200 50.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91853e+01 1.74591e+02 4.54787e+01 3.56387e+01 -6.86268e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65689e+03 1.67532e+02 -1.83219e+02 -3.54191e+03 6.01019e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88635e+03 3.67593e+02 -6.51876e+03 9.23956e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.05271e+03 4.35550e-07
Step Time
50300 50.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63651e+01 1.68341e+02 4.85155e+01 3.93534e+01 -6.79242e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64187e+03 2.21550e+02 -1.83219e+02 -3.60551e+03 5.74363e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88583e+03 3.67534e+02 -6.51830e+03 9.23806e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.38988e+03 4.53998e-07
Step Time
50400 50.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.39798e+01 1.97825e+02 3.76348e+01 2.43712e+01 -6.84247e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64900e+03 1.77502e+02 -1.83219e+02 -3.58704e+03 6.62206e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89857e+03 3.80057e+02 -6.51851e+03 9.55285e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.98440e+03 4.28040e-07
Step Time
50500 50.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73686e+01 1.78408e+02 5.48980e+01 3.83404e+01 -6.84561e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65471e+03 1.49601e+02 -1.83219e+02 -3.52472e+03 6.21012e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86878e+03 3.50216e+02 -6.51856e+03 8.80279e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.32647e+03 4.29257e-07
Step Time
50600 50.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87943e+01 1.71205e+02 5.41579e+01 4.17612e+01 -6.87220e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65559e+03 1.24528e+02 -1.83219e+02 -3.48804e+03 6.19649e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86131e+03 3.42996e+02 -6.51831e+03 8.62132e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.32223e+03 4.36891e-07
Step Time
50700 50.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.13263e+01 1.72420e+02 4.66032e+01 3.86375e+01 -6.88136e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65459e+03 1.43790e+02 -1.83219e+02 -3.53842e+03 6.30145e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89732e+03 3.78272e+02 -6.51904e+03 9.50797e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.32926e+03 4.36584e-07
Step Time
50800 50.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.71098e+01 1.74385e+02 5.40476e+01 4.27172e+01 -6.89452e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66068e+03 1.71091e+02 -1.83219e+02 -3.56049e+03 6.28253e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88911e+03 3.70382e+02 -6.51873e+03 9.30966e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12767e+03 4.10436e-07
Step Time
50900 50.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.71797e+01 2.03875e+02 2.52245e+01 1.96160e+01 -6.75497e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63441e+03 2.14698e+02 -1.83219e+02 -3.59569e+03 5.96052e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86987e+03 3.51601e+02 -6.51827e+03 8.83759e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.18607e+03 4.69147e-07
Step Time
51000 51.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.69505e+01 1.70665e+02 4.35931e+01 3.90369e+01 -6.76915e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64171e+03 1.67597e+02 -1.83219e+02 -3.53984e+03 6.20818e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87161e+03 3.52949e+02 -6.51867e+03 8.87147e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.85349e+03 4.35938e-07
Step Time
51100 51.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.66543e+01 1.76716e+02 4.48314e+01 3.34418e+01 -6.91376e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65929e+03 1.34684e+02 -1.83219e+02 -3.54053e+03 6.05007e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90312e+03 3.84391e+02 -6.51873e+03 9.66178e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.44679e+03 4.21970e-07
Step Time
51200 51.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.01202e+01 1.95677e+02 4.88672e+01 3.60442e+01 -6.77853e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64059e+03 1.18517e+02 -1.83219e+02 -3.52416e+03 6.26463e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88288e+03 3.64512e+02 -6.51837e+03 9.16211e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-5.03007e+03 4.15624e-07
Step Time
51300 51.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.22175e+01 1.71766e+02 4.27729e+01 3.09733e+01 -6.90786e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65926e+03 1.42430e+02 -1.83219e+02 -3.52371e+03 6.07355e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88220e+03 3.63469e+02 -6.51873e+03 9.13590e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-7.44214e+02 4.42438e-07
Step Time
51400 51.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.46025e+01 1.82335e+02 4.22280e+01 3.06362e+01 -6.71407e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63053e+03 1.68827e+02 -1.83219e+02 -3.54630e+03 6.13321e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86680e+03 3.48318e+02 -6.51849e+03 8.75508e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-5.09460e+03 4.54075e-07
Step Time
51500 51.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.46323e+01 1.80664e+02 4.21379e+01 3.28194e+01 -6.94865e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66907e+03 1.50115e+02 -1.83219e+02 -3.54279e+03 6.28963e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88877e+03 3.69854e+02 -6.51891e+03 9.29638e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-6.86935e+02 4.43234e-07
Step Time
51600 51.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.23285e+00 1.79411e+02 4.60565e+01 3.46753e+01 -6.76956e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63856e+03 1.67190e+02 -1.83219e+02 -3.54187e+03 6.07289e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87412e+03 3.55695e+02 -6.51842e+03 8.94051e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.31223e+03 4.50584e-07
Step Time
51700 51.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.10853e+01 1.78575e+02 5.02602e+01 3.76289e+01 -6.92857e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66412e+03 1.57742e+02 -1.83219e+02 -3.53397e+03 6.12638e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87168e+03 3.52986e+02 -6.51870e+03 8.87239e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.26228e+03 4.06467e-07
Step Time
51800 51.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.60904e+00 1.77377e+02 4.59879e+01 3.45822e+01 -6.76348e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63738e+03 1.86948e+02 -1.83219e+02 -3.55770e+03 5.91359e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87143e+03 3.52675e+02 -6.51875e+03 8.86460e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.09350e+03 4.41577e-07
Step Time
51900 51.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.95409e+01 1.82861e+02 4.02472e+01 3.01166e+01 -6.89824e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65473e+03 2.02320e+02 -1.83219e+02 -3.58244e+03 6.26016e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87960e+03 3.61066e+02 -6.51854e+03 9.07549e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.18776e+03 4.52006e-07
Step Time
52000 52.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.46444e+00 1.92331e+02 3.46468e+01 3.10449e+01 -6.70720e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62878e+03 1.59650e+02 -1.83219e+02 -3.52593e+03 5.54375e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86206e+03 3.43304e+02 -6.51876e+03 8.62904e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.74714e+03 4.37391e-07
Step Time
52100 52.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.58718e+01 1.69493e+02 4.43746e+01 3.77366e+01 -6.90264e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66357e+03 1.24861e+02 -1.83219e+02 -3.47398e+03 5.87644e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86657e+03 3.48083e+02 -6.51849e+03 8.74915e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.11404e+03 4.40698e-07
Step Time
52200 52.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.40688e+01 1.81313e+02 3.60095e+01 2.75875e+01 -6.71199e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62809e+03 1.72407e+02 -1.83219e+02 -3.58562e+03 5.93452e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91290e+03 3.93958e+02 -6.51895e+03 9.90224e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.36899e+03 4.44187e-07
Step Time
52300 52.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.53802e+01 2.00983e+02 4.44351e+01 3.51725e+01 -6.87650e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65357e+03 1.54721e+02 -1.83219e+02 -3.55929e+03 5.22793e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88999e+03 3.71787e+02 -6.51820e+03 9.34496e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.99631e+03 4.33229e-07
Step Time
52400 52.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.46221e+01 1.78078e+02 4.18197e+01 3.41534e+01 -6.81994e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64462e+03 1.61006e+02 -1.83219e+02 -3.53654e+03 6.26987e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87881e+03 3.60237e+02 -6.51858e+03 9.05465e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27117e+03 4.11756e-07
Step Time
52500 52.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.03185e+01 1.54573e+02 4.09511e+01 3.48025e+01 -6.86820e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65337e+03 7.88481e+01 -1.83219e+02 -3.43251e+03 6.25325e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88394e+03 3.65026e+02 -6.51891e+03 9.17504e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10094e+03 3.92922e-07
Step Time
52600 52.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96939e+01 1.80628e+02 5.67293e+01 4.03662e+01 -6.91213e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66055e+03 1.20931e+02 -1.83219e+02 -3.50848e+03 6.33623e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87745e+03 3.59029e+02 -6.51842e+03 9.02430e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.19331e+03 4.36229e-07
Step Time
52700 52.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.23222e+01 1.77596e+02 4.84315e+01 3.43411e+01 -6.86372e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65319e+03 1.72881e+02 -1.83219e+02 -3.55077e+03 6.01022e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87837e+03 3.59771e+02 -6.51860e+03 9.04295e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.31552e+03 4.55687e-07
Step Time
52800 52.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.78245e+01 1.71366e+02 4.39693e+01 3.14128e+01 -6.83078e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64705e+03 1.87026e+02 -1.83219e+02 -3.55812e+03 6.14835e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88214e+03 3.63476e+02 -6.51866e+03 9.13608e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.24302e+03 4.80739e-07
Step Time
52900 52.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97948e+01 1.62829e+02 5.68200e+01 4.18509e+01 -6.91280e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66041e+03 1.67149e+02 -1.83219e+02 -3.53610e+03 6.38055e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87439e+03 3.55776e+02 -6.51861e+03 8.94253e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.67020e+03 4.51413e-07
Step Time
53000 53.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.51956e+01 1.79995e+02 4.84715e+01 3.72435e+01 -6.82832e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64986e+03 1.73061e+02 -1.83219e+02 -3.56331e+03 5.80677e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89118e+03 3.72612e+02 -6.51857e+03 9.36572e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.57563e+03 4.04328e-07
Step Time
53100 53.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81795e+01 1.72281e+02 4.39146e+01 3.55583e+01 -6.87528e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65576e+03 1.18980e+02 -1.83219e+02 -3.50020e+03 5.61571e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90097e+03 3.82005e+02 -6.51897e+03 9.60181e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03405e+03 4.77325e-07
Step Time
53200 53.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93439e+01 1.70049e+02 4.80364e+01 3.68545e+01 -6.85084e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64946e+03 1.13872e+02 -1.83219e+02 -3.48349e+03 6.58257e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86904e+03 3.50658e+02 -6.51838e+03 8.81390e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.19791e+03 4.64238e-07
Step Time
53300 53.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04496e+01 1.67804e+02 4.11405e+01 3.17120e+01 -6.85644e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65018e+03 1.25841e+02 -1.83219e+02 -3.50684e+03 6.45625e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89559e+03 3.76456e+02 -6.51913e+03 9.46232e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.71057e+03 4.22754e-07
Step Time
53400 53.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59369e+01 1.79068e+02 5.61213e+01 4.77992e+01 -6.86296e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65604e+03 1.30025e+02 -1.83219e+02 -3.49669e+03 5.93328e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85454e+03 3.36208e+02 -6.51833e+03 8.45068e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.58545e+03 4.31779e-07
Step Time
53500 53.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.37982e+01 1.81085e+02 4.27447e+01 3.12097e+01 -6.86454e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65430e+03 1.63796e+02 -1.83219e+02 -3.53510e+03 5.75762e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87927e+03 3.60695e+02 -6.51858e+03 9.06617e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.26584e+03 4.57817e-07
Step Time
53600 53.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05679e+01 1.73496e+02 4.53195e+01 3.34762e+01 -6.84245e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65065e+03 1.71052e+02 -1.83219e+02 -3.54384e+03 5.72549e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88339e+03 3.64747e+02 -6.51864e+03 9.16801e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12326e+03 4.20648e-07
Step Time
53700 53.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.96331e+01 1.85639e+02 4.58556e+01 3.79317e+01 -6.97142e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66866e+03 1.39075e+02 -1.83219e+02 -3.50705e+03 5.75244e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87025e+03 3.51583e+02 -6.51866e+03 8.83715e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15123e+03 4.18346e-07
Step Time
53800 53.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.71210e+01 1.82983e+02 3.13056e+01 2.39361e+01 -6.73376e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63259e+03 1.47380e+02 -1.83219e+02 -3.53974e+03 6.32058e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89635e+03 3.77685e+02 -6.51867e+03 9.49322e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.65575e+03 4.29832e-07
Step Time
53900 53.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51957e+01 1.56855e+02 4.61082e+01 3.52847e+01 -6.90596e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65729e+03 1.30794e+02 -1.83219e+02 -3.50323e+03 6.51233e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89128e+03 3.72714e+02 -6.51857e+03 9.36828e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.58595e+03 4.43552e-07
Step Time
54000 54.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91520e+01 2.08621e+02 4.17040e+01 3.15921e+01 -6.75347e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63689e+03 1.17707e+02 -1.83219e+02 -3.51916e+03 6.26187e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86463e+03 3.46210e+02 -6.51842e+03 8.70209e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.96680e+03 4.28567e-07
Step Time
54100 54.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.57518e+01 1.77209e+02 4.81900e+01 3.73170e+01 -6.92918e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66045e+03 1.13783e+02 -1.83219e+02 -3.50431e+03 6.01212e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89254e+03 3.73842e+02 -6.51870e+03 9.39663e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.77201e+03 3.95978e-07
Step Time
54200 54.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04851e+01 1.66916e+02 4.36769e+01 3.31786e+01 -6.77887e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63854e+03 1.53283e+02 -1.83219e+02 -3.52773e+03 6.16385e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87710e+03 3.58798e+02 -6.51830e+03 9.01848e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27047e+03 4.01669e-07
Step Time
54300 54.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.53886e+01 2.05860e+02 4.30186e+01 3.47122e+01 -6.92336e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66318e+03 2.45942e+02 -1.83219e+02 -3.64217e+03 6.02474e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88032e+03 3.61676e+02 -6.51865e+03 9.09083e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.92414e+02 4.62641e-07
Step Time
54400 54.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.21652e+01 1.65356e+02 5.22708e+01 4.21594e+01 -6.81515e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64426e+03 1.71801e+02 -1.83219e+02 -3.52420e+03 5.70054e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85773e+03 3.39065e+02 -6.51866e+03 8.52251e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.48866e+03 4.54153e-07
Step Time
54500 54.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.93434e+01 1.90849e+02 3.89682e+01 3.02927e+01 -6.91604e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66077e+03 1.36367e+02 -1.83219e+02 -3.50856e+03 6.38248e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86981e+03 3.51338e+02 -6.51848e+03 8.83097e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.66735e+03 4.00861e-07
Step Time
54600 54.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85002e+01 1.67373e+02 5.10644e+01 4.29828e+01 -6.83756e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65119e+03 1.29093e+02 -1.83219e+02 -3.50015e+03 5.72539e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87513e+03 3.56210e+02 -6.51892e+03 8.95343e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.95747e+03 4.22571e-07
Step Time
54700 54.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51450e+01 1.63605e+02 4.59963e+01 3.18867e+01 -6.89640e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65513e+03 8.70660e+01 -1.83219e+02 -3.45794e+03 6.01247e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88936e+03 3.70759e+02 -6.51861e+03 9.31914e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.31276e+03 4.16607e-07
Step Time
54800 54.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08841e+01 1.95987e+02 4.25156e+01 3.26980e+01 -6.78299e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64436e+03 1.28604e+02 -1.83219e+02 -3.52042e+03 6.05720e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87352e+03 3.55089e+02 -6.51843e+03 8.92527e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.51874e+03 3.92060e-07
Step Time
54900 54.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.42160e+01 1.58813e+02 5.00361e+01 3.99017e+01 -6.97722e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67086e+03 1.39238e+02 -1.83219e+02 -3.49868e+03 5.75429e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88999e+03 3.71127e+02 -6.51886e+03 9.32838e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.69976e+03 4.50397e-07
Step Time
55000 55.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.31299e+01 1.88922e+02 5.15206e+01 4.22545e+01 -6.86970e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65405e+03 1.57967e+02 -1.83219e+02 -3.54501e+03 5.85107e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86684e+03 3.48186e+02 -6.51866e+03 8.75175e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.75503e+03 4.19490e-07
Step Time
55100 55.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91135e+01 1.86584e+02 4.84796e+01 4.17135e+01 -6.91152e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66418e+03 1.59061e+02 -1.83219e+02 -3.54345e+03 5.88232e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88399e+03 3.65362e+02 -6.51862e+03 9.18348e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79088e+03 4.26490e-07
Step Time
55200 55.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91282e+01 1.32358e+02 5.11964e+01 4.11294e+01 -6.86127e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65257e+03 1.57488e+02 -1.83219e+02 -3.50146e+03 6.46099e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87820e+03 3.59242e+02 -6.51896e+03 9.02966e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81115e+03 4.24601e-07
Step Time
55300 55.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97087e+01 1.93745e+02 4.10370e+01 3.15638e+01 -6.84357e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64538e+03 1.16511e+02 -1.83219e+02 -3.50819e+03 5.92829e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88178e+03 3.63172e+02 -6.51861e+03 9.12843e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56775e+03 4.01301e-07
Step Time
55400 55.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51348e+01 1.80518e+02 5.39829e+01 4.12324e+01 -6.93787e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66843e+03 1.91064e+02 -1.83219e+02 -3.58997e+03 6.20301e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89460e+03 3.75708e+02 -6.51889e+03 9.44352e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.23385e+03 4.72859e-07
Step Time
55500 55.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55845e+01 1.72796e+02 4.90355e+01 3.88659e+01 -6.86897e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65176e+03 2.13003e+02 -1.83219e+02 -3.59857e+03 6.16709e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88946e+03 3.70669e+02 -6.51879e+03 9.31687e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51853e+03 4.26192e-07
Step Time
55600 55.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.18347e+01 1.76432e+02 4.89841e+01 3.28182e+01 -6.84768e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64977e+03 2.05923e+02 -1.83219e+02 -3.58516e+03 6.17740e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87723e+03 3.58388e+02 -6.51884e+03 9.00817e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.76493e+03 4.19692e-07
Step Time
55700 55.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.38742e+01 1.77997e+02 5.58910e+01 4.17747e+01 -6.88366e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66539e+03 1.49673e+02 -1.83219e+02 -3.52707e+03 6.06947e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88265e+03 3.63834e+02 -6.51882e+03 9.14507e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.51952e+03 4.35242e-07
Step Time
55800 55.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.31021e+01 1.60310e+02 4.68675e+01 3.31405e+01 -6.85253e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64802e+03 1.60052e+02 -1.83219e+02 -3.55462e+03 6.29369e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90630e+03 3.87110e+02 -6.51919e+03 9.73011e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.89007e+03 4.09938e-07
Step Time
55900 55.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.16612e+01 1.67586e+02 5.45112e+01 4.26712e+01 -6.84162e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64688e+03 1.55412e+02 -1.83219e+02 -3.55809e+03 6.28072e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90038e+03 3.81500e+02 -6.51888e+03 9.58911e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.13154e+03 4.41018e-07
Step Time
56000 56.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.82459e+01 1.86741e+02 5.13828e+01 3.78340e+01 -6.88317e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66452e+03 1.44404e+02 -1.83219e+02 -3.53616e+03 6.02192e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88196e+03 3.63316e+02 -6.51865e+03 9.13205e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.86402e+03 4.29668e-07
Step Time
56100 56.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.09217e+01 1.64084e+02 5.35054e+01 3.76581e+01 -6.78097e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63913e+03 1.88336e+02 -1.83219e+02 -3.56932e+03 6.04297e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88352e+03 3.64543e+02 -6.51898e+03 9.16289e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.58596e+03 4.60335e-07
Step Time
56200 56.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79433e+01 1.72702e+02 5.67501e+01 4.14188e+01 -6.91380e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66741e+03 2.29039e+02 -1.83219e+02 -3.63156e+03 5.93001e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90195e+03 3.83341e+02 -6.51861e+03 9.63539e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.02265e+02 4.43218e-07
Step Time
56300 56.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.45889e+01 1.71821e+02 4.08960e+01 2.65854e+01 -6.79182e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64151e+03 1.69233e+02 -1.83219e+02 -3.53545e+03 6.27461e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88110e+03 3.62176e+02 -6.51892e+03 9.10341e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.02659e+03 4.45234e-07
Step Time
56400 56.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.29627e+01 1.77184e+02 5.58132e+01 4.10495e+01 -6.89556e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65392e+03 1.53960e+02 -1.83219e+02 -3.55321e+03 6.19069e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88437e+03 3.65969e+02 -6.51841e+03 9.19873e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.97679e+03 4.32366e-07
Step Time
56500 56.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.43490e+01 1.83515e+02 4.45622e+01 3.24432e+01 -6.74808e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63739e+03 1.32530e+02 -1.83219e+02 -3.53997e+03 6.46645e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89526e+03 3.76477e+02 -6.51879e+03 9.46286e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.37138e+03 4.52208e-07
