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Sage 2.3.0 Release Candidate 1

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@j-wags j-wags released this 12 Sep 04:32
· 34 commits to main since this release
ab46919

This release adds openff-2.3.0-rc1.offxml and openff_unconstrained-2.3.0-rc1.offxml. Sage 2.3.0-rc1 is the first OpenFF force field to use the AshGC neural network charge model to assign charges. Both vdW parameter values and valence parameter values have been re-fit. Compared to 2.2.1, it splits torsions so that a single torsional parameter only covers a central bond with a single multiplicity. It also adds some bond and angle parameters to fix targeted chemistries.

This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, atomic Xe, and the monoatomic ions Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I-. The parameters have been co-optimized to TIP3P water, therefore this force field also contains parameters for TIP3P, including bond length constraints.