[gmx-users] g_rdf -[no]com

Vasilii Artyukhov darth.vasya at gmail.com
Fri Jan 11 15:00:51 CET 2008

Hi everybody,

I'm dealing with aqueous solutions of some small molecules. Just to clarify:

1) When I type g_rdf, is the -com option on by default? g_rdf -h makes me
suspect it is...
2) When I type g_rdf -nocom, what point of the molecule does the resulting
RDF correspond to?
3) g_rdf -h says that the -com option makes it calculate the RDF w.r.t. the
COM of the 1st molecule. What about the other one, how is it treated?

Thanks in advance,
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