[gmx-users] Regarding-virtual-sites-tutorial

Justin Lemkul jalemkul at vt.edu
Mon Aug 3 02:58:49 CEST 2015

On 8/2/15 6:18 AM, sujithkakkat . wrote:
> Hello Justin,
>   Thanks for the mail.
> I am interested in knowing whether the particle type assigned has any role
> in the way it is treated by the program. For both virtual sites and the
> regular atoms, interaction parameters and mass are assigned. So in Gromacs,
> does the particle type (A or V) has any role beyond these interaction
> parameters.

Yes, particle types matter in terms of thermostats, updating routines, etc.



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


More information about the gromacs.org_gmx-users mailing list