Step Time
56600 56.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35676e+01 1.60857e+02 5.34372e+01 3.89005e+01 -6.96449e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66735e+03 1.39036e+02 -1.83219e+02 -3.51152e+03 6.30818e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89017e+03 3.71305e+02 -6.51887e+03 9.33287e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.30687e+03 4.41944e-07
Step Time
56700 56.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55881e+01 1.66862e+02 4.72842e+01 3.70707e+01 -6.79688e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64000e+03 1.09455e+02 -1.83219e+02 -3.50096e+03 5.85434e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89617e+03 3.77289e+02 -6.51888e+03 9.48328e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.14398e+03 4.28583e-07
Step Time
56800 56.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.49080e+01 1.83484e+02 4.37959e+01 2.97756e+01 -6.85483e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65511e+03 1.54662e+02 -1.83219e+02 -3.54232e+03 6.07569e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89013e+03 3.71502e+02 -6.51862e+03 9.33780e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.57573e+03 4.47035e-07
Step Time
56900 56.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59953e+01 1.61567e+02 5.37134e+01 3.73588e+01 -6.85228e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65484e+03 1.42754e+02 -1.83219e+02 -3.52255e+03 5.70486e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89902e+03 3.79951e+02 -6.51907e+03 9.55019e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.50766e+03 4.25977e-07
Step Time
57000 57.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94411e+01 1.83146e+02 4.21141e+01 3.26931e+01 -6.83631e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64666e+03 1.86629e+02 -1.83219e+02 -3.56521e+03 5.97581e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87815e+03 3.59345e+02 -6.51880e+03 9.03223e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.26554e+03 4.24618e-07
Step Time
57100 57.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65462e+01 1.77721e+02 4.41003e+01 2.91917e+01 -6.78207e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64049e+03 1.58973e+02 -1.83219e+02 -3.54217e+03 6.50506e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88108e+03 3.62284e+02 -6.51879e+03 9.10612e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.35291e+03 4.27810e-07
Step Time
57200 57.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.24022e+01 1.69717e+02 4.46077e+01 3.42769e+01 -6.86044e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65025e+03 1.48039e+02 -1.83219e+02 -3.52923e+03 6.14893e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88903e+03 3.70630e+02 -6.51840e+03 9.31588e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.16826e+03 4.26291e-07
Step Time
57300 57.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.52588e+01 1.93545e+02 3.67866e+01 2.35245e+01 -6.73306e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62991e+03 1.55171e+02 -1.83219e+02 -3.54664e+03 5.88405e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88338e+03 3.64410e+02 -6.51897e+03 9.15954e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79436e+03 4.34659e-07
Step Time
57400 57.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.30844e+01 1.69353e+02 4.86379e+01 3.48257e+01 -6.81143e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64685e+03 1.48645e+02 -1.83219e+02 -3.53807e+03 5.84122e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90200e+03 3.83482e+02 -6.51852e+03 9.63893e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10786e+03 4.31338e-07
Step Time
57500 57.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93039e+01 1.62220e+02 5.75717e+01 4.21323e+01 -6.90933e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65901e+03 1.91693e+02 -1.83219e+02 -3.58746e+03 6.29807e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90070e+03 3.81651e+02 -6.51905e+03 9.59290e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.90426e+03 4.31011e-07
Step Time
57600 57.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.83814e+01 1.79734e+02 3.92553e+01 2.67573e+01 -6.73759e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63500e+03 1.70821e+02 -1.83219e+02 -3.57262e+03 6.16290e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90100e+03 3.82324e+02 -6.51868e+03 9.60983e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98392e+03 4.59077e-07
Step Time
57700 57.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68882e+01 1.46184e+02 5.17718e+01 4.08776e+01 -6.86733e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65348e+03 1.60586e+02 -1.83219e+02 -3.54218e+03 6.28675e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90657e+03 3.87603e+02 -6.51897e+03 9.74252e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.66929e+03 4.26490e-07
Step Time
57800 57.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.95040e+01 1.68293e+02 4.46972e+01 3.03291e+01 -6.83885e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64771e+03 1.53904e+02 -1.83219e+02 -3.51151e+03 6.08947e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87165e+03 3.52753e+02 -6.51890e+03 8.86656e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.86344e+03 4.13158e-07
Step Time
57900 57.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.02033e+01 1.82632e+02 4.16916e+01 3.48168e+01 -6.86774e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65929e+03 1.45615e+02 -1.83219e+02 -3.51043e+03 5.74275e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87741e+03 3.58882e+02 -6.51853e+03 9.02061e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53415e+03 4.68666e-07
Step Time
58000 58.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.74809e+01 1.77865e+02 5.26509e+01 3.93164e+01 -6.85696e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65215e+03 1.56002e+02 -1.83219e+02 -3.55791e+03 5.65333e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90028e+03 3.81244e+02 -6.51904e+03 9.58268e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98943e+03 4.16607e-07
Step Time
58100 58.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.26516e+01 1.72654e+02 4.29395e+01 2.88540e+01 -6.83863e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65164e+03 1.35640e+02 -1.83219e+02 -3.52073e+03 6.20133e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89767e+03 3.78783e+02 -6.51889e+03 9.52082e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.57624e+03 4.39850e-07
Step Time
58200 58.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63156e+01 1.54487e+02 4.88651e+01 3.92655e+01 -6.87638e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65503e+03 9.14166e+01 -1.83219e+02 -3.44518e+03 5.96232e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88033e+03 3.61656e+02 -6.51868e+03 9.09034e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.38665e+03 4.15319e-07
Step Time
58300 58.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.46021e+01 1.81372e+02 4.92733e+01 3.54598e+01 -6.89887e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65946e+03 1.72839e+02 -1.83219e+02 -3.56513e+03 6.35680e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88760e+03 3.68930e+02 -6.51867e+03 9.27317e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.75023e+03 4.45534e-07
Step Time
58400 58.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.50749e+01 1.87346e+02 4.82098e+01 2.66788e+01 -6.71293e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63389e+03 1.96531e+02 -1.83219e+02 -3.58515e+03 6.28253e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87231e+03 3.53745e+02 -6.51856e+03 8.89147e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.66993e+03 4.12543e-07
Step Time
58500 58.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64721e+01 1.78770e+02 5.59271e+01 3.33522e+01 -6.83095e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64632e+03 2.02963e+02 -1.83219e+02 -3.59272e+03 5.46433e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88696e+03 3.68175e+02 -6.51879e+03 9.25417e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.85674e+03 4.02073e-07
Step Time
58600 58.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37252e+01 1.75061e+02 4.69294e+01 3.35745e+01 -6.81270e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64545e+03 1.75783e+02 -1.83219e+02 -3.55922e+03 5.97590e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88987e+03 3.71150e+02 -6.51872e+03 9.32896e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.23153e+03 4.34659e-07
Step Time
58700 58.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.27634e+01 1.59540e+02 4.80368e+01 3.41441e+01 -6.88959e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65558e+03 9.85884e+01 -1.83219e+02 -3.47343e+03 6.64697e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88958e+03 3.70748e+02 -6.51883e+03 9.31885e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.69924e+03 4.26770e-07
Step Time
58800 58.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79348e+01 1.69424e+02 6.92094e+01 4.74295e+01 -6.90424e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65594e+03 1.67099e+02 -1.83219e+02 -3.54992e+03 5.63998e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86848e+03 3.49763e+02 -6.51872e+03 8.79141e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.68128e+03 4.30814e-07
Step Time
58900 58.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73834e+01 1.80564e+02 4.24797e+01 3.38064e+01 -6.81249e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64438e+03 1.46720e+02 -1.83219e+02 -3.54618e+03 6.43657e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89527e+03 3.76664e+02 -6.51861e+03 9.46755e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.49595e+03 4.29520e-07
Step Time
59000 59.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.89154e+01 1.72556e+02 3.99638e+01 3.08743e+01 -6.81641e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64478e+03 1.15624e+02 -1.83219e+02 -3.49435e+03 6.40113e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88722e+03 3.68616e+02 -6.51861e+03 9.26526e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.20964e+03 3.88774e-07
Step Time
59100 59.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79488e+01 1.63073e+02 4.70332e+01 3.54004e+01 -6.86370e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65322e+03 1.29136e+02 -1.83219e+02 -3.50144e+03 6.11371e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89101e+03 3.72317e+02 -6.51870e+03 9.35830e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91563e+03 4.34497e-07
Step Time
59200 59.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.76364e+01 1.52326e+02 5.03267e+01 3.49092e+01 -6.83649e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64953e+03 1.58267e+02 -1.83219e+02 -3.51163e+03 5.99017e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87785e+03 3.58978e+02 -6.51887e+03 9.02302e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.42017e+03 4.42215e-07
Step Time
59300 59.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96248e+01 1.80749e+02 5.41398e+01 3.39462e+01 -6.86908e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65293e+03 1.31820e+02 -1.83219e+02 -3.50742e+03 6.80088e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86216e+03 3.43574e+02 -6.51858e+03 8.63584e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63473e+03 4.74912e-07
Step Time
59400 59.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79651e+01 1.61394e+02 5.98148e+01 4.86010e+01 -6.85637e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65362e+03 1.52108e+02 -1.83219e+02 -3.53084e+03 5.70210e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87763e+03 3.58926e+02 -6.51870e+03 9.02172e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10017e+03 4.24634e-07
Step Time
59500 59.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.30678e+01 1.59386e+02 4.25477e+01 3.28512e+01 -6.90270e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65963e+03 1.47815e+02 -1.83219e+02 -3.52571e+03 5.96008e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91020e+03 3.91138e+02 -6.51906e+03 9.83137e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.22137e+03 4.39433e-07
Step Time
59600 59.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37229e+01 1.75103e+02 4.87450e+01 3.49963e+01 -6.78891e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64507e+03 2.06402e+02 -1.83219e+02 -3.57727e+03 5.96404e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87374e+03 3.55252e+02 -6.51848e+03 8.92937e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.56975e+03 4.18868e-07
Step Time
59700 59.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.33660e+01 1.69119e+02 4.98305e+01 3.88777e+01 -7.00663e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67159e+03 1.82750e+02 -1.83219e+02 -3.56770e+03 5.77047e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90786e+03 3.88926e+02 -6.51894e+03 9.77575e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.70355e+03 4.37584e-07
Step Time
59800 59.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.14373e+01 1.59557e+02 4.56110e+01 3.55187e+01 -6.73723e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63312e+03 1.51530e+02 -1.83219e+02 -3.52172e+03 6.15553e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87959e+03 3.60940e+02 -6.51865e+03 9.07234e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.62662e+03 4.69808e-07
Step Time
59900 59.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.83080e+01 1.70687e+02 6.01412e+01 4.27136e+01 -6.98373e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67105e+03 1.54456e+02 -1.83219e+02 -3.54024e+03 6.08242e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88437e+03 3.65606e+02 -6.51876e+03 9.18960e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.32097e+03 4.38132e-07
Step Time
60000 60.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.46040e+01 1.46891e+02 5.83811e+01 4.13865e+01 -6.86365e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64908e+03 1.88435e+02 -1.83219e+02 -3.55095e+03 5.80216e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88239e+03 3.63337e+02 -6.51905e+03 9.13257e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.19617e+03 4.00281e-07
Step Time
60100 60.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.53690e+01 1.65501e+02 3.12044e+01 2.12857e+01 -6.77481e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63922e+03 1.68119e+02 -1.83219e+02 -3.52263e+03 6.39023e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87646e+03 3.57755e+02 -6.51871e+03 8.99227e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.48869e+03 4.26655e-07
Step Time
60200 60.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79341e+01 1.78481e+02 5.63593e+01 4.02794e+01 -6.85300e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65196e+03 1.50083e+02 -1.83219e+02 -3.55720e+03 6.43184e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89178e+03 3.73083e+02 -6.51869e+03 9.37755e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53394e+03 4.28123e-07
Step Time
60300 60.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79134e+01 1.80017e+02 4.46502e+01 3.72235e+01 -6.88255e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65302e+03 1.77266e+02 -1.83219e+02 -3.57719e+03 6.20783e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89116e+03 3.72330e+02 -6.51883e+03 9.35862e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.69615e+03 4.65754e-07
Step Time
60400 60.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00166e+01 1.67676e+02 4.26110e+01 2.90554e+01 -6.77979e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64069e+03 1.19942e+02 -1.83219e+02 -3.48688e+03 6.49466e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87332e+03 3.54754e+02 -6.51856e+03 8.91685e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.79401e+03 4.39016e-07
Step Time
60500 60.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.38434e+01 1.76278e+02 4.60064e+01 3.65752e+01 -6.93718e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66432e+03 1.19701e+02 -1.83219e+02 -3.49363e+03 5.92689e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88644e+03 3.67352e+02 -6.51909e+03 9.23349e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.77798e+03 4.66692e-07
Step Time
60600 60.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.99551e+01 1.66355e+02 4.57845e+01 3.96423e+01 -6.85766e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65263e+03 1.50829e+02 -1.83219e+02 -3.52857e+03 6.52904e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88342e+03 3.64616e+02 -6.51880e+03 9.16474e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91915e+03 4.17182e-07
Step Time
60700 60.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87901e+01 1.85296e+02 4.26205e+01 3.23116e+01 -6.85699e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65140e+03 1.60423e+02 -1.83219e+02 -3.56049e+03 6.42654e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89826e+03 3.79302e+02 -6.51895e+03 9.53387e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.62996e+03 4.72650e-07
Step Time
60800 60.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.69387e+01 1.84452e+02 5.17441e+01 3.73286e+01 -6.82992e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64660e+03 1.52575e+02 -1.83219e+02 -3.54781e+03 5.65451e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88487e+03 3.66144e+02 -6.51873e+03 9.20312e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.06035e+03 4.59001e-07
Step Time
60900 60.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.20738e+01 1.62385e+02 4.13636e+01 3.33381e+01 -6.89489e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65969e+03 1.60510e+02 -1.83219e+02 -3.53652e+03 5.91431e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90751e+03 3.88455e+02 -6.51905e+03 9.76392e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15449e+03 4.24186e-07
Step Time
61000 61.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55010e+01 1.71236e+02 4.33101e+01 3.16939e+01 -6.80302e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64515e+03 1.49382e+02 -1.83219e+02 -3.51515e+03 5.95920e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87961e+03 3.60801e+02 -6.51881e+03 9.06884e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.39609e+03 4.22120e-07
Step Time
61100 61.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35745e+01 1.71234e+02 4.94188e+01 3.80466e+01 -6.88542e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65494e+03 1.82733e+02 -1.83219e+02 -3.56728e+03 6.22857e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88503e+03 3.66298e+02 -6.51873e+03 9.20700e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.62165e+03 4.34675e-07
Step Time
61200 61.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.46334e+00 1.66875e+02 4.31941e+01 3.27580e+01 -6.73845e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63422e+03 1.37937e+02 -1.83219e+02 -3.53103e+03 6.11557e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90482e+03 3.85717e+02 -6.51910e+03 9.69512e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.23147e+03 3.88157e-07
Step Time
61300 61.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.63965e+01 1.64881e+02 5.76187e+01 4.25825e+01 -6.96199e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67357e+03 1.36491e+02 -1.83219e+02 -3.50717e+03 6.54395e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87752e+03 3.58978e+02 -6.51854e+03 9.02302e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.90206e+03 4.53081e-07
Step Time
61400 61.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.04480e+01 1.67904e+02 4.52691e+01 3.22498e+01 -6.70751e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63084e+03 8.35426e+01 -1.83219e+02 -3.45283e+03 6.40199e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87017e+03 3.51131e+02 -6.51903e+03 8.82578e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.70770e+03 4.48782e-07
Step Time
61500 61.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.41072e+01 1.80390e+02 3.96669e+01 2.73289e+01 -6.82408e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64708e+03 1.60396e+02 -1.83219e+02 -3.54849e+03 6.00824e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89364e+03 3.74810e+02 -6.51883e+03 9.42096e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.56041e+03 4.05634e-07
Step Time
61600 61.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97795e+01 1.69089e+02 6.27318e+01 4.91394e+01 -6.93462e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67176e+03 1.57978e+02 -1.83219e+02 -3.54560e+03 5.93234e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88947e+03 3.71000e+02 -6.51847e+03 9.32518e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.47196e+03 4.31207e-07
Step Time
61700 61.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.41198e+01 1.64548e+02 5.78361e+01 4.44061e+01 -6.98807e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67059e+03 1.56706e+02 -1.83219e+02 -3.54177e+03 5.49570e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90000e+03 3.80949e+02 -6.51905e+03 9.57526e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.24470e+03 4.68651e-07
Step Time
61800 61.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.33384e+01 1.79464e+02 4.92639e+01 3.52691e+01 -6.84352e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65007e+03 2.00178e+02 -1.83219e+02 -3.58966e+03 6.10567e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88123e+03 3.62701e+02 -6.51852e+03 9.11659e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.48595e+03 4.40346e-07
Step Time
61900 61.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.39458e+01 1.72708e+02 5.55998e+01 3.83080e+01 -6.86118e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65436e+03 1.56015e+02 -1.83219e+02 -3.55030e+03 6.44931e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88367e+03 3.64848e+02 -6.51882e+03 9.17057e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.04863e+03 4.19171e-07
Step Time
62000 62.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.02053e+01 1.63130e+02 5.08470e+01 3.35642e+01 -6.81776e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64203e+03 1.57566e+02 -1.83219e+02 -3.54324e+03 6.24819e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88751e+03 3.68950e+02 -6.51856e+03 9.27367e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27555e+03 4.67341e-07
Step Time
62100 62.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08868e+01 2.04604e+02 4.61137e+01 3.25121e+01 -6.80877e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64402e+03 1.60807e+02 -1.83219e+02 -3.58454e+03 6.34926e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89017e+03 3.71628e+02 -6.51855e+03 9.34097e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.26443e+03 4.13516e-07
Step Time
62200 62.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77945e+01 1.93317e+02 5.37173e+01 3.95564e+01 -6.91654e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66234e+03 1.90867e+02 -1.83219e+02 -3.59244e+03 6.49401e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88472e+03 3.66151e+02 -6.51857e+03 9.20331e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.22622e+03 4.33571e-07
Step Time
62300 62.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.10311e+01 1.57668e+02 4.58179e+01 3.14993e+01 -6.82797e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64453e+03 1.93730e+02 -1.83219e+02 -3.57890e+03 6.22070e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90153e+03 3.82883e+02 -6.51864e+03 9.62388e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.52726e+03 4.31517e-07
Step Time
62400 62.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73530e+01 1.69579e+02 4.20767e+01 3.13809e+01 -6.76738e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63892e+03 1.92690e+02 -1.83219e+02 -3.59422e+03 6.50965e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90495e+03 3.85951e+02 -6.51900e+03 9.70098e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.96060e+03 4.30372e-07
Step Time
62500 62.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.30106e+01 1.73779e+02 5.58809e+01 4.38767e+01 -6.87946e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65436e+03 1.48103e+02 -1.83219e+02 -3.54080e+03 5.66037e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88400e+03 3.65414e+02 -6.51859e+03 9.18480e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91854e+03 4.59308e-07
Step Time
62600 62.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.39996e+01 1.75201e+02 4.89999e+01 3.35508e+01 -6.85837e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65275e+03 1.51993e+02 -1.83219e+02 -3.51882e+03 6.06418e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86726e+03 3.49019e+02 -6.51825e+03 8.77269e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.07592e+03 4.13311e-07
Step Time
62700 62.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.56629e+01 2.01275e+02 5.42271e+01 3.98227e+01 -6.89469e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65833e+03 1.54507e+02 -1.83219e+02 -3.53999e+03 5.97238e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85322e+03 3.34616e+02 -6.51860e+03 8.41067e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55531e+03 4.15828e-07
Step Time
62800 62.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04798e+01 1.65115e+02 4.80488e+01 3.55028e+01 -6.77277e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63859e+03 1.67321e+02 -1.83219e+02 -3.55147e+03 6.00991e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88349e+03 3.64790e+02 -6.51870e+03 9.16910e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.76828e+03 4.45708e-07
Step Time
