here is my .mdp file.
---------------------------------------
integrator = md
tinit = 0
dt = 0.001
nsteps = 500000
init_step = 0
comm-mode = Linear
nstcomm = 1
comm-grps =
niter = 20
fcstep = 0
nstxout = 0
nstvout = 0
nstfout = 0
nstcheckpoint = 1000
nstlog = 50
nstenergy = 50
nstxtcout = 50
xtc-precision = 1000
nstlist = 5
ns_type = grid
pbc = xyz
rlist = 4.50
domain-decomposition = no
coulombtype = Cut-off
rcoulomb-switch = 0
rcoulomb = 4.50
epsilon-r = 1
vdw-type = Cut-off
rvdw-switch = 0
rvdw = 4.50
DispCorr = no ;EnerPres
table-extension = 1
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
gb_algorithm = Still
nstgbradii = 4.50
rgbradii = 2
gb_saltconc = 0
implicit_solvent = No
Tcoupl = no ;berendsen
Pcoupl = no ;berendsen
annealing = no
gen_vel = yes
gen_temp = 0.01
gen_seed = 1993
constraints = all-bonds
constraint-algorithm = Lincs
unconstrained-start = yes
Shake-SOR = no
shake-tol = 1e-04
lincs-order = 4
lincs-iter = 2
morse = no
disre = No
disre-weighting = Conservative
disre-mixed = no
disre-fc = 1000
disre-tau = 0
nstdisreout = 100
orire = no
orire-fc = 0
orire-tau = 0
orire-fitgrp =
nstorireout = 100
dihre = No
dihre-fc = 1000
dihre-tau = 0
nstdihreout = 100
free-energy = no
init-lambda = 0
delta-lambda = 0
sc-alpha = 0
sc-sigma = 0.3
cos-acceleration = 0
----------------------------------------
can you suggest some changes? what fault/error can you see?
-
karamyog.
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