[gmx-users] COM motion removal
jalemkul at vt.edu
Thu Sep 24 13:43:32 CEST 2015
On 9/24/15 1:16 AM, Parvez Mh wrote:
> Hey gromacs users,
> When COM motion should be used in simulation? I followed in justin lemkul's
> gromacs tutorials of gromacs in internet. I found that he did not use COM
> motion removal in some of the simulation. Can any body tell me should i use
> and when should not?
The default behavior is to do linear COM motion removal, even if options related
to it are not set. So all of my tutorials, in fact, do COM motion removal, as
is standard practice in condensed-phase simulations, irrespective of whether or
not I specify those particular keywords.
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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