[gmx-users] Center of mass removal for a trajectory which is already created
jalemkul at vt.edu
Fri Nov 13 13:30:26 CET 2015
On 11/13/15 4:06 AM, Faezeh Pousaneh wrote:
> Please some one help me how to remove center of mass motion in a trajectory
> which is already created without this setting? is that possible?
Not using COM motion removal during the run leads to artifacts; no amount of
post-processing will fix that. If you're just looking to re-center some
molecule(s) of interest, that's what trjconv is for.
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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