Software Open Access
David L. Mobley; Caitlin Bannan; John Chodera; Camila; cbayly13; Nathan Lim
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.
smirky chemical space samplers: improves small molecule tests sets (such as MiniDrugBank) used for
smirky samplers. Fixes issues with
smirky sampler. Improved
smirky examples and README clarifications.