[gmx-users] can we schedule it?

[Justin Lemkul]

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

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================