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

Justin Lemkul 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

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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