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