[gmx-users] Center of mass removal for a trajectory which is already created

Justin Lemkul jalemkul at vt.edu
Fri Nov 13 13:30:26 CET 2015

On 11/13/15 4:06 AM, Faezeh Pousaneh wrote:
> Hi,
> 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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