[gmx-users] Save the velocities a subset of atoms in a trr file during a simulation

Justin Lemkul jalemkul at vt.edu
Fri Jan 6 19:46:43 CET 2017

On 1/6/17 1:34 PM, ABEL Stephane 175950 wrote:
> ello,
> A quick question :
> It is possible to save the velocities (in a trr file) for only selected atoms "during" a simulation as we can do in case of  the xtc files by using a the mdp option compressed-x-grps?


If storage is an issue, run jobs in short chunks of time, extract velocities for 
the atoms of interest, throw away the bulky file, and continue without appending.



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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