Releases: openforcefield/smarty
0.1.5
Major new ForceField improvements/features: Implements GBSA support and constraints for the SMIRNOFF (formerly SMIRFF) ForceField functionality; updates SMIRNOFF spec substantially to include these changes. Makes various fixes to smirff99Frosst prototype general small molecule force field.
On smarty/smirky chemical space samplers: improves small molecule tests sets (such as MiniDrugBank) used for smarty and smirky samplers. Fixes issues with smirky sampler. Improved smarty/smirky examples and README clarifications.
0.1.4
Substantial updates to ForceField functionality and sampling over atom and parameter types. SMIRFF (to be renamed SMIRNOFF) forcefields are functional and reasonably well tested, and can in principle be used for small molecules in conjunction with AMBER protein forcefields via merging of OpenMM systems (for which there is now utility functionality in forcefield_utils, utilizing parmed).
