[gmx-users] mdrun -rerun

[Alex]

Hi all,

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:

DEC-DEC
BUT-BUT
CBD-CBD
DEC-BUT
DEC-CBD

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?

Thank you,

Alex