465k_HBS.mdp
integrator = md
tinit = 0
dt = 0.002
nsteps = 10000
init-step = 0
simulation-part = 1
comm-mode = Linear
nstcomm = 5000
bd-fric = 0
ld-seed = 3388306649
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 5000
nstvout = 0
nstfout = 0
nstlog = 5000
nstcalcenergy = 100
nstenergy = 5000
nstxout-compressed = 0
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 10
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 1.2
coulombtype = PME
coulomb-modifier = None
rcoulomb-switch = 0
rcoulomb = 1.2
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Force-switch
rvdw-switch = 1
rvdw = 1.2
DispCorr = No
table-extension = 1
fourierspacing = 0.12
fourier-nx = 192
fourier-ny = 144
fourier-nz = 144
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
tcoupl = Berendsen
nsttcouple = 10
nh-chain-length = 0
print-nose-hoover-chain-variables = false
pcoupl = Berendsen
pcoupltype = Isotropic
nstpcouple = 10
tau-p = 5
compressibility = 4.5e-05 4.5e-05 4.5e-05 0 0 0
ref-p = 1 1 1 0 0 0
refcoord-scaling = No
posres-com = 0 0 0
posres-comB = 0 0 0
QMMM = false
QMconstraints = 0
QMMMscheme = 0
MMChargeScaleFactor = 1
qm-opts:
ngQM = 0
constraint-algorithm = Lincs
continuation = true
Shake-SOR = false
shake-tol = 0.0001
lincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
nwall = 0
wall-type = 9-3
wall-r-linpot = -1
wall-atomtype[0] = -1
wall-atomtype[1] = -1
wall-density[0] = 0
wall-density[1] = 0
wall-ewald-zfac = 3
pull = false
awh = false
rotation = false
interactiveMD = false
disre = No
disre-weighting = Conservative
disre-mixed = false
dr-fc = 1000
dr-tau = 0
nstdisreout = 100
orire-fc = 0
orire-tau = 0
nstorireout = 100
free-energy = no
cos-acceleration = 0
deform = 0 0 0 0 0 0
simulated-tempering = false
swapcoords = no
userint1 = 0
userint2 = 0
userint3 = 0
userint4 = 0
userreal1 = 0
userreal2 = 0
userreal3 = 0
userreal4 = 0
nrdf = 994219
ref-t = 300
tau-t = 1
annealing = No
annealing-npoints = 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0