[gmx-users] COM-RDF calculation

Maghesree Chakraborty maghesree.c at gmail.com
Tue Sep 12 18:47:33 CEST 2017

I am trying to calculate the center of mass (COM) rdfs for methanol

I have noticed that in gromacs 2016 there is neither -com nor -rdf option
for gmx rdf. I have used the following instead:

gmx rdf -f traj.trr -n index.ndx -s topol.tpr -pbc -seltype whole_mol_com
-selrpos whole_mol_com

I am wondering if I am calculating the COM-COM rdf correctly with the
specified options. It will be great if someone can confirm if this is
correct or let me know where I am wrong. Thank you.

M. Chakraborty

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