[gmx-users] RDF

Florian Dommert dommert at icp.uni-stuttgart.de
Wed Apr 28 10:24:28 CEST 2010


On 27.04.2010, at 23:31, Nilesh Dhumal wrote:

> Hello,
> I am trying to plot radial distribution function between a atom and a
> center of two atoms.
> How can I calculate the centre of two atoms and further how can I use this
> center to plot radial distribution funciton?

you will have to use an index file including the group containing the atom and a group containing the other two atoms. Then take a look at the help of g_rdf (g_rdf -h). There are several flags which determine the reference points used to calculate the RDF in your case it should be -rdf mol_cog.


> THanks
> Nilesh
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Florian Dommert

Institute for Computational Physics

University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

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EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

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