[gmx-users] program to look at the coordination number

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Dec 3 04:56:11 CET 2009

You did not state clearly what you want to do. In many cases you could  
simply calculate the RDF using g_rdf and integrate to the first  
minimum. If that doesn't suit you, here's another idea:

1) g_rdf -> locate the first minimum
2) g_dist -dist to "print all the atoms in group 2 that are closer than a
certain distance to the center of mass of group 1."

or if your central molecule is not a single atom:

2b) g_mindist -or for which "minimum distances to each residue in the  
first group are determined and plotted as a function of reisdue (sic)  
number." In this case, your central molecule would be defined as the  
*second* group. Then go through this list and count how many residues  
in the first group are within the g_rdf defined first solvation shell.


-- original message --

Hai All....
Did anyone know a program to look at the coordination number for molecules???


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