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openforcefield/openff-forcefields: Version 2.0.0-rc.2 "Sage" Release Candidate

Jeff Wagner; Matt Thompson; David Dotson; hyejang; SimonBoothroyd; Jaime Rodríguez-Guerra

This major release candidate is identical to v2.0.0-rc.1 Sage except that the angle value for a16 has been changed to 180.0 * degree, as the previous value of 183 * degree causes geometry optimizers to fail to converge.

This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic ions Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. The nonbonded parameters in this force field were optimized assuming use with TIP3P water, and so TIP3P parameters are included in the force field.

Provided that early use of this force field shows no major deficiencies, this may be promoted to the full Sage release.

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