[gmx-users] pair interaction energy decomposition analysis

[Ngo Son Tung]

Dear Gromacs Users,

I need calculate pair interaction energy decomposition analysis between 
Aromatic hydrocarbon ring and protein to discovery distribution of
aromactic hydrocarbon ring of drug candidate in the interaction of ligand
and protein. However, when I try to run MD with zero step from the complex
structure that get from MD simulation by set:

energygrps = protein ROU

ROU is the atoms group of aromactic hydrocarbon ring that was define by
index.ndx file, and I have error:

atoms 389 and 391 in charge group 1 of molecule type 'LIG' are in
different energy groups

LIG is name of my non-protein compound.

So, How I can fix this problem to calculate pair interaction energy
decomposition between the aromactic hydrocarbon ring of ligand with
protein?

Regards,

-- 
Son Tung Ngo