Lee Soin wrote:
Hello!
I've read from the manual that the mdp option energygrp_excl can exclude
pairs of energy groups for non-bonded interactions. But now I would like to
remove all other non-bonded interactions but retain the repulsive part of
the VDW interaction for a pair of energy group. Is there a way to do so?
Use grompp -pp to get a fully preprocessed .top file, and edit that to
zero all the charges and dispersive LJ parameters.
Mark
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