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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
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Test against OpenFF instead of GAFF #216

Open ijpulidos opened 1 month ago

ijpulidos commented 1 month ago

Due to the various issues with GAFF parameterization in ambertools, support for it in openmmforcefields has been temporarily dropped. we should consider testing against OpenFF instead of GAFF. This would also help fixing the current CI test failures.