Run complete protein-ligand benchmark set with openff-2.1.0rc1 to test benchmark scripts

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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Open jchodera opened 1 year ago

jchodera commented 1 year ago

We should run a complete benchmark with openff-2.1.0rc1 to be sure everything is working and have a good baseline for espaloma comparisons.