[gmx-users] radial distribution function of fullerene COM and O of water

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

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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