[HybridTopologyFactory] `CustomNonbondedForce` cutoff doesn't match `NonBondedForce`
IAlibay opened this issue · comments
If two endstate systems are built with a non-1.0 nm cutoff, the HybridTopologyFactory will set the NonBondedForce to that cutoff value, but will leave CustomNonbondedForce to its default value of 1.0.
It's unclear if this is an intended feature or a bug. It looks like RestCapableHybridTopologyFactory does add a cutoff to custom_force, but it would be great to also be able to do this in the base class (if possible).
How to reproduce
A quick way to reproduce is to manually force an 'nonbondedCutoff': 0.9 entry to the SystemGenerator calls in relative_setup.
Could I maybe ping this again please? I'm happy to fix this, but I would need to know if it's a feature or a bug.
Apologies for the delayed response, I don't recall this being an intended behavior, will raise this up in the next perses dev meeting. Thanks for bringing this up.
This seems like a bug and we should be setting the _add_nonbonded_force_terms for the HybridTopologyFactory, we should also add a test for this. Thanks for reporting!
closed via #1230