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Changes to the GBSA spec and implementation #47

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j-wags opened this issue Aug 15, 2019 · 1 comment
Open

Changes to the GBSA spec and implementation #47

j-wags opened this issue Aug 15, 2019 · 1 comment

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@j-wags
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j-wags commented Aug 15, 2019

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.

@mattwthompson
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Since any implementation changes appear to be blocked by specification changes, I'm triaging this to the standards repository.

@mattwthompson mattwthompson transferred this issue from openforcefield/openff-toolkit Jan 27, 2023
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