62900 62.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.50182e+01 1.64110e+02 4.73477e+01 3.02110e+01 -6.84599e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65287e+03 1.79678e+02 -1.83219e+02 -3.55138e+03 6.41181e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87383e+03 3.55157e+02 -6.51868e+03 8.92697e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.58665e+03 4.59998e-07
Step Time
63000 63.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.83457e+01 1.92575e+02 5.55226e+01 4.27826e+01 -6.88668e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65547e+03 1.68857e+02 -1.83219e+02 -3.57036e+03 6.31002e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87475e+03 3.56350e+02 -6.51840e+03 8.95697e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.33440e+03 4.50303e-07
Step Time
63100 63.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.36977e+01 1.57205e+02 4.51357e+01 3.90314e+01 -6.90312e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66926e+03 1.29284e+02 -1.83219e+02 -3.49523e+03 5.89941e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90126e+03 3.82109e+02 -6.51915e+03 9.60442e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.27313e+03 4.33620e-07
Step Time
63200 63.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63297e+01 1.63601e+02 5.50682e+01 4.09146e+01 -6.85435e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65334e+03 1.00201e+02 -1.83219e+02 -3.48608e+03 7.08394e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88254e+03 3.63898e+02 -6.51864e+03 9.14668e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.45946e+03 3.83020e-07
Step Time
63300 63.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.56676e+01 1.87352e+02 5.46659e+01 4.38252e+01 -6.93585e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66059e+03 1.51328e+02 -1.83219e+02 -3.55885e+03 6.27038e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88405e+03 3.65389e+02 -6.51866e+03 9.18417e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.06693e+03 4.44632e-07
Step Time
63400 63.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96999e+01 1.64359e+02 4.39305e+01 3.53858e+01 -6.78482e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64316e+03 1.62509e+02 -1.83219e+02 -3.55687e+03 6.38113e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90034e+03 3.81430e+02 -6.51891e+03 9.58736e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05096e+03 4.47098e-07
Step Time
63500 63.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.58028e+01 1.87794e+02 3.62698e+01 2.60389e+01 -6.78563e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64016e+03 1.48049e+02 -1.83219e+02 -3.53517e+03 5.86721e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88271e+03 3.64072e+02 -6.51864e+03 9.15104e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.14104e+03 4.26126e-07
Step Time
63600 63.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72801e+01 1.79186e+02 5.69721e+01 4.56280e+01 -6.92467e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66389e+03 1.36861e+02 -1.83219e+02 -3.53617e+03 6.35383e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89074e+03 3.71981e+02 -6.51876e+03 9.34985e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.10943e+03 4.41928e-07
Step Time
63700 63.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43596e+01 1.54343e+02 5.01192e+01 3.62910e+01 -6.86166e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65464e+03 1.54417e+02 -1.83219e+02 -3.52745e+03 6.25723e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89007e+03 3.71067e+02 -6.51901e+03 9.32688e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.85068e+03 4.65255e-07
Step Time
63800 63.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.30471e+01 1.81854e+02 5.37501e+01 3.92857e+01 -6.92813e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66138e+03 1.75791e+02 -1.83219e+02 -3.55477e+03 5.79599e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87460e+03 3.55970e+02 -6.51863e+03 8.94740e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.38714e+03 4.28748e-07
Step Time
63900 63.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.99981e+01 1.69040e+02 4.76489e+01 3.49455e+01 -6.83933e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65116e+03 1.47798e+02 -1.83219e+02 -3.53251e+03 6.07156e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89358e+03 3.74428e+02 -6.51915e+03 9.41135e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.83383e+03 4.77546e-07
Step Time
64000 64.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.16290e+01 1.50494e+02 4.77743e+01 3.79973e+01 -6.90894e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65716e+03 1.44777e+02 -1.83219e+02 -3.51425e+03 5.80761e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90079e+03 3.82047e+02 -6.51875e+03 9.60286e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.28088e+03 4.27365e-07
Step Time
64100 64.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.21778e+01 1.71842e+02 4.52505e+01 3.83369e+01 -6.84742e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64989e+03 1.41416e+02 -1.83219e+02 -3.52938e+03 5.85010e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89181e+03 3.72878e+02 -6.51893e+03 9.37239e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63385e+03 4.85016e-07
Step Time
64200 64.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.76925e+01 1.87375e+02 5.03364e+01 4.06557e+01 -6.89418e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65645e+03 1.46794e+02 -1.83219e+02 -3.54089e+03 6.15331e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88306e+03 3.64332e+02 -6.51873e+03 9.15759e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.25952e+03 4.53345e-07
Step Time
64300 64.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.10642e+01 1.74773e+02 4.50134e+01 3.70187e+01 -6.82901e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64539e+03 1.15510e+02 -1.83219e+02 -3.50896e+03 6.15389e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88948e+03 3.70629e+02 -6.51885e+03 9.31588e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.68426e+03 4.55037e-07
Step Time
64400 64.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90625e+01 1.53551e+02 5.08209e+01 3.68577e+01 -6.91293e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66244e+03 1.27163e+02 -1.83219e+02 -3.49386e+03 6.12239e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89775e+03 3.78715e+02 -6.51903e+03 9.51912e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89811e+03 4.46640e-07
Step Time
64500 64.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51919e+01 1.89103e+02 4.78287e+01 3.91351e+01 -6.92216e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66337e+03 1.84557e+02 -1.83219e+02 -3.58482e+03 6.04466e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89207e+03 3.73026e+02 -6.51905e+03 9.37610e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.50189e+03 4.32236e-07
Step Time
64600 64.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.02181e+01 1.60406e+02 4.82783e+01 3.50774e+01 -6.80686e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64500e+03 1.75026e+02 -1.83219e+02 -3.56993e+03 5.81280e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90782e+03 3.89062e+02 -6.51876e+03 9.77918e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.85141e+03 4.56784e-07
Step Time
64700 64.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.86715e+01 1.81052e+02 4.82861e+01 3.44194e+01 -6.90728e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65842e+03 1.69134e+02 -1.83219e+02 -3.55601e+03 5.92654e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88373e+03 3.64999e+02 -6.51873e+03 9.17435e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.25594e+03 3.87976e-07
Step Time
64800 64.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.17225e+01 1.77640e+02 5.28728e+01 4.19141e+01 -6.81268e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64472e+03 1.94342e+02 -1.83219e+02 -3.60898e+03 6.43503e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90089e+03 3.81681e+02 -6.51921e+03 9.59366e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.51877e+03 4.30913e-07
Step Time
64900 64.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.49948e+01 1.60253e+02 4.22186e+01 3.47908e+01 -6.85437e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65385e+03 1.60107e+02 -1.83219e+02 -3.52517e+03 5.76479e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88908e+03 3.70306e+02 -6.51877e+03 9.30774e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.61619e+03 4.22921e-07
Step Time
65000 65.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55612e+01 1.68560e+02 4.58287e+01 3.19873e+01 -6.78267e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64031e+03 2.03120e+02 -1.83219e+02 -3.57662e+03 5.82466e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88362e+03 3.64322e+02 -6.51930e+03 9.15735e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.80739e+03 3.93173e-07
Step Time
65100 65.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.71204e+01 1.97671e+02 5.47974e+01 3.80951e+01 -6.89422e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65778e+03 1.51286e+02 -1.83219e+02 -3.54634e+03 6.33212e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86194e+03 3.43758e+02 -6.51819e+03 8.64046e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15909e+03 4.28172e-07
Step Time
65200 65.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68111e+01 1.52150e+02 5.31446e+01 4.06466e+01 -6.81940e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64700e+03 1.22690e+02 -1.83219e+02 -3.50864e+03 6.08724e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89937e+03 3.80400e+02 -6.51897e+03 9.56148e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.19485e+03 4.59814e-07
Step Time
65300 65.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.25425e+01 1.84726e+02 4.50858e+01 3.09180e+01 -6.82896e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64954e+03 9.13010e+01 -1.83219e+02 -3.49050e+03 6.09791e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89454e+03 3.75571e+02 -6.51897e+03 9.44008e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82478e+03 4.26869e-07
Step Time
65400 65.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.55445e+01 1.90711e+02 4.35900e+01 3.50157e+01 -6.79931e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64513e+03 1.65892e+02 -1.83219e+02 -3.56567e+03 6.17140e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88835e+03 3.69546e+02 -6.51880e+03 9.28864e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.54344e+03 4.22120e-07
Step Time
65500 65.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.41445e+01 1.71349e+02 4.92022e+01 3.59369e+01 -6.88994e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65619e+03 1.83198e+02 -1.83219e+02 -3.56369e+03 5.50425e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89111e+03 3.72404e+02 -6.51871e+03 9.36048e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.39936e+03 4.42996e-07
Step Time
65600 65.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.53251e+01 1.59086e+02 4.64990e+01 3.78716e+01 -6.85671e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65215e+03 1.81175e+02 -1.83219e+02 -3.54219e+03 6.35430e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87092e+03 3.52217e+02 -6.51870e+03 8.85309e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.90275e+03 4.20028e-07
Step Time
65700 65.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94204e+01 2.20700e+02 3.63606e+01 2.18920e+01 -6.72930e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63305e+03 1.27435e+02 -1.83219e+02 -3.56284e+03 6.35759e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89645e+03 3.77813e+02 -6.51864e+03 9.49644e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.66140e+03 4.31697e-07
Step Time
65800 65.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.65341e+01 1.61581e+02 5.25651e+01 3.59816e+01 -6.88026e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65598e+03 1.34320e+02 -1.83219e+02 -3.49574e+03 6.09639e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86987e+03 3.51266e+02 -6.51861e+03 8.82917e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.60279e+03 4.06276e-07
Step Time
65900 65.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.39625e+01 1.66399e+02 4.36118e+01 2.87322e+01 -6.71364e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63201e+03 1.97000e+02 -1.83219e+02 -3.58500e+03 6.65014e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89073e+03 3.71724e+02 -6.51901e+03 9.34339e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.15013e+03 4.37068e-07
Step Time
66000 66.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.84998e+01 2.02138e+02 4.59884e+01 3.02763e+01 -6.88622e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65249e+03 1.15260e+02 -1.83219e+02 -3.53997e+03 6.16232e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89879e+03 3.80026e+02 -6.51876e+03 9.55206e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.20298e+03 4.32154e-07
Step Time
66100 66.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59887e+01 1.42999e+02 5.44230e+01 4.11216e+01 -6.80808e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64416e+03 9.95456e+01 -1.83219e+02 -3.46111e+03 6.47251e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87649e+03 3.57880e+02 -6.51861e+03 8.99541e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.61311e+03 4.24950e-07
Step Time
66200 66.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.62956e+01 1.67827e+02 4.92845e+01 3.73740e+01 -6.87452e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65351e+03 1.38133e+02 -1.83219e+02 -3.54122e+03 6.00873e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90582e+03 3.86904e+02 -6.51891e+03 9.72495e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.11452e+03 4.45914e-07
Step Time
66300 66.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.12047e+01 2.01418e+02 4.90465e+01 3.46506e+01 -6.80845e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64343e+03 1.26210e+02 -1.83219e+02 -3.55190e+03 6.36555e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88917e+03 3.70130e+02 -6.51904e+03 9.30331e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.47714e+03 4.33945e-07
Step Time
66400 66.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.12245e+01 1.80503e+02 5.93795e+01 4.53861e+01 -6.94855e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66983e+03 1.59205e+02 -1.83219e+02 -3.56449e+03 5.65811e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90221e+03 3.83490e+02 -6.51872e+03 9.63913e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.30902e+03 4.66344e-07
Step Time
66500 66.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.01248e+01 1.88072e+02 4.06332e+01 3.07843e+01 -6.78637e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64230e+03 1.48531e+02 -1.83219e+02 -3.53459e+03 5.84418e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88031e+03 3.61736e+02 -6.51857e+03 9.09234e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.00582e+03 3.98374e-07
Step Time
66600 66.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67762e+01 1.73929e+02 4.31597e+01 3.49284e+01 -6.81025e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64578e+03 1.61023e+02 -1.83219e+02 -3.55122e+03 6.02737e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89694e+03 3.77753e+02 -6.51919e+03 9.49494e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05153e+03 4.60733e-07
Step Time
66700 66.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90599e+01 1.68647e+02 5.41672e+01 4.25022e+01 -6.94617e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66280e+03 2.06364e+02 -1.83219e+02 -3.57667e+03 6.06566e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87824e+03 3.59503e+02 -6.51874e+03 9.03622e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.74552e+03 4.30831e-07
Step Time
66800 66.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.88485e+01 1.82163e+02 4.59120e+01 3.80730e+01 -6.77820e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63974e+03 1.41470e+02 -1.83219e+02 -3.53715e+03 6.07200e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87969e+03 3.60960e+02 -6.51873e+03 9.07283e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22732e+03 4.11962e-07
Step Time
66900 66.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91291e+01 1.59025e+02 4.99573e+01 3.88195e+01 -6.84843e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65033e+03 1.26456e+02 -1.83219e+02 -3.48394e+03 5.68900e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87406e+03 3.55230e+02 -6.51883e+03 8.92882e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53070e+03 4.20330e-07
Step Time
67000 67.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.35853e+01 1.73180e+02 4.85092e+01 3.59512e+01 -6.82801e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64933e+03 9.55412e+01 -1.83219e+02 -3.47587e+03 6.18737e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86661e+03 3.48006e+02 -6.51860e+03 8.74722e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22049e+03 4.34237e-07
Step Time
67100 67.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04038e+01 1.90520e+02 5.36499e+01 3.91959e+01 -6.86799e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65226e+03 1.31325e+02 -1.83219e+02 -3.51031e+03 5.91604e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85840e+03 3.40002e+02 -6.51840e+03 8.54606e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.68081e+03 4.37536e-07
Step Time
67200 67.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.41868e+01 1.63143e+02 5.04085e+01 4.20113e+01 -6.86091e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65446e+03 1.41075e+02 -1.83219e+02 -3.51299e+03 5.83270e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87838e+03 3.59517e+02 -6.51886e+03 9.03657e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.52080e+03 4.12987e-07
Step Time
67300 67.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93972e+01 1.93971e+02 4.35432e+01 3.30799e+01 -6.82638e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64566e+03 1.99387e+02 -1.83219e+02 -3.58764e+03 5.75062e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87646e+03 3.57818e+02 -6.51864e+03 8.99387e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98504e+03 4.19658e-07
Step Time
67400 67.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.67658e+01 1.88536e+02 4.28648e+01 3.45122e+01 -6.84852e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65133e+03 1.51882e+02 -1.83219e+02 -3.54917e+03 5.83534e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88766e+03 3.68977e+02 -6.51868e+03 9.27434e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.47554e+03 4.56259e-07
Step Time
67500 67.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86821e+01 1.77334e+02 4.05930e+01 3.11046e+01 -6.84005e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64920e+03 1.54908e+02 -1.83219e+02 -3.54227e+03 6.37918e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89512e+03 3.76316e+02 -6.51880e+03 9.45881e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.33603e+03 4.34643e-07
Step Time
67600 67.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.48519e+01 1.94533e+02 3.99192e+01 3.12392e+01 -6.78279e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63854e+03 1.25941e+02 -1.83219e+02 -3.53875e+03 6.15520e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88925e+03 3.70783e+02 -6.51847e+03 9.31973e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63506e+03 4.78564e-07
Step Time
67700 67.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65947e+01 1.74066e+02 4.69843e+01 3.76794e+01 -6.81007e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64552e+03 1.39102e+02 -1.83219e+02 -3.53509e+03 6.39936e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89222e+03 3.73281e+02 -6.51894e+03 9.38252e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12583e+03 4.53625e-07
Step Time
67800 67.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.24401e+01 1.63097e+02 4.63363e+01 3.84675e+01 -6.91502e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66191e+03 1.29664e+02 -1.83219e+02 -3.49099e+03 6.41907e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86884e+03 3.50325e+02 -6.51852e+03 8.80552e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.21802e+03 4.25265e-07
Step Time
67900 67.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.36242e+01 1.67214e+02 5.50741e+01 3.78651e+01 -6.81665e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64685e+03 1.24794e+02 -1.83219e+02 -3.50840e+03 6.10741e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87564e+03 3.57144e+02 -6.51850e+03 8.97691e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.25067e+03 4.45519e-07
Step Time
68000 68.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.69252e+01 2.00627e+02 3.29612e+01 2.26871e+01 -6.75882e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63462e+03 1.25268e+02 -1.83219e+02 -3.52323e+03 6.01374e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87922e+03 3.60541e+02 -6.51868e+03 9.06230e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82623e+03 4.30028e-07
Step Time
68100 68.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87639e+01 1.60376e+02 5.51520e+01 4.17308e+01 -6.85582e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66167e+03 1.31112e+02 -1.83219e+02 -3.48986e+03 6.46661e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86980e+03 3.51230e+02 -6.51858e+03 8.82826e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.33179e+03 4.69282e-07
Step Time
68200 68.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.52621e+01 1.93676e+02 5.40291e+01 3.47448e+01 -6.84942e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64966e+03 1.10800e+02 -1.83219e+02 -3.51782e+03 6.58746e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87316e+03 3.54390e+02 -6.51877e+03 8.90769e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.95833e+03 4.20983e-07
Step Time
68300 68.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73468e+01 1.90427e+02 3.62173e+01 2.57094e+01 -6.74099e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63372e+03 1.46731e+02 -1.83219e+02 -3.55506e+03 6.27819e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89953e+03 3.80711e+02 -6.51882e+03 9.56929e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.09777e+03 4.37665e-07
Step Time
68400 68.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.38644e+01 1.61084e+02 4.44577e+01 3.14069e+01 -6.84411e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65009e+03 9.53679e+01 -1.83219e+02 -3.47353e+03 6.65883e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88091e+03 3.62530e+02 -6.51838e+03 9.11230e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.61522e+03 4.09422e-07
Step Time
68500 68.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.36785e+01 1.97953e+02 3.87722e+01 2.78801e+01 -6.72587e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62938e+03 1.63017e+02 -1.83219e+02 -3.56708e+03 6.09264e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88418e+03 3.65437e+02 -6.51874e+03 9.18537e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.97417e+03 4.05060e-07
Step Time
68600 68.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.66898e+01 1.87494e+02 3.97815e+01 3.40182e+01 -6.88094e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65805e+03 1.71140e+02 -1.83219e+02 -3.55426e+03 6.60911e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87720e+03 3.58794e+02 -6.51840e+03 9.01838e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.63738e+03 4.22871e-07
Step Time
68700 68.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82541e+01 1.90622e+02 4.36818e+01 3.41584e+01 -6.76443e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63595e+03 1.71943e+02 -1.83219e+02 -3.58577e+03 6.43405e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88870e+03 3.70401e+02 -6.51830e+03 9.31015e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.50806e+03 4.22771e-07
Step Time
68800 68.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.38679e+01 1.63323e+02 4.93867e+01 4.48142e+01 -6.90960e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65985e+03 1.60793e+02 -1.83219e+02 -3.55715e+03 6.27260e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90222e+03 3.83168e+02 -6.51905e+03 9.63104e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.19300e+03 4.14044e-07
Step Time
68900 68.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.19480e+01 1.72897e+02 5.02317e+01 4.06203e+01 -6.87853e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65768e+03 1.41921e+02 -1.83219e+02 -3.49575e+03 6.22355e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85368e+03 3.35410e+02 -6.51827e+03 8.43063e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22358e+03 4.10522e-07
Step Time
69000 69.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.38009e+01 1.79494e+02 4.29340e+01 3.50742e+01 -6.91077e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65779e+03 1.56568e+02 -1.83219e+02 -3.53282e+03 6.38403e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87904e+03 3.60429e+02 -6.51861e+03 9.05948e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.60053e+03 4.53392e-07
Step Time
69100 69.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37108e+01 1.98521e+02 3.77068e+01 2.47152e+01 -6.71448e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63290e+03 1.56467e+02 -1.83219e+02 -3.55567e+03 6.05648e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88681e+03 3.68013e+02 -6.51879e+03 9.25011e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.61220e+03 4.25944e-07
Step Time
69200 69.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.28401e+01 1.83273e+02 4.14167e+01 3.02271e+01 -6.84526e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64863e+03 1.31692e+02 -1.83219e+02 -3.51347e+03 6.10915e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88162e+03 3.62905e+02 -6.51871e+03 9.12173e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.47315e+03 4.49347e-07
Step Time
69300 69.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.57693e+01 1.63027e+02 4.15778e+01 3.01157e+01 -6.78083e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63644e+03 1.10789e+02 -1.83219e+02 -3.48057e+03 5.98096e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88592e+03 3.67099e+02 -6.51882e+03 9.22714e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.99227e+03 3.87266e-07
Step Time
69400 69.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.37846e+01 1.82082e+02 4.75179e+01 3.46781e+01 -6.87065e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65868e+03 1.49138e+02 -1.83219e+02 -3.50652e+03 6.34367e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85465e+03 3.35936e+02 -6.51871e+03 8.44385e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51083e+03 4.33294e-07
Step Time
69500 69.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08184e+01 2.02680e+02 4.01231e+01 2.82747e+01 -6.76304e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63492e+03 1.44133e+02 -1.83219e+02 -3.58009e+03 6.12675e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90769e+03 3.88927e+02 -6.51877e+03 9.77579e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.40323e+03 4.34497e-07
Step Time
69600 69.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.82810e+01 1.35857e+02 5.56604e+01 4.20384e+01 -6.95269e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66737e+03 1.57817e+02 -1.83219e+02 -3.50065e+03 5.83938e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88015e+03 3.61263e+02 -6.51888e+03 9.08046e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.17526e+03 4.32659e-07
Step Time
69700 69.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.50257e+01 1.76076e+02 5.21620e+01 3.90983e+01 -6.83938e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65106e+03 1.55974e+02 -1.83219e+02 -3.57328e+03 5.62516e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90981e+03 3.90648e+02 -6.51917e+03 9.81905e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.25099e+03 4.46988e-07
Step Time
69800 69.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.72201e+01 2.16269e+02 4.82638e+01 3.56897e+01 -6.92252e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66018e+03 1.50858e+02 -1.83219e+02 -3.55270e+03 5.56334e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86908e+03 3.50388e+02 -6.51870e+03 8.80711e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.57499e+03 4.19474e-07
Step Time
69900 69.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.57784e+01 1.92602e+02 4.11228e+01 3.01162e+01 -6.80371e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64420e+03 1.73000e+02 -1.83219e+02 -3.55204e+03 6.06971e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86294e+03 3.44520e+02 -6.51842e+03 8.65960e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.87117e+03 4.37552e-07
Step Time
70000 70.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.13456e+01 1.82147e+02 4.24270e+01 3.09276e+01 -6.82568e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64704e+03 1.32176e+02 -1.83219e+02 -3.52747e+03 5.81542e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89738e+03 3.78230e+02 -6.51915e+03 9.50693e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03192e+03 4.21920e-07
Step Time
70100 70.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.88650e+01 1.54986e+02 5.73178e+01 3.97137e+01 -6.92994e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66297e+03 1.01475e+02 -1.83219e+02 -3.47434e+03 5.55384e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88956e+03 3.70383e+02 -6.51918e+03 9.30968e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.87061e+03 4.56969e-07
Step Time
70200 70.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87066e+01 1.82901e+02 3.88350e+01 3.00631e+01 -6.76953e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63795e+03 1.71102e+02 -1.83219e+02 -3.54901e+03 6.14595e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87389e+03 3.55166e+02 -6.51872e+03 8.92720e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.07514e+03 4.60916e-07
Step Time
70300 70.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.40445e+01 1.79113e+02 4.09679e+01 3.83719e+01 -6.91975e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66047e+03 1.72038e+02 -1.83219e+02 -3.58733e+03 6.17870e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91161e+03 3.92667e+02 -6.51894e+03 9.86979e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.17875e+03 4.61405e-07
Step Time
70400 70.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.93246e+01 1.83700e+02 4.00933e+01 3.15851e+01 -6.77884e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63894e+03 1.49356e+02 -1.83219e+02 -3.53790e+03 6.41910e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87859e+03 3.59970e+02 -6.51862e+03 9.04794e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.13700e+03 4.42056e-07
Step Time
70500 70.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.05778e+01 1.82240e+02 3.60482e+01 3.00128e+01 -6.88366e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65295e+03 1.43944e+02 -1.83219e+02 -3.52327e+03 5.75518e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87595e+03 3.57082e+02 -6.51887e+03 8.97535e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-8.93989e+02 4.46972e-07
Step Time
70600 70.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.39212e+01 1.86842e+02 4.04681e+01 3.37864e+01 -6.73140e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63338e+03 1.57812e+02 -1.83219e+02 -3.53386e+03 5.88728e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86549e+03 3.46908e+02 -6.51858e+03 8.71964e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.53349e+03 4.48137e-07
Step Time
70700 70.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.14678e+01 1.57423e+02 4.72763e+01 3.85441e+01 -6.97072e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66840e+03 1.49776e+02 -1.83219e+02 -3.52096e+03 5.68714e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89819e+03 3.79277e+02 -6.51891e+03 9.53323e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.45789e+03 4.48405e-07
Step Time
70800 70.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73221e+01 1.87102e+02 4.66372e+01 3.89330e+01 -6.79281e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64517e+03 9.65898e+01 -1.83219e+02 -3.48382e+03 5.85852e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87384e+03 3.55133e+02 -6.51870e+03 8.92636e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.32130e+03 4.35906e-07
Step Time
70900 70.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.71846e+01 1.86771e+02 4.46129e+01 3.62236e+01 -6.88171e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65959e+03 9.21123e+01 -1.83219e+02 -3.46510e+03 5.96190e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86826e+03 3.49656e+02 -6.51861e+03 8.78871e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.96060e+03 4.33018e-07
Step Time
71000 71.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.40149e+01 1.68482e+02 5.11184e+01 3.68009e+01 -6.83856e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64679e+03 1.40607e+02 -1.83219e+02 -3.51462e+03 6.08871e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87956e+03 3.60902e+02 -6.51866e+03 9.07138e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.87748e+03 4.40794e-07
Step Time
71100 71.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.59598e+01 1.92272e+02 4.47669e+01 2.96872e+01 -6.80784e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64676e+03 1.35565e+02 -1.83219e+02 -3.53807e+03 6.39748e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88263e+03 3.63810e+02 -6.51882e+03 9.14447e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.71557e+03 4.15963e-07
Step Time
71200 71.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96258e+01 1.86197e+02 4.61089e+01 4.01429e+01 -6.87978e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65709e+03 1.14144e+02 -1.83219e+02 -3.49420e+03 5.46381e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88053e+03 3.61772e+02 -6.51875e+03 9.09325e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.99532e+03 4.14282e-07
Step Time
71300 71.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.25485e+01 1.71030e+02 4.65287e+01 3.88884e+01 -6.87558e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65682e+03 1.16828e+02 -1.83219e+02 -3.48784e+03 5.72120e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88172e+03 3.63047e+02 -6.51868e+03 9.12529e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.94791e+03 4.48452e-07
Step Time
71400 71.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.13038e+01 1.88648e+02 4.51840e+01 3.56074e+01 -6.88241e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65727e+03 6.89600e+01 -1.83219e+02 -3.44141e+03 5.69585e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87212e+03 3.53374e+02 -6.51875e+03 8.88216e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.24016e+03 4.15285e-07
Step Time
71500 71.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.57640e+01 1.69240e+02 4.56531e+01 3.73809e+01 -6.75962e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63784e+03 6.75239e+01 -1.83219e+02 -3.45144e+03 5.68058e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88689e+03 3.68361e+02 -6.51853e+03 9.25885e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.43854e+03 4.13618e-07
Step Time
71600 71.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.71027e+01 1.61329e+02 5.30422e+01 4.10653e+01 -6.90539e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65846e+03 1.27868e+02 -1.83219e+02 -3.51650e+03 5.98738e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89480e+03 3.75815e+02 -6.51899e+03 9.44622e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.97120e+03 4.26341e-07
Step Time
71700 71.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63797e+01 1.69284e+02 5.59720e+01 4.24482e+01 -6.87653e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65529e+03 1.17078e+02 -1.83219e+02 -3.50498e+03 6.50292e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88417e+03 3.65427e+02 -6.51875e+03 9.18511e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27174e+03 4.40666e-07
Step Time
71800 71.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87650e+01 1.70523e+02 4.02405e+01 3.40596e+01 -6.81851e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64505e+03 1.43498e+02 -1.83219e+02 -3.52854e+03 6.18813e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89466e+03 3.75726e+02 -6.51894e+03 9.44398e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.30481e+03 4.27925e-07
Step Time
71900 71.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.54262e+01 1.69656e+02 5.05682e+01 4.31989e+01 -6.96625e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66648e+03 8.07181e+01 -1.83219e+02 -3.45938e+03 6.17609e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88472e+03 3.66014e+02 -6.51870e+03 9.19986e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03729e+03 4.22654e-07
Step Time
72000 72.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.01565e+01 1.69031e+02 4.74986e+01 3.59511e+01 -6.86127e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65609e+03 9.67848e+01 -1.83219e+02 -3.49088e+03 5.84982e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90913e+03 3.89745e+02 -6.51938e+03 9.79635e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.77344e+03 3.92617e-07
Step Time
72100 72.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.44176e+01 1.66408e+02 4.07892e+01 3.20561e+01 -6.89291e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65935e+03 1.21003e+02 -1.83219e+02 -3.48195e+03 5.27017e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89404e+03 3.75123e+02 -6.51891e+03 9.42881e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79235e+03 4.46056e-07
Step Time
72200 72.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.99640e+01 1.71256e+02 5.00491e+01 3.96609e+01 -6.84886e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65017e+03 1.23732e+02 -1.83219e+02 -3.51822e+03 5.22485e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90155e+03 3.82465e+02 -6.51909e+03 9.61336e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.68352e+03 4.78239e-07
Step Time
72300 72.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.20606e+01 2.02252e+02 3.96512e+01 2.74087e+01 -6.82870e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64804e+03 1.54167e+02 -1.83219e+02 -3.55626e+03 5.59219e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89288e+03 3.74035e+02 -6.51884e+03 9.40149e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.65477e+03 4.05651e-07
Step Time
72400 72.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79763e+01 1.61445e+02 4.48443e+01 3.50469e+01 -6.81352e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64680e+03 1.00149e+02 -1.83219e+02 -3.46342e+03 5.94673e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87131e+03 3.52529e+02 -6.51879e+03 8.86092e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.95692e+03 4.75134e-07
Step Time
72500 72.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.23278e+01 1.70432e+02 4.83572e+01 3.70325e+01 -6.86262e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65057e+03 1.45185e+02 -1.83219e+02 -3.50953e+03 5.98898e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86696e+03 3.48144e+02 -6.51881e+03 8.75070e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53577e+03 4.44949e-07
Step Time
72600 72.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67690e+01 2.02074e+02 4.42762e+01 3.46815e+01 -6.82094e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64619e+03 1.19427e+02 -1.83219e+02 -3.52507e+03 5.96996e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88438e+03 3.65459e+02 -6.51892e+03 9.18591e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.95208e+03 4.15149e-07
Step Time
72700 72.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.95777e+01 1.93384e+02 4.56503e+01 3.23726e+01 -6.87460e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65632e+03 1.43722e+02 -1.83219e+02 -3.52615e+03 5.60145e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88185e+03 3.63283e+02 -6.51857e+03 9.13122e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.28945e+03 4.07316e-07
Step Time
72800 72.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.56927e+01 1.55444e+02 4.84401e+01 3.92467e+01 -6.91063e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65753e+03 1.20209e+02 -1.83219e+02 -3.47681e+03 5.91065e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87633e+03 3.57337e+02 -6.51899e+03 8.98178e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.68270e+03 4.35113e-07
Step Time
72900 72.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.88355e+01 1.74998e+02 4.37573e+01 3.52666e+01 -6.81345e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64392e+03 1.20990e+02 -1.83219e+02 -3.50776e+03 5.80682e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88980e+03 3.71173e+02 -6.51863e+03 9.32954e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.58776e+03 4.24751e-07
Step Time
73000 73.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96568e+01 1.75796e+02 4.78102e+01 3.72417e+01 -6.86232e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65436e+03 1.26184e+02 -1.83219e+02 -3.51076e+03 5.60316e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89248e+03 3.73669e+02 -6.51881e+03 9.39227e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.41716e+03 4.40698e-07
Step Time
73100 73.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.37221e+01 1.56314e+02 5.09828e+01 4.18648e+01 -6.82328e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64485e+03 1.74073e+02 -1.83219e+02 -3.55509e+03 5.19337e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90109e+03 3.82168e+02 -6.51892e+03 9.60591e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.94823e+03 4.65784e-07
Step Time
73200 73.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.89919e+01 1.78341e+02 4.68318e+01 3.94630e+01 -6.91037e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65920e+03 1.04514e+02 -1.83219e+02 -3.50025e+03 5.46110e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89682e+03 3.78269e+02 -6.51855e+03 9.50791e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.61446e+03 3.92851e-07
Step Time
73300 73.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87803e+01 1.87240e+02 4.59032e+01 3.77063e+01 -6.84369e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65045e+03 1.39150e+02 -1.83219e+02 -3.53764e+03 5.96452e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88973e+03 3.70969e+02 -6.51876e+03 9.32442e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53127e+03 4.33034e-07
Step Time
73400 73.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.52569e+01 1.77409e+02 4.95472e+01 3.45776e+01 -6.81920e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64602e+03 1.64322e+02 -1.83219e+02 -3.56802e+03 5.94109e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89355e+03 3.74690e+02 -6.51886e+03 9.41794e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.19998e+03 4.15845e-07
Step Time
73500 73.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.64473e+01 1.87430e+02 3.78025e+01 2.64774e+01 -6.77599e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63987e+03 1.58389e+02 -1.83219e+02 -3.54204e+03 6.02431e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88511e+03 3.66402e+02 -6.51871e+03 9.20962e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.90841e+03 4.18700e-07
Step Time
73600 73.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.10843e+01 1.65455e+02 6.44804e+01 4.70608e+01 -6.95077e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67318e+03 1.61945e+02 -1.83219e+02 -3.54040e+03 6.43637e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87936e+03 3.60478e+02 -6.51889e+03 9.06073e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51259e+03 4.49033e-07
Step Time
73700 73.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.27636e+01 1.80870e+02 4.09195e+01 3.56664e+01 -6.83484e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64743e+03 1.25939e+02 -1.83219e+02 -3.52330e+03 6.26599e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89196e+03 3.73335e+02 -6.51863e+03 9.38388e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.39659e+03 4.56552e-07
Step Time
73800 73.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.90659e+01 1.63753e+02 4.80289e+01 3.54641e+01 -6.86186e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65353e+03 7.36680e+01 -1.83219e+02 -3.46701e+03 5.81657e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90248e+03 3.83718e+02 -6.51876e+03 9.64485e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.26815e+03 4.19927e-07
Step Time
73900 73.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43800e+01 1.86644e+02 4.57622e+01 3.50875e+01 -6.82966e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64942e+03 1.31218e+02 -1.83219e+02 -3.53492e+03 6.17332e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88956e+03 3.70634e+02 -6.51893e+03 9.31598e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.02198e+03 4.19574e-07
Step Time
74000 74.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.53204e+01 1.83774e+02 4.50295e+01 3.56739e+01 -6.78367e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64216e+03 1.85317e+02 -1.83219e+02 -3.55704e+03 6.81692e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85592e+03 3.37309e+02 -6.51862e+03 8.47837e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.27140e+03 3.97559e-07
Step Time
74100 74.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.34981e+01 1.69531e+02 4.02556e+01 3.28464e+01 -6.82369e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64996e+03 9.85052e+01 -1.83219e+02 -3.47465e+03 6.00495e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88997e+03 3.70954e+02 -6.51901e+03 9.32404e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.21819e+03 4.61344e-07
Step Time
74200 74.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.63787e+01 1.68663e+02 4.89244e+01 3.69649e+01 -6.89745e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66117e+03 1.00863e+02 -1.83219e+02 -3.46048e+03 6.75057e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86247e+03 3.43706e+02 -6.51876e+03 8.63916e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98660e+03 4.07056e-07
Step Time
74300 74.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.66432e+01 1.76171e+02 4.39090e+01 3.17979e+01 -6.80989e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64638e+03 8.98885e+01 -1.83219e+02 -3.47678e+03 5.99922e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88479e+03 3.66229e+02 -6.51856e+03 9.20528e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.40090e+03 4.26853e-07
Step Time
74400 74.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.71603e+01 1.60150e+02 5.34095e+01 4.30117e+01 -6.89509e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65791e+03 1.26291e+02 -1.83219e+02 -3.52077e+03 5.95455e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89922e+03 3.80221e+02 -6.51900e+03 9.55695e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98971e+03 4.56444e-07
Step Time
74500 74.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.69928e+01 1.69704e+02 4.98504e+01 3.99445e+01 -6.85528e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65596e+03 1.52120e+02 -1.83219e+02 -3.53928e+03 6.39522e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88275e+03 3.63904e+02 -6.51884e+03 9.14683e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.38367e+03 4.68501e-07
Step Time
74600 74.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.80820e+01 1.80246e+02 5.27323e+01 4.05930e+01 -6.88047e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65545e+03 1.61165e+02 -1.83219e+02 -3.56254e+03 6.20897e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88318e+03 3.64843e+02 -6.51834e+03 9.17044e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15012e+03 4.61467e-07
Step Time
74700 74.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.98938e+01 1.70940e+02 4.74261e+01 3.58943e+01 -6.88921e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65645e+03 1.71262e+02 -1.83219e+02 -3.54280e+03 5.70930e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87685e+03 3.58121e+02 -6.51873e+03 9.00147e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.38838e+03 4.08232e-07
Step Time
74800 74.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.53328e+01 1.66720e+02 4.78013e+01 3.15433e+01 -6.76616e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64040e+03 1.65154e+02 -1.83219e+02 -3.56542e+03 5.99724e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89928e+03 3.80498e+02 -6.51878e+03 9.56393e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.71396e+03 4.43949e-07
Step Time
74900 74.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.96640e+01 1.67434e+02 5.73287e+01 4.69652e+01 -6.92846e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66110e+03 2.12884e+02 -1.83219e+02 -3.58586e+03 5.84426e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86439e+03 3.45715e+02 -6.51867e+03 8.68966e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.16607e+03 4.13959e-07
Step Time
75000 75.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.77406e+01 1.70926e+02 4.71915e+01 3.71836e+01 -6.86408e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65634e+03 1.29281e+02 -1.83219e+02 -3.49105e+03 5.74138e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86773e+03 3.49201e+02 -6.51853e+03 8.77728e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.00376e+03 4.39288e-07
Step Time
75100 75.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.46304e+01 1.61870e+02 4.37987e+01 2.73810e+01 -6.83246e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64976e+03 1.35821e+02 -1.83219e+02 -3.49167e+03 5.80536e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87992e+03 3.61149e+02 -6.51878e+03 9.07759e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.85522e+03 4.21903e-07
Step Time
75200 75.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.32535e+01 1.76125e+02 4.50854e+01 3.63353e+01 -6.84730e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64841e+03 1.62134e+02 -1.83219e+02 -3.55399e+03 6.55505e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88399e+03 3.65195e+02 -6.51879e+03 9.17928e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.48572e+03 4.37939e-07
Step Time
75300 75.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.48892e+01 1.78598e+02 5.14856e+01 4.25718e+01 -6.90116e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66543e+03 1.48705e+02 -1.83219e+02 -3.55004e+03 5.59515e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90338e+03 3.84440e+02 -6.51894e+03 9.66302e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.26497e+03 3.96334e-07
Step Time
75400 75.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96743e+01 1.72300e+02 4.05084e+01 2.93600e+01 -6.76592e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63672e+03 1.08205e+02 -1.83219e+02 -3.50014e+03 5.93662e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89743e+03 3.78435e+02 -6.51900e+03 9.51207e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.41790e+03 4.51303e-07
Step Time
75500 75.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94052e+01 1.86078e+02 4.28939e+01 2.94784e+01 -6.76483e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63608e+03 1.41641e+02 -1.83219e+02 -3.53612e+03 6.17733e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88091e+03 3.62098e+02 -6.51881e+03 9.10143e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.84705e+03 4.36520e-07
Step Time
