[gmx-users] snapshot

[Justin Lemkul]

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

-- 
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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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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