jalemkul at vt.edu
Mon Jul 15 15:06:42 CEST 2013
On 7/15/13 9:02 AM, Rama Krishna Koppisetti wrote:
> The following command I used for the snapshots but I'm getting one frame
> time 0 time 500. what are the changes I need to do in the command to get
> snapshots in equal intervals of time for ex: 250ps. My production MD
> trajectory was 15ns.
> g_trjconv -s md.tpr -f md.trr -o beta.gro -skip 1 -dt 0 -dump 0 -sep
The interval depends on how often you saved snapshots. You do not need -dt and
-dump options. You will get separate coordinate files with -sep and the correct
value of -skip will give you what you want. If you saved a frame every 50 ps,
then trjconv -skip 5 -sep will give you a frame every 250 ps.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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