> 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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
