Rama Krishna Koppisetti
ramkishna72 at gmail.com
Mon Jul 15 15:12:37 CEST 2013
Thank you very much *Justin*.
On Mon, Jul 15, 2013 at 8:06 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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.
> 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 <jalemkul at outerbanks.umaryland.edu> | (410)
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