[gmx-users] radial distribution function of fullerene COM and O of water
jalemkul at vt.edu
Sun Dec 29 17:32:29 CET 2013
On 12/29/13, 10:15 AM, mali wrote:
> Hi friends
> Have performed simulation of fullerene and water molecules and calculated
> free energy of solvation. Now want to calculate the radial distribution
> function of fullerene COM and O of water molecules.
> Could you please help how to perform it.
Start with g_rdf -h. This should be a very straightforward calculation.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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