[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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