[gmx-users] can we schedule it?

Justin Lemkul jalemkul at vt.edu
Tue Feb 12 15:52:54 CET 2013

On 2/12/13 9:45 AM, Albert wrote:
> Hello:
>   I've got a question for setting of .mdp file for MD productions. The .trr file
> is really huge if we are going to run longer MD simulations. In this case, I
> usually only consider generate .xtc file, but the velocity is missed for all
> steps except the last one.
>   So I am just wondering, can specify some parameters in the .mdp file so that
> Gromacs can export a .gro file with velocity information every 20 ns?

No, but if you only care about velocity information every 20 ns, then just set 
nstxout and nstvout = however many steps corresponds to 20 ns.  There is no need 
for the .trr to be huge if you don't need it to be.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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