[gmx-users] Re: coordination number

[Vitaly Chaban]

> Hello,
> I am trying to calculate the number of solvent molecular present in the
> first solvation shell.
> How can I can calculate the coordination number of solute in first
> solvation shell.
> NIlesh


1. g_rdf -cn .............
2. Plot RDF.XVG and RCN.XVG.
3. Find the first minimum on RDF.
4. Look at the RCN value at r = first minimum on RDF

Good luck!

--
Dr. Vitaly Chaban
Associate Researcher
Department of Chemistry
University of Roshester, NY, USA