75600 75.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.49125e+01 1.53136e+02 6.13712e+01 4.58503e+01 -6.91155e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66385e+03 1.37862e+02 -1.83219e+02 -3.51484e+03 6.19755e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88371e+03 3.64652e+02 -6.51906e+03 9.16564e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.51575e+03 4.32138e-07
Step Time
75700 75.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73600e+01 1.66530e+02 5.08272e+01 3.47459e+01 -6.80443e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64212e+03 1.00203e+02 -1.83219e+02 -3.48089e+03 6.20634e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88129e+03 3.62305e+02 -6.51899e+03 9.10664e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.67871e+03 4.59507e-07
Step Time
75800 75.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97469e+01 1.52987e+02 4.28301e+01 3.02249e+01 -6.71836e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62841e+03 9.74599e+01 -1.83219e+02 -3.46552e+03 5.83808e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88223e+03 3.63137e+02 -6.51910e+03 9.12755e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56535e+03 4.49629e-07
Step Time
75900 75.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.02604e+01 1.59729e+02 5.84321e+01 4.52504e+01 -6.97867e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67303e+03 1.80707e+02 -1.83219e+02 -3.56043e+03 5.69432e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90233e+03 3.83535e+02 -6.51880e+03 9.64026e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.42893e+03 4.38759e-07
Step Time
76000 76.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35491e+01 1.79430e+02 4.34311e+01 3.72222e+01 -6.81507e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64356e+03 2.35767e+02 -1.83219e+02 -3.64637e+03 6.30536e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89751e+03 3.78538e+02 -6.51897e+03 9.51466e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.16738e+03 4.25248e-07
Step Time
76100 76.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.13963e+01 1.88819e+02 4.69195e+01 3.54611e+01 -6.83051e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64473e+03 1.77212e+02 -1.83219e+02 -3.57003e+03 5.96035e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87540e+03 3.56667e+02 -6.51874e+03 8.96492e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.06870e+03 4.41258e-07
Step Time
76200 76.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94735e+01 1.77028e+02 4.88576e+01 3.56274e+01 -6.82148e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64934e+03 1.49422e+02 -1.83219e+02 -3.52828e+03 6.18971e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87535e+03 3.56375e+02 -6.51898e+03 8.95759e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.58159e+03 4.82991e-07
Step Time
76300 76.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.15924e+01 1.57365e+02 4.94133e+01 3.89583e+01 -6.85889e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65121e+03 1.60221e+02 -1.83219e+02 -3.53024e+03 6.02635e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88372e+03 3.64839e+02 -6.51888e+03 9.17034e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.03448e+03 4.33197e-07
Step Time
76400 76.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.21646e+01 1.81163e+02 4.98062e+01 4.07063e+01 -6.86512e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65515e+03 1.47580e+02 -1.83219e+02 -3.56368e+03 6.04682e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90703e+03 3.87883e+02 -6.51915e+03 9.74955e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91026e+03 4.39657e-07
Step Time
76500 76.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.04068e+01 1.73352e+02 4.20989e+01 3.21282e+01 -6.78673e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64164e+03 1.17972e+02 -1.83219e+02 -3.51002e+03 6.20243e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88368e+03 3.64860e+02 -6.51882e+03 9.17085e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.41166e+03 4.02301e-07
Step Time
76600 76.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86308e+01 1.59633e+02 4.71477e+01 3.50238e+01 -6.80901e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64373e+03 1.04014e+02 -1.83219e+02 -3.47701e+03 5.77695e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88855e+03 3.69733e+02 -6.51882e+03 9.29334e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.67572e+03 4.45803e-07
Step Time
76700 76.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.61448e+01 1.79147e+02 4.99809e+01 4.04558e+01 -6.89771e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65573e+03 1.06396e+02 -1.83219e+02 -3.50667e+03 5.75273e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89287e+03 3.73800e+02 -6.51907e+03 9.39556e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.77210e+03 4.56012e-07
Step Time
76800 76.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.44454e+01 1.61104e+02 4.77198e+01 3.67622e+01 -6.79504e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64154e+03 1.43123e+02 -1.83219e+02 -3.52357e+03 6.04834e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88149e+03 3.62774e+02 -6.51871e+03 9.11844e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03680e+03 4.37230e-07
Step Time
76900 76.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.78809e+01 1.77544e+02 4.71278e+01 3.38872e+01 -6.82779e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64712e+03 1.95527e+02 -1.83219e+02 -3.58408e+03 6.07927e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87849e+03 3.59697e+02 -6.51879e+03 9.04108e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.16838e+03 4.05007e-07
Step Time
77000 77.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.49937e+01 1.77838e+02 4.56674e+01 3.74068e+01 -6.88444e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65540e+03 1.75907e+02 -1.83219e+02 -3.57971e+03 6.14244e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90198e+03 3.83035e+02 -6.51894e+03 9.62770e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.11486e+03 4.42088e-07
Step Time
77100 77.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35351e+01 1.71214e+02 4.82464e+01 3.79631e+01 -6.80565e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64385e+03 1.53777e+02 -1.83219e+02 -3.54444e+03 5.45200e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88906e+03 3.70479e+02 -6.51858e+03 9.31209e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.83219e+03 4.52146e-07
Step Time
77200 77.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.96062e+01 1.71888e+02 4.88397e+01 3.68638e+01 -6.90683e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65891e+03 1.21157e+02 -1.83219e+02 -3.52107e+03 6.05896e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90116e+03 3.82262e+02 -6.51890e+03 9.60827e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.95878e+03 4.19356e-07
Step Time
77300 77.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.27967e+01 1.70622e+02 4.86552e+01 3.93884e+01 -6.84555e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64941e+03 1.41232e+02 -1.83219e+02 -3.53231e+03 6.35680e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88552e+03 3.66672e+02 -6.51885e+03 9.21641e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.09289e+03 4.12458e-07
Step Time
77400 77.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.33880e+01 1.76927e+02 3.37470e+01 2.29350e+01 -6.77822e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63989e+03 2.02173e+02 -1.83219e+02 -3.57488e+03 6.20887e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88351e+03 3.64497e+02 -6.51901e+03 9.16173e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.09187e+03 4.40730e-07
Step Time
77500 77.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05393e+01 1.81434e+02 5.75919e+01 4.68523e+01 -6.89721e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65759e+03 1.85045e+02 -1.83219e+02 -3.61232e+03 6.11370e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90742e+03 3.88576e+02 -6.51885e+03 9.76697e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.16812e+03 3.97027e-07
Step Time
77600 77.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.41161e+01 1.66417e+02 3.89062e+01 3.31680e+01 -6.82838e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64547e+03 1.64760e+02 -1.83219e+02 -3.55178e+03 6.46052e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89532e+03 3.76430e+02 -6.51889e+03 9.46167e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.02145e+03 4.41274e-07
Step Time
77700 77.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.21951e+01 1.80975e+02 5.06390e+01 3.66320e+01 -6.82429e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64535e+03 2.00328e+02 -1.83219e+02 -3.61101e+03 5.77493e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89788e+03 3.79088e+02 -6.51879e+03 9.52848e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.37315e+03 4.04502e-07
Step Time
77800 77.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.15002e+01 1.69234e+02 4.71805e+01 3.55299e+01 -6.86734e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65810e+03 1.83648e+02 -1.83219e+02 -3.57199e+03 6.09069e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89218e+03 3.73386e+02 -6.51880e+03 9.38516e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.60709e+03 4.17182e-07
Step Time
77900 77.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.73764e+01 1.57609e+02 4.48580e+01 3.43790e+01 -6.77771e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63991e+03 1.54749e+02 -1.83219e+02 -3.56184e+03 5.73824e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91539e+03 3.96767e+02 -6.51863e+03 9.97286e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.93700e+03 3.93961e-07
Step Time
78000 78.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.59009e+01 1.79149e+02 4.18263e+01 3.18209e+01 -6.80024e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64293e+03 1.47630e+02 -1.83219e+02 -3.56185e+03 5.91013e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90936e+03 3.90690e+02 -6.51867e+03 9.82011e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.45968e+03 4.53516e-07
Step Time
78100 78.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.09400e+01 1.73705e+02 4.61986e+01 3.39743e+01 -6.82727e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65336e+03 1.25765e+02 -1.83219e+02 -3.50439e+03 6.05229e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88669e+03 3.67834e+02 -6.51886e+03 9.24562e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.95357e+03 4.30372e-07
Step Time
78200 78.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79631e+01 1.74381e+02 4.83710e+01 3.41022e+01 -6.84322e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64818e+03 1.39568e+02 -1.83219e+02 -3.52748e+03 6.15284e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87982e+03 3.60817e+02 -6.51900e+03 9.06924e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.14515e+03 4.46514e-07
Step Time
78300 78.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.32940e+01 1.89101e+02 4.25439e+01 2.76090e+01 -6.76045e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63482e+03 1.90032e+02 -1.83219e+02 -3.60986e+03 5.99801e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90209e+03 3.83135e+02 -6.51896e+03 9.63022e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.75916e+03 4.40122e-07
Step Time
78400 78.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.97269e+01 1.76027e+02 4.11271e+01 3.03178e+01 -6.80673e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65129e+03 1.68198e+02 -1.83219e+02 -3.54892e+03 6.24803e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88235e+03 3.63786e+02 -6.51856e+03 9.14386e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.96647e+03 4.35841e-07
Step Time
78500 78.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.21991e+01 1.82792e+02 4.40463e+01 3.49001e+01 -6.86270e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65410e+03 1.66167e+02 -1.83219e+02 -3.55262e+03 5.70613e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88963e+03 3.71103e+02 -6.51853e+03 9.32777e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82324e+03 4.40250e-07
Step Time
78600 78.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.20630e+01 1.96638e+02 5.91809e+01 4.39583e+01 -6.91808e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66378e+03 1.95575e+02 -1.83219e+02 -3.62373e+03 6.10358e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89919e+03 3.80506e+02 -6.51868e+03 9.56413e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.82192e+03 4.59400e-07
Step Time
78700 78.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.92117e+01 1.64874e+02 3.95746e+01 2.72851e+01 -6.76428e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63983e+03 1.68725e+02 -1.83219e+02 -3.55636e+03 5.99642e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90654e+03 3.87465e+02 -6.51907e+03 9.73905e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04717e+03 4.54649e-07
Step Time
78800 78.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.91810e+01 1.79569e+02 4.82862e+01 4.00508e+01 -6.85188e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65100e+03 1.37079e+02 -1.83219e+02 -3.56122e+03 6.28258e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90530e+03 3.86487e+02 -6.51881e+03 9.71446e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.42439e+03 4.77502e-07
Step Time
78900 78.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.10210e+01 1.86239e+02 5.26227e+01 4.42654e+01 -6.82115e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64816e+03 1.70357e+02 -1.83219e+02 -3.58295e+03 6.15343e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88511e+03 3.66738e+02 -6.51837e+03 9.21806e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.42158e+03 4.25314e-07
Step Time
79000 79.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.04066e+01 1.85131e+02 4.95369e+01 3.65444e+01 -6.97137e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67426e+03 1.50142e+02 -1.83219e+02 -3.55575e+03 5.88484e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90959e+03 3.90493e+02 -6.51910e+03 9.81514e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.69718e+03 4.43330e-07
Step Time
79100 79.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65937e+01 1.85057e+02 3.76432e+01 3.15242e+01 -6.66974e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62306e+03 1.49056e+02 -1.83219e+02 -3.54892e+03 6.88237e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87317e+03 3.54611e+02 -6.51856e+03 8.91325e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.53786e+03 4.65860e-07
Step Time
79200 79.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35751e+01 1.94620e+02 5.66105e+01 4.27782e+01 -6.96061e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67045e+03 1.33242e+02 -1.83219e+02 -3.56420e+03 6.34952e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91051e+03 3.91605e+02 -6.51890e+03 9.84312e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.07079e+03 3.93550e-07
Step Time
79300 79.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.76290e+01 1.67168e+02 3.99878e+01 2.97699e+01 -6.72219e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63493e+03 1.82423e+02 -1.83219e+02 -3.57904e+03 6.26582e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90427e+03 3.85299e+02 -6.51897e+03 9.68461e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.72422e+03 4.33717e-07
Step Time
79400 79.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.68153e+01 1.86168e+02 4.37912e+01 2.83164e+01 -6.77336e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63816e+03 1.98333e+02 -1.83219e+02 -3.60829e+03 5.83451e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89468e+03 3.75763e+02 -6.51892e+03 9.44491e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.41394e+03 4.42279e-07
Step Time
79500 79.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.70677e+01 1.88936e+02 5.30541e+01 4.35105e+01 -6.88860e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66359e+03 1.45111e+02 -1.83219e+02 -3.56321e+03 6.13817e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89785e+03 3.78948e+02 -6.51890e+03 9.52497e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.57303e+03 4.14911e-07
Step Time
79600 79.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.09669e+01 1.60253e+02 5.91518e+01 4.20890e+01 -6.89108e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66331e+03 1.29554e+02 -1.83219e+02 -3.51469e+03 6.06469e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89544e+03 3.76630e+02 -6.51881e+03 9.46669e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89719e+03 4.53796e-07
Step Time
79700 79.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.49042e+01 1.83510e+02 3.93762e+01 2.98400e+01 -6.78457e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64309e+03 1.78561e+02 -1.83219e+02 -3.58513e+03 6.42501e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89778e+03 3.78550e+02 -6.51923e+03 9.51496e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.35205e+03 4.19373e-07
Step Time
79800 79.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.28977e+01 1.75456e+02 5.68076e+01 4.02286e+01 -6.88681e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66312e+03 1.63385e+02 -1.83219e+02 -3.56366e+03 5.96128e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89850e+03 3.79536e+02 -6.51896e+03 9.53974e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.03561e+03 4.56784e-07
Step Time
79900 79.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79368e+01 1.70895e+02 5.39225e+01 4.44612e+01 -6.89399e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65631e+03 1.10481e+02 -1.83219e+02 -3.51098e+03 6.08620e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88884e+03 3.70152e+02 -6.51869e+03 9.30388e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.81149e+03 4.36875e-07
Step Time
80000 80.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.32837e+01 1.76220e+02 5.48855e+01 3.99937e+01 -6.87634e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66134e+03 1.18273e+02 -1.83219e+02 -3.50901e+03 6.00152e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88777e+03 3.69281e+02 -6.51849e+03 9.28198e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.30977e+03 4.55377e-07
Step Time
80100 80.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.28531e+01 1.78860e+02 4.77422e+01 3.63604e+01 -6.83035e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65321e+03 1.70636e+02 -1.83219e+02 -3.60380e+03 5.41193e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92649e+03 4.07351e+02 -6.51914e+03 1.02389e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.73987e+03 4.44616e-07
Step Time
80200 80.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.14110e+01 1.94849e+02 5.16572e+01 3.38169e+01 -6.83113e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64593e+03 2.18422e+02 -1.83219e+02 -3.63021e+03 6.16099e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88442e+03 3.66066e+02 -6.51835e+03 9.20118e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63132e+03 4.14589e-07
Step Time
80300 80.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.50420e+01 1.71834e+02 5.90122e+01 4.74637e+01 -6.86917e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66121e+03 1.78727e+02 -1.83219e+02 -3.56243e+03 5.39523e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87770e+03 3.59279e+02 -6.51842e+03 9.03057e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.67968e+03 4.32611e-07
Step Time
80400 80.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.35624e+01 1.77212e+02 4.62792e+01 3.43370e+01 -6.84408e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65084e+03 1.70483e+02 -1.83219e+02 -3.57389e+03 5.76728e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90525e+03 3.86392e+02 -6.51886e+03 9.71207e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.33867e+03 4.50663e-07
Step Time
80500 80.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.40896e+01 1.98219e+02 4.76465e+01 3.77261e+01 -6.83766e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64598e+03 1.99541e+02 -1.83219e+02 -3.62738e+03 5.96670e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89652e+03 3.78110e+02 -6.51841e+03 9.50391e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.94482e+03 4.80695e-07
Step Time
80600 80.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70013e+01 1.84474e+02 4.93387e+01 4.23425e+01 -6.83187e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65390e+03 1.38827e+02 -1.83219e+02 -3.53323e+03 6.01097e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88509e+03 3.66667e+02 -6.51843e+03 9.21627e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.37931e+03 3.90078e-07
Step Time
80700 80.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.99261e+01 1.71556e+02 5.16760e+01 3.73344e+01 -6.91707e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65910e+03 1.22193e+02 -1.83219e+02 -3.52419e+03 6.18106e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89893e+03 3.80172e+02 -6.51875e+03 9.55573e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.53278e+03 4.25762e-07
Step Time
80800 80.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.85111e+01 1.79297e+02 5.48145e+01 4.33993e+01 -6.86830e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65380e+03 1.48799e+02 -1.83219e+02 -3.54339e+03 6.28066e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87964e+03 3.61258e+02 -6.51838e+03 9.08033e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56320e+03 4.48011e-07
Step Time
80900 80.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.66591e+01 1.81680e+02 5.01010e+01 3.19848e+01 -6.80990e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64799e+03 1.59764e+02 -1.83219e+02 -3.58600e+03 6.46884e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90914e+03 3.90445e+02 -6.51870e+03 9.81395e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.67682e+03 4.53283e-07
Step Time
81000 81.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00458e+01 1.83187e+02 6.52301e+01 4.52085e+01 -6.93114e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66467e+03 1.26924e+02 -1.83219e+02 -3.54162e+03 5.99844e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89585e+03 3.77068e+02 -6.51879e+03 9.47771e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.25278e+03 4.80196e-07
Step Time
81100 81.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51308e+01 1.67320e+02 4.88153e+01 3.63651e+01 -6.83840e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64794e+03 1.88846e+02 -1.83219e+02 -3.58770e+03 5.79323e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90129e+03 3.82355e+02 -6.51894e+03 9.61059e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.96750e+03 4.46435e-07
Step Time
81200 81.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91940e+01 1.91295e+02 3.66889e+01 2.72000e+01 -6.81095e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64800e+03 1.53726e+02 -1.83219e+02 -3.55251e+03 5.16662e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91077e+03 3.91937e+02 -6.51883e+03 9.85146e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98630e+03 4.68245e-07
Step Time
81300 81.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.19089e+01 2.08895e+02 3.52764e+01 2.69870e+01 -6.77889e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63809e+03 1.91739e+02 -1.83219e+02 -3.61956e+03 5.76995e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90514e+03 3.86612e+02 -6.51853e+03 9.71760e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.13761e+03 4.62915e-07
Step Time
81400 81.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.80786e+01 1.68580e+02 5.33314e+01 3.93019e+01 -6.94381e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66439e+03 1.78871e+02 -1.83219e+02 -3.57840e+03 5.80377e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90675e+03 3.87661e+02 -6.51909e+03 9.74398e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.51262e+03 4.66994e-07
Step Time
81500 81.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91141e+01 1.78571e+02 3.64485e+01 3.06096e+01 -6.73244e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63573e+03 1.56288e+02 -1.83219e+02 -3.56095e+03 5.99525e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90565e+03 3.87122e+02 -6.51853e+03 9.73043e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.85716e+03 4.38341e-07
Step Time
81600 81.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.40360e+01 1.80808e+02 4.51519e+01 3.29527e+01 -6.91265e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65973e+03 1.07860e+02 -1.83219e+02 -3.51019e+03 5.98201e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89943e+03 3.80614e+02 -6.51881e+03 9.56684e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.09369e+03 4.37971e-07
Step Time
81700 81.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.92454e+01 1.66943e+02 5.96863e+01 4.08560e+01 -6.80070e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64443e+03 1.15908e+02 -1.83219e+02 -3.53316e+03 5.86173e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90636e+03 3.87348e+02 -6.51901e+03 9.73610e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.80509e+03 4.05425e-07
Step Time
81800 81.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.09015e+01 1.84582e+02 4.63501e+01 3.32220e+01 -6.95971e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66806e+03 1.79191e+02 -1.83219e+02 -3.56433e+03 5.92409e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88908e+03 3.70279e+02 -6.51880e+03 9.30708e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-8.87833e+02 4.21769e-07
Step Time
81900 81.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.57839e+01 1.57348e+02 5.50545e+01 4.38536e+01 -6.80984e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64601e+03 2.22464e+02 -1.83219e+02 -3.64623e+03 6.14828e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92628e+03 4.07347e+02 -6.51893e+03 1.02388e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.35343e+03 4.29126e-07
