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openforcefield / openff-recharge

An automated framework for generating optimized partial charges for molecules
MIT License
32 stars 4 forks source link

BCC generation and assignment goes specific -> general #129

Open lilyminium opened 1 year ago

lilyminium commented 1 year ago

Unlike other parameters in force field files, BCCs are generated and assigned such that the first parameter matched is used. This is the opposite direction to other force field parameters, where the last match is used. It would be convenient to swap to the conventional direction. If we do this, we should probably give plenty of warning so people who may have saved and use custom BCC files aren't caught out.

mattwthompson commented 1 year ago

Somehow I wasn't watching this repo - this seems like a good idea