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Published December 21, 2016 | Version 0.1.4
Software Open

open-forcefield-group/smarty: 0.1.4

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

Description

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).

Files

open-forcefield-group/smarty-0.1.4.zip

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Additional details