New Open Force Field Release - Sage 2.2.0

Good morning!

We are proud to announce the official release of Sage 2.2.0, the newest entry in Open Force Field’s flagship line. After diligent development and comprehensive testing, including the valuable contributions from the community and feedback, Sage 2.2.0 is now fully available.

This re-fit addresses critical issues with the geometry of epoxide groups and sulfamide groups, as well as introduces some new 5-membered ring internal angles, removes redundant parameters, and simplifies the SMIRKs pattern of one torsion. This is a partial valence re-fit, including bonds, angles, and proper torsions. Full details of the refit are available here.

To get started with Sage 2.2.0:
- install the latest release of the openff-forcefields package, version 2024.04.0, available on conda.
- Load the force field using either openff-2.2.0.offxml or openff_unconstrained-2.2.0.offxml depending on your requirements for hydrogen bond length constraints.

And get to modeling!

We encourage all users to begin using Sage 2.2.0 in their work. Your feedback is invaluable to the project; please share your experiences and any issues on their Github issue tracker. Your insights help us continually refine the tools to better meet your research needs.

If you have more questions, the Open Force Field team will be present in Leiden at the OMSF Symposium 2024. Register today!