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Is your feature request related to a problem? Please describe.
Per "Open questions" in openforcefield/openff-toolkit#363 (comment), there are several more things we could do to make a more flexible GBSAHandler class. However, these will involve creating a CustomGBForce exposing the values we choose.
This issue will serve as a location to discuss these open questions, changes to the GBSA spec, strategies for implementation, and how/whether to make the Force transferable to other simulation packages.
The text was updated successfully, but these errors were encountered:
Is your feature request related to a problem? Please describe.
Per "Open questions" in openforcefield/openff-toolkit#363 (comment), there are several more things we could do to make a more flexible GBSAHandler class. However, these will involve creating a CustomGBForce exposing the values we choose.
This issue will serve as a location to discuss these open questions, changes to the GBSA spec, strategies for implementation, and how/whether to make the Force transferable to other simulation packages.
The text was updated successfully, but these errors were encountered: