[gmx-users] output dispersion correction and coul. recip. for energy groups

[Yongchul Chung]

Hi gmx-users,

I am using grommacs-5.0.2 with gpu acceleration. I am simulating two energy
groups.

Is there a way to output reciprocal coulomb and dispersion correction
between each energy groups? It is odd to see GROMACS reports LJ and
Coulombic interaction energies between two groups without dispersion
correction and reciprocal sum.

Greg

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Yongchul G. Chung
Postdoctoral Fellow
Snurr Research Group
Department of Chemical and Biological Engineering
Northwestern University
Evanston, IL 60208