[gmx-users] problem regarding total time elapsed

gurpreet singh gps.iitm at gmail.com
Wed Jul 25 19:21:06 CEST 2007


Hello users

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070725/0bc59f08/attachment.html>


More information about the gromacs.org_gmx-users mailing list