[gmx-users] how to use gmx rdf to compute the RDF between the COMs of molecules (more than 3)
Xujun.LIANG at cea.fr
Mon Mar 14 19:51:23 CET 2016
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.
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