[gmx-users] how to use gmx rdf to compute the RDF between the COMs of molecules (more than 3)

[LIANG Xujun]

Dear GROMACS users,

Recently, I am trying to compute the RDF between the COMs of five molecules using gmx rdf. The detailed command I wrote is as follows:

 gmx rdf -f *.xtc -s *.tpr -n *.ndx -b * -e * -rdf mol_com -norm -o rdf.xvg

I've made an index file of a group formed by the five molecules, and use -rdf mol_com to specify to compute the RDF between the COMs of the five molecules. Can anybody tell me whether I am correct?

Thanks in advance.

Xujun Liang