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choderalab / alchemy

Alchemical tools for OpenMM
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[WIP] Add support for alchemically-modified CustomGBForces #63

Open jchodera opened 7 years ago

jchodera commented 7 years ago

Addresses #22.

This is a first pass at adding support for additional GBSA models encoded as CustomGBForce objects.

I am using some new testsystem options I added to openmmtools in https://github.com/choderalab/openmmtools/pull/123, so travis testing will have to await cutting a new release.

jchodera commented 7 years ago

@andrrizzi : Since this wasn't merged before we migrated to openmmtools.alchemy, what do we do now?

I think this had been waiting on this openmm issue which has now been resolved, so it could easily be finished.

Who wants to port this over?

andrrizzi commented 7 years ago

I'm aware of this open PR, I just had higher priority stuff to implement. I'll be happy to port it when we'll have time/need.

jchodera commented 7 years ago

Thanks! Just wanted to make sure we had a plan!