On 2/12/13 9:25 AM, Albert wrote:
On 02/12/2013 03:19 PM, Justin Lemkul wrote:
Velocities are not stored in .xtc files. They are stored in .trr files, if
nstvout != 0 in the .mdp file.
-Justin
Hi Justin:
thanks for kind comments. I used the following settings and I didn't generate
.trr file:
nstxout = 0 ; Write coordinates to output .trr file every 2 ps
nstvout = 0 ; Write velocities to output .trr file every 2 ps
nstfout = 0
nstxtcout = 20000
nstenergy = 10000 ; Write energies to output .edr file every 2 ps
nstlog = 10000 ; Write output to .log file every 2 ps
probably that's the reason why it didn't have velocity informations.... My md is
still running, I am just wondering, is there any way to extract the last
snapshot into .gro file with velocity information?
Extract it from the .cpt file that corresponds to that frame.
-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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