[gmx-users] g_enermat: group.dat file

shivangi nangia shivangi.nangia at gmail.com
Mon Feb 10 22:00:14 CET 2014

Dear Gromacs users,

I have a question regarding the input file group.dat that has to be
supplied for using g_enemat.

The manual says "With *-groups* a file must be supplied with on each line a
group to be used."

I need to calculate the interaction energy of each of my protein residue
(186 residues) with only tail groups of the bi-layer.

I am not sure what exactly to write in the group.dat file: residue numbers?
atom/bead (CG) name?

Will it use the groups I had in the index file that were incorporated in
the .edr file?

Please help.


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