[gmx-users] problem regarding total time elapsed
anoddlad at yahoo.com
Wed Jul 25 19:23:51 CEST 2007
tpbconv -extend ???
----- Original Message ----
From: gurpreet singh <gps.iitm at gmail.com>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Wednesday, July 25, 2007 6:21:06 PM
Subject: [gmx-users] problem regarding total time elapsed
I am using gromacs 3.3 with 43a1 force field.
My question is that if i run a simulation say for 50ns , Then if i carried out another md after this one than its time should start from ahead of 50 and not again from the beginning. but in my case everytime the time starts from the beginning.
I know its a very basic question which i should not ask from the intelligentsia but this is irritating me from quiet a long time.
so please tell me if this is a usual behaviour or some mistake is there in the input file
input file :
title = third at contant pressure equilibration
integrator = md
dt = 0.002
nsteps = 25000
nstxout = 500
nstlist = 10
ns_type = grid
pbc = xyz
coulombtype = PME
vdwtype = cut-off
Tcoupl = berendsen
pcoupl = berendsen
tau_t = 0.1 0.1 0.1
tc_grps = protein SOL CL-
ref_t = 300 300 300
ref_p = 1 1 1
tau_p = 1 1 1
compressibility = 4.5e-5 4.5e-5 4.5e-5
pcoupltype = isotropic
define = -DPOSRES
comm_mode = angular
constraints = hbonds
constraint_algorithm = shake
gen_vel = yes
gen_temp = 300
After every run i am using the output gro file as an input for the next run
Thanks & Regards
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