sage-2.2.0

Next minor version of the Sage force field. In development, do not use

Changes from Sage 2.1.0

All of these changes are a result of the torsion multiplicity work attempting to separate proper torsion parameters such that they apply only to central bonds with a single multiplicity.

Parameter changes

• t73 split into t73 and t73a
• t74 split into t74 and t74a
• t82 split into t82 and t82ax
• t83 split into t83 and t83ax
• t116 split into t116, t116a, t116b, and t116c
• t118 split into t118 and t118a
• t121 split into t121 and t121a
• t122 split into t122a, b, c, d, e, and f
• t130 split into t130a, b, c, and d
• t132 split into t132a, b, c, and d
• t133 split into t133 and t133a
• t142 split into t142a, b, c, d, e, and f
• t143 split into t143a, b, c, d, e, and f
• t157 split into t157 and t157a

Data set changes

• Sage 2.1.0 optimization set augmented with OpenFF multiplicity correction optimization set v1.0
• Sage 2.1.0 torsion drive set augmented with OpenFF multiplicity correction torsion drive data v1.1

See datasets for the full data sets in JSON format readable by openff-qcsubmit and fb-fit.tar.gz for the full ForceBalance input.

Environment changes

See fb-196.yaml for the full fitting environment. Major changes include:

• ForceBalance 1.9.6, up from 1.9.3
• openff-toolkit 0.14.5, up from 0.10.6