[gmx-users] RDF com

Deva Priya devapriyachem at gmail.com
Sat Oct 17 11:32:45 CEST 2015


I am trying to calculate the rdf using the center of mass of a sulfonate
group, SO3 with other SO3 groups in the system. The SO3 group is part of a
bigger molecule. Is it appropriate to use

gmx rdf -rdf mol_com to carry out this operation or  should I use the

gmx rdf -yescom

In each case I would specify the group that contains SO3 atoms twice for
the rdf calculation.

Thanks for your help,


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