Step Time
82000 82.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.48318e+01 1.93424e+02 4.73643e+01 3.56971e+01 -6.87239e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65538e+03 2.32808e+02 -1.83219e+02 -3.67876e+03 6.15816e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92852e+03 4.09621e+02 -6.51890e+03 1.02960e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.95736e+02 4.37842e-07
Step Time
82100 82.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60056e+01 1.71941e+02 4.30594e+01 3.75980e+01 -6.81363e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64207e+03 1.83725e+02 -1.83219e+02 -3.58788e+03 6.09307e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90672e+03 3.87867e+02 -6.51886e+03 9.74914e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.91131e+03 4.66752e-07
Step Time
82200 82.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.57890e+01 1.59761e+02 6.27710e+01 4.42227e+01 -6.90505e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66383e+03 1.04478e+02 -1.83219e+02 -3.49871e+03 5.73400e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89830e+03 3.79449e+02 -6.51885e+03 9.53757e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.59425e+03 4.15896e-07
Step Time
82300 82.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81727e+01 2.05410e+02 4.61831e+01 3.73681e+01 -6.87143e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65173e+03 1.28015e+02 -1.83219e+02 -3.54798e+03 5.41126e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90054e+03 3.81755e+02 -6.51878e+03 9.59553e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.60672e+03 4.30765e-07
Step Time
82400 82.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.56345e+01 1.63107e+02 5.84441e+01 4.24046e+01 -6.81406e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64852e+03 1.38915e+02 -1.83219e+02 -3.53141e+03 6.36463e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88780e+03 3.69159e+02 -6.51865e+03 9.27893e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98546e+03 4.39256e-07
Step Time
82500 82.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.03725e+01 1.50412e+02 4.91346e+01 3.62565e+01 -6.88757e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65417e+03 1.02503e+02 -1.83219e+02 -3.47573e+03 6.56314e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89570e+03 3.76419e+02 -6.51928e+03 9.46140e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.13440e+03 4.28221e-07
Step Time
82600 82.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.48339e+01 1.79724e+02 6.04596e+01 4.90513e+01 -6.87211e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65551e+03 1.27056e+02 -1.83219e+02 -3.56526e+03 6.57579e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90398e+03 3.85217e+02 -6.51876e+03 9.68254e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.60829e+03 4.57847e-07
Step Time
82700 82.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79191e+01 1.72443e+02 4.70553e+01 3.63957e+01 -6.90716e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66607e+03 1.77819e+02 -1.83219e+02 -3.54942e+03 5.89500e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88503e+03 3.66091e+02 -6.51894e+03 9.20180e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.95659e+03 4.50444e-07
Step Time
82800 82.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.80831e+01 1.63232e+02 4.66010e+01 3.69180e+01 -6.83687e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64494e+03 1.77597e+02 -1.83219e+02 -3.58261e+03 5.71095e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90806e+03 3.89354e+02 -6.51871e+03 9.78653e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.15634e+03 4.52053e-07
Step Time
82900 82.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.57506e+01 1.86607e+02 4.20014e+01 3.73707e+01 -6.82604e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64794e+03 1.62251e+02 -1.83219e+02 -3.58058e+03 5.86437e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90594e+03 3.87301e+02 -6.51863e+03 9.73491e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.72091e+03 4.38646e-07
Step Time
83000 83.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.07049e+01 1.57379e+02 5.55709e+01 4.18714e+01 -6.86063e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65448e+03 1.69903e+02 -1.83219e+02 -3.53349e+03 6.25319e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87009e+03 3.51262e+02 -6.51883e+03 8.82907e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.75244e+03 4.28370e-07
Step Time
83100 83.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.60656e+01 1.68640e+02 4.56681e+01 3.57119e+01 -6.88315e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65063e+03 1.49184e+02 -1.83219e+02 -3.53322e+03 5.72681e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90141e+03 3.82588e+02 -6.51882e+03 9.61647e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.06614e+03 4.00386e-07
Step Time
83200 83.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.61601e+01 1.87573e+02 3.87336e+01 2.91039e+01 -6.75203e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63967e+03 1.75519e+02 -1.83219e+02 -3.57942e+03 5.49619e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90701e+03 3.87957e+02 -6.51905e+03 9.75140e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.44787e+03 4.06848e-07
Step Time
83300 83.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.54638e+01 1.77355e+02 4.76336e+01 3.80318e+01 -6.94695e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66918e+03 1.72363e+02 -1.83219e+02 -3.57516e+03 5.52483e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91842e+03 3.99602e+02 -6.51881e+03 1.00441e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.87948e+03 4.67265e-07
Step Time
83400 83.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.29882e+01 1.63833e+02 5.43925e+01 4.09418e+01 -6.90209e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65915e+03 1.55160e+02 -1.83219e+02 -3.53676e+03 5.77434e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89097e+03 3.72248e+02 -6.51872e+03 9.35657e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.66045e+03 4.07990e-07
Step Time
83500 83.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51231e+01 1.85275e+02 6.06991e+01 4.05068e+01 -6.95431e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67373e+03 1.58227e+02 -1.83219e+02 -3.55891e+03 6.06444e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89234e+03 3.73704e+02 -6.51863e+03 9.39315e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.14179e+03 4.71739e-07
Step Time
83600 83.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.60427e+01 1.64138e+02 5.21585e+01 3.60622e+01 -6.91370e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65561e+03 1.48179e+02 -1.83219e+02 -3.53259e+03 6.40172e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88773e+03 3.68883e+02 -6.51885e+03 9.27198e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.14433e+03 4.27760e-07
Step Time
83700 83.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.96613e+01 1.76689e+02 3.37244e+01 2.37013e+01 -6.71959e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63161e+03 1.40282e+02 -1.83219e+02 -3.51262e+03 6.40191e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87609e+03 3.57514e+02 -6.51858e+03 8.98622e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.54335e+03 4.43933e-07
Step Time
83800 83.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.30039e+01 1.73213e+02 5.90720e+01 4.53294e+01 -6.95655e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66976e+03 1.56533e+02 -1.83219e+02 -3.56616e+03 5.84059e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91055e+03 3.91507e+02 -6.51904e+03 9.84065e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.59938e+03 4.12236e-07
Step Time
83900 83.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.38585e+01 1.61878e+02 5.89341e+01 4.31056e+01 -6.88197e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66166e+03 2.01875e+02 -1.83219e+02 -3.59475e+03 5.54583e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91140e+03 3.92229e+02 -6.51917e+03 9.85878e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53321e+03 4.30929e-07
Step Time
84000 84.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.47751e+01 1.89291e+02 3.45555e+01 2.93650e+01 -6.80055e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64244e+03 1.72743e+02 -1.83219e+02 -3.55818e+03 5.80903e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88181e+03 3.62882e+02 -6.51893e+03 9.12114e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.81509e+03 4.18599e-07
Step Time
84100 84.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.30590e+01 1.77030e+02 5.76801e+01 4.53639e+01 -6.90488e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65684e+03 1.76272e+02 -1.83219e+02 -3.57356e+03 6.17531e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88937e+03 3.70494e+02 -6.51888e+03 9.31248e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.37220e+03 4.25364e-07
Step Time
84200 84.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.03464e+01 1.67915e+02 4.67498e+01 3.09527e+01 -6.81630e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64945e+03 1.35846e+02 -1.83219e+02 -3.51537e+03 5.71169e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88593e+03 3.66954e+02 -6.51897e+03 9.22351e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.61101e+03 4.31534e-07
Step Time
84300 84.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.70021e+01 1.71278e+02 6.09383e+01 4.03560e+01 -6.89550e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65868e+03 2.25126e+02 -1.83219e+02 -3.62856e+03 5.90880e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89357e+03 3.74795e+02 -6.51878e+03 9.42057e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.53731e+03 3.96761e-07
Step Time
84400 84.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.15922e+01 1.86101e+02 4.23090e+01 2.79405e+01 -6.83208e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64605e+03 1.76825e+02 -1.83219e+02 -3.58073e+03 6.13246e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90074e+03 3.81995e+02 -6.51875e+03 9.60156e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55690e+03 4.54587e-07
Step Time
84500 84.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.74288e+01 1.82336e+02 3.75100e+01 2.96435e+01 -6.77718e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64382e+03 1.26248e+02 -1.83219e+02 -3.51429e+03 5.67138e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89822e+03 3.79400e+02 -6.51883e+03 9.53632e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.68044e+03 4.15947e-07
Step Time
84600 84.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.67001e+01 1.66148e+02 5.68753e+01 4.05830e+01 -7.00273e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67164e+03 1.55514e+02 -1.83219e+02 -3.53550e+03 6.05170e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89103e+03 3.72205e+02 -6.51883e+03 9.35547e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.70939e+03 4.37681e-07
Step Time
84700 84.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.67684e+01 1.93066e+02 4.69785e+01 3.44217e+01 -6.76975e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64022e+03 1.78513e+02 -1.83219e+02 -3.58957e+03 5.79474e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89208e+03 3.73341e+02 -6.51874e+03 9.38404e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.17193e+03 4.20749e-07
Step Time
84800 84.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.50124e+01 1.73937e+02 4.63286e+01 3.54596e+01 -6.88556e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65715e+03 1.93800e+02 -1.83219e+02 -3.58685e+03 5.88204e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90075e+03 3.81718e+02 -6.51903e+03 9.59459e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.45429e+03 4.04049e-07
Step Time
84900 84.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.04934e+01 1.59286e+02 5.21451e+01 4.03201e+01 -6.83891e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65221e+03 1.32680e+02 -1.83219e+02 -3.50119e+03 6.22733e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87625e+03 3.57824e+02 -6.51843e+03 8.99401e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.67802e+03 4.34837e-07
Step Time
85000 85.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05572e+01 1.78912e+02 3.60291e+01 2.85598e+01 -6.79084e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63849e+03 1.25859e+02 -1.83219e+02 -3.53169e+03 5.55985e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91467e+03 3.95866e+02 -6.51880e+03 9.95020e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.96559e+03 4.38855e-07
Step Time
85100 85.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.64484e+01 1.74288e+02 4.98022e+01 4.31357e+01 -6.94014e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66434e+03 1.38127e+02 -1.83219e+02 -3.53186e+03 6.11679e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89339e+03 3.74703e+02 -6.51869e+03 9.41826e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.01633e+03 4.12970e-07
Step Time
85200 85.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73965e+01 1.69334e+02 4.78048e+01 4.15567e+01 -6.82317e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64406e+03 1.21778e+02 -1.83219e+02 -3.52038e+03 5.88338e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89778e+03 3.78856e+02 -6.51892e+03 9.52264e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.24304e+03 4.14911e-07
Step Time
85300 85.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.26989e+01 1.68940e+02 5.03438e+01 4.20446e+01 -6.94908e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66521e+03 1.33449e+02 -1.83219e+02 -3.48888e+03 5.67959e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86999e+03 3.51471e+02 -6.51851e+03 8.83432e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.30452e+03 4.32154e-07
Step Time
85400 85.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73990e+01 1.65689e+02 4.12829e+01 3.84187e+01 -6.83131e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65288e+03 1.11281e+02 -1.83219e+02 -3.50330e+03 6.02779e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91188e+03 3.92709e+02 -6.51917e+03 9.87084e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.04484e+03 4.52240e-07
Step Time
85500 85.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.65402e+01 1.81881e+02 5.09357e+01 4.39472e+01 -6.83825e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64648e+03 1.45341e+02 -1.83219e+02 -3.57619e+03 5.75863e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90649e+03 3.88104e+02 -6.51839e+03 9.75510e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.83445e+03 4.87263e-07
Step Time
85600 85.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.42135e+01 1.78739e+02 5.01561e+01 3.52501e+01 -6.89030e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66213e+03 2.42921e+02 -1.83219e+02 -3.63007e+03 6.48150e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88621e+03 3.67462e+02 -6.51875e+03 9.23625e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.13103e+03 4.04590e-07
Step Time
85700 85.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.58848e+01 1.81910e+02 4.86124e+01 3.79137e+01 -6.84923e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65377e+03 1.87230e+02 -1.83219e+02 -3.59636e+03 6.00847e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89856e+03 3.79714e+02 -6.51884e+03 9.54423e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.02289e+03 4.24335e-07
Step Time
85800 85.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63156e+01 1.71593e+02 4.88601e+01 4.22912e+01 -6.86476e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64918e+03 1.36121e+02 -1.83219e+02 -3.52743e+03 6.45888e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88692e+03 3.68097e+02 -6.51882e+03 9.25223e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.27797e+03 4.31272e-07
Step Time
85900 85.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.21757e+01 1.73345e+02 3.58992e+01 2.83075e+01 -6.82696e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65278e+03 1.51167e+02 -1.83219e+02 -3.53864e+03 5.96413e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91093e+03 3.91739e+02 -6.51919e+03 9.84648e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.40688e+03 4.71440e-07
Step Time
86000 86.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91847e+01 1.76990e+02 4.74830e+01 3.74591e+01 -6.87846e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65334e+03 8.70765e+01 -1.83219e+02 -3.46405e+03 6.12765e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87801e+03 3.59063e+02 -6.51895e+03 9.02516e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.39824e+03 4.46498e-07
Step Time
86100 86.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.07524e+01 1.51570e+02 6.04673e+01 5.13195e+01 -6.96066e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66500e+03 1.26349e+02 -1.83219e+02 -3.50960e+03 5.94862e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89483e+03 3.75710e+02 -6.51912e+03 9.44358e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.06030e+03 4.42056e-07
Step Time
86200 86.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.71789e+01 1.94483e+02 4.15501e+01 3.32415e+01 -6.79372e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64962e+03 1.56221e+02 -1.83219e+02 -3.58017e+03 6.53457e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90178e+03 3.82926e+02 -6.51886e+03 9.62495e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.82871e+03 4.36197e-07
Step Time
86300 86.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70942e+01 1.73708e+02 4.73009e+01 3.54445e+01 -6.73207e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62997e+03 1.75590e+02 -1.83219e+02 -3.57436e+03 5.58261e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88931e+03 3.70532e+02 -6.51878e+03 9.31344e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.17787e+03 4.50303e-07
Step Time
86400 86.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.66628e+01 1.64663e+02 5.22044e+01 3.84450e+01 -6.90908e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65971e+03 1.22184e+02 -1.83219e+02 -3.50905e+03 6.03978e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89433e+03 3.75092e+02 -6.51924e+03 9.42804e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.21107e+03 4.24717e-07
Step Time
86500 86.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.86912e+01 2.07199e+02 3.40550e+01 2.50864e+01 -6.73156e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63392e+03 1.31312e+02 -1.83219e+02 -3.54564e+03 5.90910e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89408e+03 3.75449e+02 -6.51863e+03 9.43702e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04767e+03 4.23171e-07
Step Time
86600 86.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05754e+01 1.67495e+02 4.01364e+01 3.12356e+01 -6.78662e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64160e+03 1.80508e+02 -1.83219e+02 -3.56235e+03 5.77562e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89625e+03 3.77185e+02 -6.51907e+03 9.48064e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.96589e+03 4.43918e-07
Step Time
86700 86.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90512e+01 1.95663e+02 5.78103e+01 4.17410e+01 -6.84471e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65103e+03 1.76154e+02 -1.83219e+02 -3.58582e+03 6.32535e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87324e+03 3.54707e+02 -6.51853e+03 8.91567e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.38339e+03 4.47224e-07
Step Time
86800 86.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.99354e+01 1.63881e+02 5.46112e+01 4.03591e+01 -6.90781e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65630e+03 1.58107e+02 -1.83219e+02 -3.54958e+03 5.78016e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90130e+03 3.82218e+02 -6.51909e+03 9.60715e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.86390e+03 4.58124e-07
Step Time
86900 86.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.23482e+01 1.47089e+02 5.51801e+01 4.13123e+01 -6.91033e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66066e+03 1.48474e+02 -1.83219e+02 -3.51474e+03 5.35994e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89752e+03 3.78770e+02 -6.51875e+03 9.52050e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.79694e+03 4.33961e-07
Step Time
87000 87.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.36196e+01 2.08025e+02 5.97156e+01 4.06595e+01 -6.87361e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65850e+03 1.69401e+02 -1.83219e+02 -3.60354e+03 6.27425e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88797e+03 3.69546e+02 -6.51842e+03 9.28865e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.67625e+03 4.72292e-07
Step Time
87100 87.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.44187e+01 1.50589e+02 5.69784e+01 4.68697e+01 -6.85002e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65009e+03 1.59559e+02 -1.83219e+02 -3.55605e+03 5.62148e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91158e+03 3.92723e+02 -6.51886e+03 9.87121e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.68002e+03 4.57123e-07
Step Time
87200 87.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.86040e+01 1.75447e+02 5.59541e+01 4.93802e+01 -6.95346e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66589e+03 1.19167e+02 -1.83219e+02 -3.50785e+03 6.18448e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87351e+03 3.55010e+02 -6.51850e+03 8.92327e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.36701e+03 4.29372e-07
Step Time
87300 87.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82318e+01 1.63520e+02 6.04064e+01 5.00492e+01 -6.98359e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67225e+03 1.02284e+02 -1.83219e+02 -3.48537e+03 5.86184e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89472e+03 3.75675e+02 -6.51904e+03 9.44271e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.64551e+03 4.89371e-07
Step Time
87400 87.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.97254e+01 1.64659e+02 4.07743e+01 3.35088e+01 -6.84885e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64672e+03 1.04209e+02 -1.83219e+02 -3.47707e+03 6.23319e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88865e+03 3.69453e+02 -6.51919e+03 9.28631e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.89176e+03 4.39064e-07
Step Time
87500 87.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.62185e+01 1.71870e+02 4.52432e+01 3.68633e+01 -6.81997e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64624e+03 1.09933e+02 -1.83219e+02 -3.49015e+03 5.73596e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88894e+03 3.70075e+02 -6.51886e+03 9.30194e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.24146e+03 4.35291e-07
Step Time
87600 87.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.46079e+01 1.79088e+02 4.86550e+01 3.96766e+01 -6.87523e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65386e+03 1.63432e+02 -1.83219e+02 -3.56638e+03 5.74071e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90747e+03 3.88374e+02 -6.51910e+03 9.76189e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.22840e+03 4.42948e-07
Step Time
87700 87.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00528e+01 1.77427e+02 4.80053e+01 3.74377e+01 -6.82692e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64808e+03 1.93492e+02 -1.83219e+02 -3.59770e+03 6.66237e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89278e+03 3.73842e+02 -6.51894e+03 9.39662e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.49082e+03 4.25430e-07
Step Time
87800 87.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.59796e+01 1.43733e+02 5.86617e+01 4.91130e+01 -6.93623e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66299e+03 1.80480e+02 -1.83219e+02 -3.54280e+03 5.91500e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88883e+03 3.69743e+02 -6.51909e+03 9.29359e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.33887e+03 4.76556e-07
Step Time
87900 87.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.75132e+01 1.71818e+02 4.04570e+01 2.66602e+01 -6.79988e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64240e+03 1.52403e+02 -1.83219e+02 -3.54741e+03 5.85972e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91238e+03 3.92964e+02 -6.51942e+03 9.87727e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.30548e+03 4.38710e-07
Step Time
88000 88.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.78561e+01 1.74314e+02 5.84528e+01 5.03546e+01 -6.89720e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65612e+03 1.26831e+02 -1.83219e+02 -3.53935e+03 6.09789e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89680e+03 3.77945e+02 -6.51885e+03 9.49977e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12151e+03 4.44140e-07
Step Time
88100 88.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.55924e+01 1.60542e+02 4.83322e+01 3.66529e+01 -6.87559e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65686e+03 1.86144e+02 -1.83219e+02 -3.56974e+03 5.78716e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90156e+03 3.82530e+02 -6.51903e+03 9.61499e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.90036e+03 4.35145e-07
Step Time
88200 88.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.14209e+01 1.59388e+02 5.15162e+01 4.26675e+01 -6.95128e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66460e+03 2.02295e+02 -1.83219e+02 -3.58658e+03 5.68022e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90726e+03 3.88265e+02 -6.51899e+03 9.75915e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15408e+03 4.57401e-07
Step Time
