Open sizeineb opened 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.
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?