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

Yongchul Chung chung at northwestern.edu
Fri Dec 12 22:42:25 CET 2014

Hi gmx-users,

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

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.



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

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