[gmx-users] RDF: mol_com and atom at the same time

Thomas Schlesier schlesi at uni-mainz.de
Fri Dec 23 13:30:27 CET 2011


Dear all,
i would like to know if it is possible to get the rdf between the center 
of mass of a molecule and individual atoms of said molecule?
In my case i have mesitylene and i would like to calculate the RDF 
between the COM and the Methyl-carbon-atoms.
My problem is that i would need the options '-rdf mol_com' and '-rdf 
atom' at the same time. The only idea i have is to use '-yescom' and 
make the analysis for each molecule individually and then average 
overall the resulting RDFs.
But probably there is an easier solution?
greetings
thomas



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