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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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Change default forcefield to latest openff #160

Closed ijpulidos closed 1 year ago

ijpulidos commented 1 year ago

I think we want to change the default force field to the latest release of openff (2.1.0 to date) in all the functions and methods that require it.

For example openmm_system_from_graph in deploy.py is one example of such.

ijpulidos commented 1 year ago

Since the latest espaloma model rc (trained by @kntkb ) was trained using openff 2.0.0, we probably want to make this the default for this release/version.

ijpulidos commented 1 year ago

This is also related to https://github.com/openmm/openmmforcefields/pull/271