Irfan Alibay

Thanks for raising this @mattwthompson ! > I don't know how much of an impact using 10 A has, but OpenFF's force fields thus far are trained with a 9...

We're passing the cutoff on object creation here: https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/protocols/openmm_utils/system_creation.py#L97 Which then gets used within SystemGenerator here: https://github.com/openmm/openmmforcefields/blob/0.12.0/openmmforcefields/generators/system_generators.py#L333 That being said, one thing to note is that we should add some...

@mattwthompson I'm going to re-open this issue, not for the "nonbonded cutoff isn't being passed" issue, but rather "the default nonbonded cutoff value is 1.0 when it should be 0.9"....

Thanks for writing this report @mattwthompson ! For some extra context here - we briefly discussed this at the last Perses sync call. The short summary is that in folk's...

I'm reopening this issue because the underlying problem hasn't been addressed. Langevin integrators are going to be needed for simulation types where barostats don't make a lot of sense -...

Just to say - implicit solvent is going to happen near term, as it's already compatible with the AFE protocol. I have experimental validation work that will need this pretty...

Key stakeholders: - OpenFE internal team - OpenFE board - OpenFE developers (e.g. FEFlow) - OpenFE direct users / collaborators - OMSF - OpenFF - Alchemiscale - ASAP - General...

TODO: - [ ] Document - where does this checklist live? - [ ] Define what testing the branch means

If we're making a minor release this sprint, we should try to get this written somewhere.

I've handed this over to @hannahbaumann to drive forward whilst I'm OOO in case folks feel like pushing this for 1.0.