This release adds openff-2.2.1.offxml and openff_unconstrained-2.2.1.offxml, Sage 2.2.1, which is identical to the Sage 2.2.1 release candidate. Compared to Sage 2.2.0, it fixes some linear angles to stay at 180 degrees. Code, environments, and data used to fit this force field can be found here.
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.