On 7/15/13 9:02 AM, Rama Krishna Koppisetti wrote:
Hi,
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
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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