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Published May 24, 2017 | Version 0.0.2
Software Open

open-forcefield-group/openforcefield: Version 0.0.2

Authors/Creators

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

Description

This version:

  • Finishes migration of many tools from smarty to openforcefield
  • Removes outdated examples and data
  • Adds support for tip3p water and constraints, tests for the same; adds water monomers
  • Extensively updates documentation
  • Updates Jupyter notebooks
  • Makes some fixes to chemical environments
  • Fixes a bug where vdW parameters for mixtures consisting of multiple references molecules could get scrambled (and adds a test for this)
  • Fixes a typo in descring the SMIRNOFF format (formerly SMIRFF) and finishes name change from SMIRFF to SMIRNOFF
  • Adds an example of generating a mixed force field for a protein-ligand complex (AMBER protein force field, SMIRNOFF ligand)

Files

open-forcefield-group/openforcefield-0.0.2.zip

Files (77.1 MB)

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Additional details

Related works

Is supplement to
https://github.com/open-forcefield-group/openforcefield/tree/0.0.2 (URL)