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.
Chris.
-- original message --
Hai All....
Did anyone know a program to look at the coordination number for molecules???
Thanks...
IMA
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