[gmx-users] calculating the RDF of the molecular center of mass with GROMACS 2016-beta2

yamashita.ryoto.82s at st.kyoto-u.ac.jp yamashita.ryoto.82s at st.kyoto-u.ac.jp
Tue Dec 13 04:00:13 CET 2016

Dear GROMACS users,

I started to use GROMACS 2016-beta2 recently, and I found that gmx rdf had been changed.
I read the manual(http://manual.gromacs.org/documentation/2016-beta2/onlinehelp/gmx-rdf.html), but I couldn't understand  exactly how to use gmx rdf. So tell me the following command is right or not.

I want to calculate the rdf of the molecular center of mass.
I executed the following command.
>>gmx rdf -f oligomer.trr -s oligomer.tpr -selrpos mol_com -o rdf-oligomer.xvg
Then I selected 2(MOL).

Is it right to write "-selrpos mol_com" to calculate the rdf of the molecular center of mass?

Thanks for reading.


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