88300 88.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.32232e+01 1.73980e+02 4.84258e+01 3.75178e+01 -6.81126e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64481e+03 1.97408e+02 -1.83219e+02 -3.61494e+03 5.62764e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91295e+03 3.94029e+02 -6.51892e+03 9.90404e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.40467e+03 4.30438e-07
Step Time
88400 88.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.50524e+01 1.65654e+02 5.38153e+01 4.48703e+01 -7.01349e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67693e+03 1.95987e+02 -1.83219e+02 -3.57228e+03 5.79925e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89607e+03 3.77124e+02 -6.51895e+03 9.47911e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.68864e+03 4.64739e-07
Step Time
88500 88.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58351e+01 1.67283e+02 5.23819e+01 4.80193e+01 -6.80458e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64158e+03 1.36908e+02 -1.83219e+02 -3.54675e+03 5.99741e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89795e+03 3.78992e+02 -6.51896e+03 9.52607e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.63022e+03 4.54122e-07
Step Time
88600 88.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.75961e+01 1.81111e+02 4.50782e+01 3.93389e+01 -6.94916e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66255e+03 1.35259e+02 -1.83219e+02 -3.53502e+03 5.69147e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90243e+03 3.83513e+02 -6.51892e+03 9.63970e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.72850e+03 3.85259e-07
Step Time
88700 88.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.62333e+01 1.63870e+02 5.22854e+01 3.88468e+01 -6.74204e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63501e+03 1.93673e+02 -1.83219e+02 -3.58381e+03 5.71981e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88668e+03 3.67912e+02 -6.51877e+03 9.24757e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04364e+03 4.51694e-07
Step Time
88800 88.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.40154e+01 1.82030e+02 5.11870e+01 3.93465e+01 -7.03756e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67787e+03 1.51567e+02 -1.83219e+02 -3.53961e+03 6.08822e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88871e+03 3.69819e+02 -6.51889e+03 9.29551e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-7.19626e+02 3.93353e-07
Step Time
88900 88.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.78279e+01 1.65955e+02 3.75814e+01 2.58437e+01 -6.68214e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62471e+03 1.57403e+02 -1.83219e+02 -3.54492e+03 6.58693e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88905e+03 3.70062e+02 -6.51899e+03 9.30162e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.34989e+03 4.49911e-07
Step Time
89000 89.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.72734e+01 1.60848e+02 4.36778e+01 3.37216e+01 -6.89871e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65694e+03 2.24706e+02 -1.83219e+02 -3.59256e+03 5.96360e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88976e+03 3.70978e+02 -6.51879e+03 9.32463e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-5.96423e+02 4.57092e-07
Step Time
89100 89.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08140e+01 1.80913e+02 5.70712e+01 4.36602e+01 -6.84214e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64838e+03 1.73067e+02 -1.83219e+02 -3.59131e+03 6.66837e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88753e+03 3.68714e+02 -6.51882e+03 9.26773e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.08051e+03 4.37874e-07
Step Time
89200 89.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43427e+01 1.65866e+02 5.44201e+01 4.08454e+01 -6.97496e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67155e+03 1.38193e+02 -1.83219e+02 -3.51743e+03 6.38114e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89170e+03 3.72785e+02 -6.51891e+03 9.37007e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.33938e+03 4.37230e-07
Step Time
89300 89.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58871e+01 1.58335e+02 4.55800e+01 3.55934e+01 -6.79337e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64215e+03 1.49373e+02 -1.83219e+02 -3.53875e+03 6.18163e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90432e+03 3.85454e+02 -6.51887e+03 9.68851e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.32516e+03 4.06276e-07
Step Time
89400 89.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.68414e+01 1.90707e+02 5.33167e+01 4.56078e+01 -6.98809e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67543e+03 1.62894e+02 -1.83219e+02 -3.56634e+03 6.49335e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88768e+03 3.68991e+02 -6.51869e+03 9.27469e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.41445e+03 4.31697e-07
Step Time
89500 89.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.27007e+01 1.52389e+02 4.06724e+01 3.62781e+01 -6.80492e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64152e+03 1.58086e+02 -1.83219e+02 -3.52293e+03 6.38490e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88050e+03 3.61714e+02 -6.51879e+03 9.09178e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.04349e+03 4.57863e-07
Step Time
89600 89.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.38902e+01 1.66013e+02 4.83405e+01 3.56426e+01 -6.91402e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65803e+03 1.68204e+02 -1.83219e+02 -3.54191e+03 5.69059e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89107e+03 3.72282e+02 -6.51879e+03 9.35741e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.15664e+03 4.14962e-07
Step Time
89700 89.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.03564e+01 1.93125e+02 4.50448e+01 3.38712e+01 -6.84748e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65195e+03 1.77888e+02 -1.83219e+02 -3.59507e+03 6.27483e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90405e+03 3.85397e+02 -6.51866e+03 9.68707e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.96539e+03 4.35210e-07
Step Time
89800 89.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.33600e+01 1.72918e+02 3.80109e+01 2.85166e+01 -6.78679e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64024e+03 1.00129e+02 -1.83219e+02 -3.47966e+03 6.03832e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88659e+03 3.67588e+02 -6.51900e+03 9.23943e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.82498e+03 4.11465e-07
Step Time
89900 89.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87332e+01 1.73114e+02 4.62872e+01 3.75477e+01 -6.80418e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64376e+03 1.86943e+02 -1.83219e+02 -3.57577e+03 5.91932e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88773e+03 3.69078e+02 -6.51865e+03 9.27689e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.35677e+03 4.09043e-07
Step Time
90000 90.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.63816e+01 1.94957e+02 3.60019e+01 2.86360e+01 -6.84425e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65094e+03 1.41385e+02 -1.83219e+02 -3.52701e+03 5.87972e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88185e+03 3.63058e+02 -6.51880e+03 9.12557e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.78223e+03 4.01459e-07
Step Time
90100 90.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.23741e+01 1.68898e+02 5.05014e+01 3.72202e+01 -6.82925e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64549e+03 1.32007e+02 -1.83219e+02 -3.53147e+03 5.55340e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90048e+03 3.81388e+02 -6.51909e+03 9.58629e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.54681e+03 4.37778e-07
Step Time
90200 90.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.47654e+01 1.58102e+02 5.40220e+01 4.21197e+01 -6.94097e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66619e+03 1.95467e+02 -1.83219e+02 -3.56593e+03 5.73129e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89049e+03 3.71377e+02 -6.51912e+03 9.33466e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.66835e+03 4.32366e-07
Step Time
90300 90.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.22554e+01 1.82611e+02 4.24832e+01 3.37997e+01 -6.89378e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65697e+03 1.71738e+02 -1.83219e+02 -3.56045e+03 6.09792e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89367e+03 3.74648e+02 -6.51902e+03 9.41690e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.80190e+03 4.37665e-07
Step Time
90400 90.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.56914e+01 1.88414e+02 3.55115e+01 2.97138e+01 -6.81590e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64238e+03 2.41208e+02 -1.83219e+02 -3.64512e+03 5.79612e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89904e+03 3.80191e+02 -6.51885e+03 9.55622e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.48696e+03 4.39962e-07
Step Time
90500 90.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.62951e+01 1.68150e+02 4.01286e+01 3.09657e+01 -6.81110e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64880e+03 2.23270e+02 -1.83219e+02 -3.60661e+03 6.11227e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89552e+03 3.76476e+02 -6.51904e+03 9.46282e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.10946e+03 4.69703e-07
Step Time
90600 90.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.02535e+01 1.82353e+02 5.47630e+01 4.45950e+01 -6.87183e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65263e+03 2.20536e+02 -1.83219e+02 -3.62232e+03 6.27790e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87976e+03 3.61410e+02 -6.51835e+03 9.08414e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.52419e+03 4.27826e-07
Step Time
90700 90.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.11617e+01 1.73375e+02 4.43722e+01 3.41698e+01 -6.83184e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65068e+03 1.93015e+02 -1.83219e+02 -3.58701e+03 5.76662e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89398e+03 3.75190e+02 -6.51879e+03 9.43050e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.18047e+03 4.53189e-07
Step Time
90800 90.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.42237e+01 1.55546e+02 5.54241e+01 3.83162e+01 -6.90616e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66171e+03 1.30232e+02 -1.83219e+02 -3.50653e+03 5.91234e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89550e+03 3.76645e+02 -6.51886e+03 9.46709e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.93370e+03 4.28419e-07
Step Time
90900 90.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.69566e+01 1.85021e+02 4.37999e+01 3.37947e+01 -6.83454e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64612e+03 1.23069e+02 -1.83219e+02 -3.51824e+03 5.65770e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88519e+03 3.66257e+02 -6.51894e+03 9.20598e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.95412e+03 4.16472e-07
Step Time
91000 91.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.52870e+01 1.77308e+02 5.41001e+01 4.10283e+01 -6.82755e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64921e+03 1.67746e+02 -1.83219e+02 -3.57345e+03 6.02889e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89695e+03 3.77896e+02 -6.51905e+03 9.49852e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.46802e+03 4.32366e-07
Step Time
91100 91.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.79962e+01 1.57374e+02 5.01157e+01 3.84772e+01 -6.94522e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66459e+03 2.14574e+02 -1.83219e+02 -3.59237e+03 6.50891e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89350e+03 3.74662e+02 -6.51883e+03 9.41725e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-6.31521e+02 4.38582e-07
Step Time
91200 91.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.58611e+01 1.73041e+02 4.27096e+01 3.27133e+01 -6.69898e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62736e+03 1.64502e+02 -1.83219e+02 -3.57592e+03 6.13950e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90297e+03 3.83882e+02 -6.51909e+03 9.64897e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.22424e+03 4.35048e-07
Step Time
91300 91.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.87253e+01 1.79983e+02 4.49444e+01 3.37619e+01 -6.82770e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64586e+03 1.30371e+02 -1.83219e+02 -3.52653e+03 5.29262e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89173e+03 3.72977e+02 -6.51875e+03 9.37489e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.08173e+03 4.35258e-07
Step Time
91400 91.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.65594e+01 1.66376e+02 4.35015e+01 2.83543e+01 -6.75521e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63542e+03 1.66697e+02 -1.83219e+02 -3.55873e+03 5.71783e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90546e+03 3.86012e+02 -6.51945e+03 9.70252e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.65155e+03 4.37713e-07
Step Time
91500 91.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.18654e+01 1.66953e+02 6.14072e+01 4.38394e+01 -6.90121e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66029e+03 1.88018e+02 -1.83219e+02 -3.59943e+03 6.00532e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90771e+03 3.88510e+02 -6.51920e+03 9.76532e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.50832e+03 4.36939e-07
Step Time
91600 91.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.00562e+01 1.72823e+02 4.97150e+01 3.94016e+01 -6.88575e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65848e+03 1.17911e+02 -1.83219e+02 -3.53871e+03 6.09078e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92648e+03 4.07360e+02 -6.51912e+03 1.02391e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.05483e+03 4.11911e-07
Step Time
91700 91.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.92317e+01 1.64382e+02 3.91691e+01 2.79664e+01 -6.76369e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63882e+03 1.21281e+02 -1.83219e+02 -3.48438e+03 6.33072e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87785e+03 3.58940e+02 -6.51892e+03 9.02206e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.52121e+03 4.29930e-07
Step Time
91800 91.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.79521e+01 1.67251e+02 5.77514e+01 3.94080e+01 -6.94368e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66393e+03 1.29424e+02 -1.83219e+02 -3.53626e+03 5.93564e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91920e+03 3.99951e+02 -6.51925e+03 1.00529e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.32562e+03 4.64436e-07
Step Time
91900 91.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.06733e+01 1.84541e+02 4.87655e+01 3.35231e+01 -6.79550e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64699e+03 1.89544e+02 -1.83219e+02 -3.59358e+03 5.54519e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89808e+03 3.79013e+02 -6.51907e+03 9.52659e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.12701e+03 4.59645e-07
Step Time
92000 92.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.61550e+01 1.74392e+02 4.57968e+01 2.90095e+01 -6.84136e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64690e+03 1.62770e+02 -1.83219e+02 -3.54982e+03 5.84351e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90022e+03 3.81346e+02 -6.51887e+03 9.58525e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.70407e+03 4.21519e-07
Step Time
92100 92.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.20979e+01 1.72437e+02 5.92137e+01 4.44323e+01 -6.91362e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66168e+03 1.55886e+02 -1.83219e+02 -3.54567e+03 6.03637e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88305e+03 3.64174e+02 -6.51887e+03 9.15363e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.62298e+03 4.12236e-07
Step Time
92200 92.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.06553e+01 1.82585e+02 3.70309e+01 2.78654e+01 -6.79541e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64235e+03 1.20783e+02 -1.83219e+02 -3.50066e+03 5.78336e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88627e+03 3.67489e+02 -6.51878e+03 9.23695e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.99219e+03 4.21736e-07
Step Time
92300 92.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77379e+01 1.56039e+02 4.52365e+01 3.13853e+01 -6.78139e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63575e+03 1.88239e+02 -1.83219e+02 -3.58889e+03 5.72764e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91873e+03 3.99602e+02 -6.51913e+03 1.00441e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.07490e+03 4.34286e-07
Step Time
92400 92.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.42521e+01 1.89130e+02 6.52966e+01 3.95210e+01 -6.80220e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64678e+03 2.03676e+02 -1.83219e+02 -3.63954e+03 5.92078e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90525e+03 3.86345e+02 -6.51891e+03 9.71088e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.59164e+03 4.33701e-07
Step Time
92500 92.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.17733e+01 1.67922e+02 4.73942e+01 3.27345e+01 -6.86075e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65179e+03 1.75760e+02 -1.83219e+02 -3.55690e+03 6.22147e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89097e+03 3.72045e+02 -6.51892e+03 9.35146e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.83442e+03 4.20916e-07
Step Time
92600 92.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.33318e+01 1.58271e+02 5.02399e+01 3.78199e+01 -6.78691e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63963e+03 1.86329e+02 -1.83219e+02 -3.57107e+03 5.94583e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89526e+03 3.76040e+02 -6.51922e+03 9.45187e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.61611e+03 4.25729e-07
Step Time
92700 92.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.61830e+01 1.94468e+02 5.18509e+01 3.42668e+01 -6.83899e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65171e+03 1.48016e+02 -1.83219e+02 -3.53293e+03 6.14230e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.85848e+03 3.39743e+02 -6.51874e+03 8.53955e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.50673e+03 4.16302e-07
Step Time
92800 92.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.16438e+01 1.89448e+02 5.03209e+01 3.68987e+01 -6.74505e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63553e+03 2.17019e+02 -1.83219e+02 -3.64489e+03 6.16539e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90340e+03 3.84558e+02 -6.51885e+03 9.66598e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.72467e+03 4.41497e-07
Step Time
92900 92.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.24595e+01 1.86209e+02 4.38204e+01 2.90566e+01 -6.83765e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65155e+03 2.36126e+02 -1.83219e+02 -3.62765e+03 6.06216e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89097e+03 3.71924e+02 -6.51905e+03 9.34842e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-7.19069e+02 4.61176e-07
Step Time
93000 93.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87109e+01 1.66691e+02 4.73853e+01 3.58649e+01 -6.79037e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64218e+03 1.96002e+02 -1.83219e+02 -3.59297e+03 5.53473e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90516e+03 3.85974e+02 -6.51918e+03 9.70156e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.39098e+03 4.37826e-07
Step Time
93100 93.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.17831e+01 1.90125e+02 3.90317e+01 2.97601e+01 -6.80122e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64242e+03 1.31116e+02 -1.83219e+02 -3.50655e+03 5.92065e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86796e+03 3.49156e+02 -6.51880e+03 8.77613e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.50727e+03 4.15404e-07
Step Time
93200 93.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.01737e+01 1.75937e+02 5.37115e+01 4.27674e+01 -6.81896e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64952e+03 1.59683e+02 -1.83219e+02 -3.55552e+03 6.07678e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88204e+03 3.63202e+02 -6.51884e+03 9.12919e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.18596e+03 4.15590e-07
Step Time
93300 93.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.02375e+01 1.81609e+02 3.78543e+01 2.96237e+01 -6.88699e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65962e+03 1.54654e+02 -1.83219e+02 -3.54456e+03 6.05601e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89974e+03 3.80837e+02 -6.51891e+03 9.57246e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.35213e+03 4.11859e-07
Step Time
93400 93.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.40512e+01 1.80870e+02 4.60211e+01 3.48761e+01 -6.77645e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64070e+03 1.74609e+02 -1.83219e+02 -3.57328e+03 6.30290e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89052e+03 3.71365e+02 -6.51916e+03 9.33437e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.26589e+03 4.28699e-07
Step Time
93500 93.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.93786e+01 1.74270e+02 5.53254e+01 4.13731e+01 -7.00012e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67246e+03 1.90309e+02 -1.83219e+02 -3.56206e+03 5.43626e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87972e+03 3.61110e+02 -6.51861e+03 9.07661e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-9.71274e+02 4.41737e-07
Step Time
93600 93.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87217e+01 1.63066e+02 5.08664e+01 3.95768e+01 -6.80480e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64818e+03 1.31136e+02 -1.83219e+02 -3.53361e+03 5.63077e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91214e+03 3.93053e+02 -6.51909e+03 9.87951e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.79631e+03 4.54944e-07
Step Time
93700 93.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.73990e+01 1.84217e+02 5.09515e+01 3.92337e+01 -6.83285e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64762e+03 9.37433e+01 -1.83219e+02 -3.48337e+03 5.77614e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.86773e+03 3.49085e+02 -6.51865e+03 8.77434e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.00616e+03 4.44029e-07
Step Time
93800 93.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.16664e+01 1.74489e+02 4.43352e+01 2.92698e+01 -6.71137e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62912e+03 1.21780e+02 -1.83219e+02 -3.52137e+03 5.60427e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89284e+03 3.74197e+02 -6.51864e+03 9.40555e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.63750e+03 4.45028e-07
Step Time
93900 93.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.74083e+01 1.50566e+02 5.14365e+01 3.83750e+01 -6.93685e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66573e+03 1.54119e+02 -1.83219e+02 -3.52385e+03 6.16326e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89620e+03 3.76964e+02 -6.51923e+03 9.47510e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.22060e+03 4.72337e-07
Step Time
94000 94.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.89655e+01 1.93017e+02 5.49377e+01 4.07674e+01 -6.88106e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65256e+03 1.85559e+02 -1.83219e+02 -3.59287e+03 5.84901e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88380e+03 3.65185e+02 -6.51861e+03 9.17903e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.55666e+03 4.62976e-07
Step Time
94100 94.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.83609e+01 1.66567e+02 3.66554e+01 2.99237e+01 -6.79908e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64562e+03 1.54808e+02 -1.83219e+02 -3.50811e+03 6.48946e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87253e+03 3.53790e+02 -6.51874e+03 8.89260e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.76743e+03 4.61894e-07
Step Time
94200 94.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.17668e+01 1.66640e+02 5.00686e+01 4.40445e+01 -6.92966e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66241e+03 1.95519e+02 -1.83219e+02 -3.60109e+03 5.61438e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91946e+03 4.00230e+02 -6.51923e+03 1.00599e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.74220e+03 4.43727e-07
Step Time
94300 94.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82035e+01 1.87833e+02 5.05638e+01 4.29116e+01 -6.84388e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64724e+03 1.79929e+02 -1.83219e+02 -3.58947e+03 5.89626e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88837e+03 3.69661e+02 -6.51871e+03 9.29154e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.54058e+03 4.28847e-07
Step Time
94400 94.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.70826e+01 1.59757e+02 4.47180e+01 3.75171e+01 -6.89115e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66531e+03 1.73725e+02 -1.83219e+02 -3.54960e+03 6.00917e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90214e+03 3.83297e+02 -6.51884e+03 9.63429e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.62173e+03 4.52567e-07
Step Time
94500 94.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.99128e+01 1.84603e+02 3.37551e+01 2.44481e+01 -6.71720e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63052e+03 1.46698e+02 -1.83219e+02 -3.54150e+03 5.88768e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89366e+03 3.74416e+02 -6.51925e+03 9.41106e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.16325e+03 4.45613e-07
Step Time
94600 94.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.32832e+01 2.04356e+02 5.31391e+01 3.85842e+01 -6.86838e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65405e+03 1.51959e+02 -1.83219e+02 -3.58863e+03 5.65894e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90485e+03 3.85922e+02 -6.51893e+03 9.70027e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.76212e+03 4.34837e-07
