[gmx-users] remove cemter of mass motion in particular direction

Justin Lemkul jalemkul at vt.edu
Mon Nov 24 13:24:05 CET 2014

On 11/24/14 3:00 AM, Mikhail Stukan wrote:
> Dear Gromacs experts,
> Does anyone know if there is a way to remove center of mass motion in particular direction(s) only? Actually, I would like to remove system COM movements in X and Y directions only, while letting the system  move as it likes in Z direction. As far as I can understand simple  comm_mode=Linear applies the rule in all three dimentions.

This would require changes to the source code.



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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