jalemkul at vt.edu
Mon May 18 13:43:06 CEST 2015
On 5/18/15 2:55 AM, mah maz wrote:
> Hi Justin
> The fact is I want to calculate water density in the system. If I select
> group1: oxygen and group2: oxygen, g_rdf command gives me very large
> numbers. Is it the number of atoms that should be changed to g/cm3?
> Besides, what does it calculate, each O is a reference atom during
All of this is in the manual. The value of the RDF is the relative probability
of finding a given particle as a function of distance. If you just want
density, there's a separate tool for that, conveniently called "g_density."
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