Energy group exclusions are not (yet) implemented for the Verlet scheme

Tsjerk / Backward

Mapping from Coarse Grain Models to Atomistic (and Back)

GNU General Public License v2.0

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Energy group exclusions are not (yet) implemented for the Verlet scheme #4

Open sizeineb opened 5 years ago

jbarnoud commented 5 years ago

I did run initram successfully with these exclusions just commented out. I am sure they are there for a reason, but how bad would it be to just remove them?

ricalessandri commented 5 years ago

@jbarnoud For the big systems I am dealing with (~400 000 atoms after backmapping), they are useful. I have actually a backward version which even uses soft-core potentials for the 2nd minimization step instead of going straight to fully nonbonded interactions.

PR #5 should fix this error, which was probably obtained because running a GMX version > 5.x.