[gmx-users] mdrun -rerun
nedomacho at gmail.com
Thu Jul 13 21:55:31 CEST 2017
I have a system that a subsystem of interest (molecules BUT and CBD) and
the solvent (DEC). I have simulated it and have a trajectory.
I would like to find out the total energy of interaction between BUT and
CBD as a function of simulated time, so my thought is to do -rerun and
exclude the interactions in the following group pairs:
When setting energygrp-excl with the following pairs, I immediately get a
grompp error saying that DEC isn't an energy group. Since I've never done
this before, can you please share your wisdom?
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