Published March 24, 2017 | Version 0.1.5
Software Open

open-forcefield-group/smarty: 0.1.5

Creators

  • 1. University of California, Irvine
  • 2. Mobley Group, University of California, Irvine
  • 3. Memorial Sloan-Kettering Cancer Center
  • 4. @MobleyLab

Description

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.

Files

open-forcefield-group/smarty-0.1.5.zip

Files (96.4 MB)

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Additional details

Related works

Is supplement to
https://github.com/open-forcefield-group/smarty/tree/0.1.5 (URL)