search

openforcefield / standards

A repository of the standards employed across the Open Force Field Consortium.
https://openforcefield.github.io/standards
MIT License
1 stars 3 forks source link

Changes to the GBSA spec and implementation #47

Open j-wags opened 4 years ago

j-wags commented 4 years ago

Is your feature request related to a problem? Please describe. Per "Open questions" in https://github.com/openforcefield/openforcefield/pull/363#issue-289515342, 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 commented 1 year ago

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