[gmx-users] Re: coordination number
vvchaban at gmail.com
Thu Aug 12 21:53:50 CEST 2010
> 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.
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
Dr. Vitaly Chaban
Department of Chemistry
University of Roshester, NY, USA
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