[gmx-users] energygrps.....

[Christian Kandt]

Hi all!

We got a simulation system consisting of protein, lipid, water and a
ligand and we like to have the interaction energies written out for each
of our four components. When included as ENERGYGRPS in the MDP-file the
first three work fine but the ligand does not, as grompping produces:

Fatal error: Atom 3023 in multiple Energy Mon. groups (15 and 0)


Since our ligand is incorporated as an artificial amino acid and thus is
part of the protein group, how is it possible to extract both the
energies of the whole protein and a single specified residue?

Thanks in advance,
Christian Kandt.



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