[gmx-users] Accelerating data analysis.

Justin Lemkul jalemkul at vt.edu
Tue Sep 15 14:40:44 CEST 2015

On 9/15/15 8:37 AM, Dawid das wrote:
> Dear Gromacs Experts,
> I have an enormous *trr file, which has 1 000 000 points. Now, I know that
> I can modify this file with trjconv, but let's say I do not want to do it,
> but I want to have my 1 000 000 points in *xvg file when I use g_rms for
> instance.
> Is there a way to accelarate it?

Analysis tools (outside of some parts of g_hbond and g_wham) are not 
parallelized, so no, not without modifying the code itself.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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