dommert at icp.uni-stuttgart.de
Wed Apr 28 10:24:28 CEST 2010
On 27.04.2010, at 23:31, Nilesh Dhumal wrote:
> 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.
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Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
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