Step Time
94700 94.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.27330e+01 1.74902e+02 4.18308e+01 3.04784e+01 -6.87720e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65890e+03 1.33860e+02 -1.83219e+02 -3.49362e+03 5.73277e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88148e+03 3.62725e+02 -6.51876e+03 9.11719e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.21857e+03 4.23104e-07
Step Time
94800 94.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.05328e+01 1.84750e+02 4.11082e+01 3.44433e+01 -6.78427e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64062e+03 2.23320e+02 -1.83219e+02 -3.63672e+03 5.51194e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90807e+03 3.88758e+02 -6.51931e+03 9.77155e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.18542e+03 4.06502e-07
Step Time
94900 94.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.70568e+01 2.00557e+02 3.88383e+01 3.10402e+01 -6.85663e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65545e+03 2.65870e+02 -1.83219e+02 -3.67445e+03 5.52460e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90137e+03 3.82275e+02 -6.51909e+03 9.60860e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-5.16555e+02 4.50350e-07
Step Time
95000 95.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.15799e+01 1.60824e+02 4.44731e+01 3.48802e+01 -6.76091e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63938e+03 1.99085e+02 -1.83219e+02 -3.59491e+03 5.85662e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90486e+03 3.85747e+02 -6.51912e+03 9.69585e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.46119e+03 4.56568e-07
Step Time
95100 95.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.82564e+01 1.71861e+02 4.18817e+01 3.38097e+01 -6.86417e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65132e+03 1.51246e+02 -1.83219e+02 -3.56164e+03 5.96732e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91632e+03 3.96865e+02 -6.51945e+03 9.97532e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.22614e+03 4.20145e-07
Step Time
95200 95.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81742e+01 1.90943e+02 4.49725e+01 3.55736e+01 -6.72623e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63760e+03 1.82227e+02 -1.83219e+02 -3.59164e+03 6.20258e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88527e+03 3.66067e+02 -6.51920e+03 9.20119e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.93000e+03 4.38051e-07
Step Time
95300 95.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.99730e+01 1.43441e+02 5.41330e+01 4.39817e+01 -6.98295e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66852e+03 1.16943e+02 -1.83219e+02 -3.49875e+03 5.53315e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91366e+03 3.94366e+02 -6.51930e+03 9.91249e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.24590e+03 4.39513e-07
Step Time
95400 95.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.53005e+01 1.64772e+02 5.50050e+01 3.32398e+01 -6.74957e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63641e+03 1.29893e+02 -1.83219e+02 -3.52726e+03 5.85199e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89691e+03 3.77738e+02 -6.51918e+03 9.49454e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.99511e+03 4.54990e-07
Step Time
95500 95.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.03119e+01 1.80713e+02 4.77668e+01 3.69474e+01 -6.92061e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66130e+03 1.34480e+02 -1.83219e+02 -3.54117e+03 5.79635e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90443e+03 3.85198e+02 -6.51923e+03 9.68206e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.03826e+03 4.14010e-07
Step Time
95600 95.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.68417e+01 1.75649e+02 3.89301e+01 3.25811e+01 -6.71049e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62708e+03 1.42808e+02 -1.83219e+02 -3.55605e+03 5.93011e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90694e+03 3.87840e+02 -6.51910e+03 9.74846e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.34429e+03 4.50522e-07
Step Time
95700 95.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.85427e+01 1.66005e+02 6.17895e+01 4.92728e+01 -7.06068e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68390e+03 1.60071e+02 -1.83219e+02 -3.53741e+03 5.75832e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88833e+03 3.69203e+02 -6.51912e+03 9.28003e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.15015e+03 3.96530e-07
Step Time
95800 95.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.82141e+01 1.83835e+02 3.93771e+01 2.51790e+01 -6.69536e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63002e+03 1.89219e+02 -1.83219e+02 -3.58272e+03 5.85118e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88832e+03 3.69447e+02 -6.51888e+03 9.28615e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.19768e+03 4.82203e-07
Step Time
95900 95.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.51149e+01 1.79199e+02 4.74724e+01 3.55566e+01 -6.88025e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65721e+03 1.68669e+02 -1.83219e+02 -3.56684e+03 5.76889e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90046e+03 3.81372e+02 -6.51909e+03 9.58588e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.34658e+03 3.95355e-07
Step Time
96000 96.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.30329e+01 1.70019e+02 5.73286e+01 4.47599e+01 -6.96943e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67112e+03 1.97763e+02 -1.83219e+02 -3.57856e+03 5.87062e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88826e+03 3.69455e+02 -6.51881e+03 9.28635e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.99998e+03 4.35792e-07
Step Time
96100 96.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.08392e+01 1.64065e+02 5.25129e+01 3.91237e+01 -6.89513e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65585e+03 1.43414e+02 -1.83219e+02 -3.54397e+03 6.04663e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90951e+03 3.90246e+02 -6.51927e+03 9.80894e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.59310e+03 4.90895e-07
Step Time
96200 96.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.77797e+01 1.59311e+02 3.64424e+01 2.55394e+01 -6.73011e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63014e+03 1.19797e+02 -1.83219e+02 -3.49877e+03 6.39267e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89607e+03 3.77000e+02 -6.51907e+03 9.47601e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.42809e+03 4.36923e-07
Step Time
96300 96.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.03624e+01 1.78370e+02 5.50014e+01 4.18597e+01 -6.89809e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65981e+03 1.27841e+02 -1.83219e+02 -3.51901e+03 5.74114e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88809e+03 3.69182e+02 -6.51890e+03 9.27950e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.63752e+03 4.34886e-07
Step Time
96400 96.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.94254e+01 1.74698e+02 4.54711e+01 3.19291e+01 -6.83563e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64726e+03 1.94528e+02 -1.83219e+02 -3.59316e+03 6.10601e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90336e+03 3.84198e+02 -6.51917e+03 9.65693e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.03646e+03 4.49017e-07
Step Time
96500 96.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.73100e+01 1.73049e+02 4.54440e+01 3.18291e+01 -6.76911e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63844e+03 2.51897e+02 -1.83219e+02 -3.62675e+03 5.64702e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87918e+03 3.60426e+02 -6.51875e+03 9.05942e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.43284e+03 4.32627e-07
Step Time
96600 96.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.23207e+01 1.73654e+02 5.23860e+01 4.09174e+01 -6.90401e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66131e+03 2.15614e+02 -1.83219e+02 -3.60795e+03 6.21160e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89237e+03 3.73340e+02 -6.51903e+03 9.38400e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.46646e+03 4.36843e-07
Step Time
96700 96.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.45582e+01 1.65815e+02 5.29622e+01 4.06135e+01 -6.88656e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65720e+03 1.51663e+02 -1.83219e+02 -3.53477e+03 5.89549e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89750e+03 3.78296e+02 -6.51921e+03 9.50858e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.38732e+03 4.24468e-07
Step Time
96800 96.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.84265e+01 1.70393e+02 4.87537e+01 3.31456e+01 -6.89714e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65669e+03 1.71207e+02 -1.83219e+02 -3.58311e+03 5.80203e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91996e+03 4.00861e+02 -6.51910e+03 1.00758e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.25149e+03 4.60028e-07
Step Time
96900 96.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.01713e+01 1.62752e+02 4.82911e+01 3.69676e+01 -6.81388e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64307e+03 1.83049e+02 -1.83219e+02 -3.59134e+03 6.06963e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92252e+03 4.03301e+02 -6.51922e+03 1.01371e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.44958e+03 4.06050e-07
Step Time
97000 97.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.39623e+01 1.75532e+02 4.80017e+01 3.83933e+01 -6.89025e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65574e+03 1.59450e+02 -1.83219e+02 -3.53482e+03 5.82835e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87705e+03 3.58019e+02 -6.51903e+03 8.99891e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.71727e+03 4.14436e-07
Step Time
97100 97.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.17686e+01 1.82941e+02 4.12580e+01 3.14185e+01 -6.73920e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63160e+03 1.72181e+02 -1.83219e+02 -3.58685e+03 5.83593e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91048e+03 3.91391e+02 -6.51909e+03 9.83772e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.31709e+03 3.90800e-07
Step Time
97200 97.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.69618e+01 1.66459e+02 4.88587e+01 3.37620e+01 -6.89961e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65524e+03 1.68564e+02 -1.83219e+02 -3.54140e+03 5.78743e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88428e+03 3.65438e+02 -6.51885e+03 9.18539e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.91698e+03 4.62748e-07
Step Time
97300 97.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.70149e+01 1.73029e+02 3.54784e+01 2.58092e+01 -6.69928e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62761e+03 2.21308e+02 -1.83219e+02 -3.62411e+03 6.38115e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90519e+03 3.86312e+02 -6.51888e+03 9.71007e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.62485e+03 4.00210e-07
Step Time
97400 97.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.61378e+01 1.76130e+02 5.11709e+01 4.75048e+01 -6.93388e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66220e+03 1.66480e+02 -1.83219e+02 -3.54889e+03 6.02436e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87357e+03 3.54906e+02 -6.51867e+03 8.92066e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.78975e+03 4.48719e-07
Step Time
97500 97.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.63488e+01 1.74863e+02 4.51777e+01 3.22016e+01 -6.81648e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64501e+03 1.76893e+02 -1.83219e+02 -3.56342e+03 6.19337e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89106e+03 3.72399e+02 -6.51866e+03 9.36035e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.12396e+03 4.20799e-07
Step Time
97600 97.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.55183e+01 1.78629e+02 3.20578e+01 2.43500e+01 -6.78241e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64007e+03 1.82846e+02 -1.83219e+02 -3.58012e+03 6.43251e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90246e+03 3.83591e+02 -6.51887e+03 9.64167e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.56439e+03 4.84303e-07
Step Time
97700 97.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.48666e+01 1.83630e+02 5.50529e+01 4.11283e+01 -6.80639e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64219e+03 1.25292e+02 -1.83219e+02 -3.52320e+03 5.85594e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87688e+03 3.58081e+02 -6.51880e+03 9.00047e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-4.11283e+03 4.33148e-07
Step Time
97800 97.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.65524e+01 1.68893e+02 4.26664e+01 3.06216e+01 -6.86094e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65393e+03 1.28989e+02 -1.83219e+02 -3.51044e+03 6.26943e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89403e+03 3.75384e+02 -6.51865e+03 9.43539e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.08798e+03 4.27760e-07
Step Time
97900 97.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.26285e+01 1.85349e+02 4.73431e+01 3.67422e+01 -6.79287e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64153e+03 1.21564e+02 -1.83219e+02 -3.53329e+03 5.78462e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90336e+03 3.84453e+02 -6.51891e+03 9.66334e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.83844e+03 4.21117e-07
Step Time
98000 98.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.77888e+01 1.65432e+02 6.26381e+01 5.10431e+01 -6.97839e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67256e+03 1.44712e+02 -1.83219e+02 -3.55475e+03 5.79546e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90794e+03 3.88681e+02 -6.51926e+03 9.76960e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.57560e+03 4.63828e-07
Step Time
98100 98.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.56955e+01 1.58547e+02 4.24933e+01 3.41710e+01 -6.80068e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64281e+03 1.70721e+02 -1.83219e+02 -3.57738e+03 5.56983e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.93288e+03 4.13537e+02 -6.51934e+03 1.03944e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.35736e+03 4.73856e-07
Step Time
98200 98.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.81619e+01 1.68402e+02 4.96409e+01 3.73795e+01 -6.89034e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65606e+03 2.36006e+02 -1.83219e+02 -3.64644e+03 5.98072e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92321e+03 4.04050e+02 -6.51916e+03 1.01559e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.23043e+03 4.17840e-07
Step Time
98300 98.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.32740e+01 1.85556e+02 6.36244e+01 4.53137e+01 -6.87235e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65475e+03 1.65972e+02 -1.83219e+02 -3.61042e+03 5.84048e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92311e+03 4.03871e+02 -6.51924e+03 1.01514e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.06849e+03 4.08819e-07
Step Time
98400 98.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.89031e+01 1.57586e+02 4.37373e+01 3.30637e+01 -6.81042e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64425e+03 1.97476e+02 -1.83219e+02 -3.56100e+03 5.86771e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88583e+03 3.66681e+02 -6.51915e+03 9.21663e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.81271e+03 4.39754e-07
Step Time
98500 98.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.61445e+01 1.76131e+02 4.82898e+01 3.40156e+01 -6.85421e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64953e+03 1.30162e+02 -1.83219e+02 -3.50961e+03 5.72864e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88717e+03 3.67794e+02 -6.51938e+03 9.24461e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.56276e+03 4.56166e-07
Step Time
98600 98.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.43765e+01 1.66124e+02 4.81260e+01 3.72759e+01 -6.86428e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65296e+03 1.14782e+02 -1.83219e+02 -3.49590e+03 6.11412e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88712e+03 3.68015e+02 -6.51911e+03 9.25015e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.75318e+03 4.67160e-07
Step Time
98700 98.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.49434e+01 1.58692e+02 5.23575e+01 4.24483e+01 -6.82377e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64977e+03 1.68773e+02 -1.83219e+02 -3.56350e+03 5.33116e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91279e+03 3.93761e+02 -6.51903e+03 9.89729e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.54330e+03 4.32871e-07
Step Time
98800 98.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.36297e+01 1.71840e+02 5.73942e+01 3.67582e+01 -6.89175e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65710e+03 1.57029e+02 -1.83219e+02 -3.56447e+03 5.50742e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.90996e+03 3.90626e+02 -6.51933e+03 9.81850e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.32623e+03 4.56460e-07
Step Time
98900 98.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.91777e+01 1.66896e+02 6.10859e+01 4.75409e+01 -6.99277e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67466e+03 1.76529e+02 -1.83219e+02 -3.55381e+03 6.16911e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88577e+03 3.67023e+02 -6.51874e+03 9.22524e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.58931e+03 3.93496e-07
Step Time
99000 99.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90773e+01 1.85270e+02 3.62873e+01 2.63343e+01 -6.73703e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63230e+03 1.62149e+02 -1.83219e+02 -3.57495e+03 5.80276e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91005e+03 3.90795e+02 -6.51926e+03 9.82275e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.90132e+03 4.41338e-07
Step Time
99100 99.10000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.06320e+01 1.89537e+02 4.14218e+01 3.29427e+01 -6.82287e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64513e+03 1.75430e+02 -1.83219e+02 -3.60160e+03 5.80649e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91874e+03 3.99554e+02 -6.51918e+03 1.00429e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.21465e+03 4.40746e-07
Step Time
99200 99.20000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.22112e+01 1.67506e+02 5.18834e+01 4.03822e+01 -6.84378e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65052e+03 1.95776e+02 -1.83219e+02 -3.57024e+03 5.74733e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87559e+03 3.56755e+02 -6.51883e+03 8.96714e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.17955e+03 4.27414e-07
Step Time
99300 99.30000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.36706e+01 1.67628e+02 4.89768e+01 3.77901e+01 -6.90271e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66116e+03 1.58688e+02 -1.83219e+02 -3.56330e+03 5.69163e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.92091e+03 4.01741e+02 -6.51917e+03 1.00979e+02 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.24300e+03 4.74882e-07
Step Time
99400 99.40000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.72271e+01 1.59107e+02 4.89969e+01 3.91939e+01 -6.82103e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64410e+03 1.46989e+02 -1.83219e+02 -3.51162e+03 6.32964e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87095e+03 3.52057e+02 -6.51889e+03 8.84906e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.61461e+03 4.28912e-07
Step Time
99500 99.50000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.18877e+01 1.80695e+02 4.23519e+01 3.60363e+01 -6.90814e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65970e+03 1.71513e+02 -1.83219e+02 -3.55256e+03 6.26166e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88729e+03 3.68139e+02 -6.51915e+03 9.25328e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-1.88023e+03 4.02178e-07
Step Time
99600 99.60000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.90110e+01 1.75200e+02 4.43911e+01 3.44719e+01 -6.85854e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66008e+03 1.62769e+02 -1.83219e+02 -3.53064e+03 5.79746e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88698e+03 3.67958e+02 -6.51902e+03 9.24872e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.16086e+03 4.44616e-07
Step Time
99700 99.70000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.87061e+01 1.69836e+02 4.44691e+01 3.68155e+01 -6.88088e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65558e+03 1.64395e+02 -1.83219e+02 -3.53553e+03 5.72837e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88970e+03 3.70750e+02 -6.51895e+03 9.31891e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.98396e+03 4.36584e-07
Step Time
99800 99.80000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.66736e+01 1.78143e+02 4.69673e+01 3.63762e+01 -6.90716e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66162e+03 1.59831e+02 -1.83219e+02 -3.54843e+03 6.11236e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.89106e+03 3.72019e+02 -6.51905e+03 9.35079e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.06930e+03 4.47397e-07
Step Time
99900 99.90000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.74072e+01 1.69347e+02 3.75744e+01 3.09486e+01 -6.72642e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63517e+03 1.50489e+02 -1.83219e+02 -3.52873e+03 6.36699e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.88440e+03 3.65465e+02 -6.51894e+03 9.18608e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-3.50154e+03 4.12133e-07
Step Time
100000 100.00000
Writing checkpoint, step 100000 at Thu Apr 28 23:05:32 2022
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.38506e+01 1.79412e+02 4.66859e+01 3.98203e+01 -6.85824e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65553e+03 1.47052e+02 -1.83219e+02 -3.56392e+03 5.97283e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.91297e+03 3.93809e+02 -6.51917e+03 9.89851e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.38083e+03 4.55114e-07
Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns
Conserved energy drift: -2.66e-06 kJ/mol/ps per atom
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Statistics over 100001 steps using 1001 frames
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
1.98263e+01 1.68141e+02 4.75658e+01 3.61661e+01 -6.84869e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65089e+03 1.44107e+02 -1.83219e+02 -3.51380e+03 6.18137e+01
Potential Kinetic En. Total Energy Temperature Pres. DC (bar)
-6.87714e+03 3.58414e+02 -6.51873e+03 9.00884e+01 -7.14407e+02
Pressure (bar) Constr. rmsd
-2.80144e+03 0.00000e+00
Total Virial (kJ/mol)
4.55286e+02 4.38863e+01 1.40587e+01
4.38863e+01 4.82441e+02 5.88925e+00
1.40587e+01 5.88924e+00 5.02168e+02
Pressure (bar)
-2.61183e+03 -3.58872e+02 -1.15515e+02
-3.58872e+02 -2.82491e+03 -3.89123e+01
-1.15515e+02 -3.89122e+01 -2.96757e+03
M E G A - F L O P S A C C O U N T I N G
NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels
RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table
W3=SPC/TIP3p W4=TIP4p (single or pairs)
V&F=Potential and force V=Potential only F=Force only
Computing: M-Number M-Flops % Flops
-----------------------------------------------------------------------------
Pair Search distance check 1027.746210 9249.716 1.2
NxN Ewald Elec. + LJ [F] 6846.644864 451878.561 58.2
NxN Ewald Elec. + LJ [V&F] 69.178896 7402.142 1.0
NxN Ewald Elec. [F] 3912.541504 238665.032 30.7
NxN Ewald Elec. [V&F] 39.575280 3324.324 0.4
1,4 nonbonded interactions 10.400104 936.009 0.1
Calc Weights 121.201212 4363.244 0.6
Spread Q Bspline 2585.625856 5171.252 0.7
Gather F Bspline 2585.625856 15513.755 2.0
3D-FFT 3716.837168 29734.697 3.8
Solve PME 14.400144 921.609 0.1
Shift-X 4.040404 24.242 0.0
Bonds 3.900039 230.102 0.0
Angles 21.700217 3645.636 0.5
Propers 10.400104 2381.624 0.3
Impropers 3.900039 811.208 0.1
Virial 0.449449 8.090 0.0
Stop-CM 0.404808 4.048 0.0
Calc-Ekin 8.080808 218.182 0.0
Lincs 25.200756 1512.045 0.2
Lincs-Mat 151.204536 604.818 0.1
Constraint-V 50.401008 453.609 0.1
Constraint-Vir 0.252252 6.054 0.0
-----------------------------------------------------------------------------
Total 777060.000 100.0
-----------------------------------------------------------------------------
R E A L C Y C L E A N D T I M E A C C O U N T I N G
On 1 MPI rank
Computing: Num Num Call Wall time Giga-Cycles
Ranks Threads Count (s) total sum %
-----------------------------------------------------------------------------
Neighbor search 1 1 10001 4.041 11.328 16.4
Force 1 1 100001 14.312 40.117 58.0
PME mesh 1 1 100001 5.025 14.086 20.3
NB X/F buffer ops. 1 1 190001 0.172 0.482 0.7
Write traj. 1 1 1001 0.061 0.171 0.2
Update 1 1 100001 0.118 0.332 0.5
Constraints 1 1 100003 0.794 2.225 3.2
Rest 0.172 0.481 0.7
-----------------------------------------------------------------------------
Total 24.695 69.221 100.0
-----------------------------------------------------------------------------
Breakdown of PME mesh computation
-----------------------------------------------------------------------------
PME spread 1 1 100001 2.099 5.884 8.5
PME gather 1 1 100001 1.426 3.998 5.8
PME 3D-FFT 1 1 200002 0.969 2.717 3.9
PME solve Elec 1 1 100001 0.503 1.411 2.0
-----------------------------------------------------------------------------
NOTE: 16 % of the run time was spent in pair search,
you might want to increase nstlist (this has no effect on accuracy)
Core t (s) Wall t (s) (%)
Time: 24.695 24.695 100.0
(ns/day) (hour/ns)
Performance: 349.871 0.069
Finished mdrun on rank 0 Thu Apr 28 23:05:32 2022