[gmx-users] RDF

David van der Spoel spoel at xray.bmc.uu.se
Tue Aug 3 22:07:43 CEST 2010

On 2010-08-03 19.37, Nisha Patel wrote:
> Hello,
>      I would like to understand how gromacs does RDF normalization for
> the volume and the density. I am not sure if I understand it correctly,
> but is it just that rdf multiplied by (number of frames*volume of each
> shell)/ total volume ?
> Thanks.
It is normalized such that in a condensed system the number density goes 
to 1. The total number density is part of the equation, as described in 
the manual (8.2).

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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