[gmx-users] .XTC file could not be found after simulation completion
abir paul
abir.kris at gmail.com
Wed Sep 13 10:21:56 CEST 2017
HI,
I could not find any .XTC file after completion of my simulation. My
.mdp file for production run given below:
integrator = md
dt = 0.002
nsteps = 5000000
nstlog = 1000
nstxout = 5000
nstvout = 5000
nstfout = 5000
nstcalcenergy = 100
nstenergy = 1000
;
cutoff-scheme = Verlet
nstlist = 20
rlist = 1.2
coulombtype = pme
rcoulomb = 1.2
vdwtype = Cut-off
vdw-modifier = Force-switch
rvdw_switch = 1.0
rvdw = 1.2
;
tcoupl = Nose-Hoover
tc_grps = PROT SOL_ION
tau_t = 1.0 1.0
ref_t = 303.15 303.15
;
pcoupl = Parrinello-Rahman
pcoupltype = isotropic
tau_p = 5.0
compressibility = 4.5e-5
ref_p = 1.0
;
constraints = h-bonds
constraint_algorithm = LINCS
continuation = yes
;
nstcomm = 100
comm_mode = linear
comm_grps = PROT SOL_ION
;
refcoord_scaling = com
please help me in this matter.
Thanks in advance....
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