[gmx-users] RDF

[Florian Dommert]

Hello,

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.

/Flo


> THanks
> 
> Nilesh
> 
> 
> 
> 
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--
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics

University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Phone: +49(0)711/685-6-3613
Fax:   +49-(0)711/685-6-3658 

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

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