Published July 24, 2024 | Version 0.14.1
Software Open

openmm/openmmforcefields: 0.14.1 Bring back GAFFTemplateGenerator for OpenMM >=7.6.0

Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. @choderalab & @OpenFreeEnergy
  • 3. Open Molecular Software Foundation
  • 4. Chodera Lab // MSKCC
  • 5. Stanford University
  • 6. @rahko-ai
  • 7. @cole-group
  • 8. @openforcefield

Description

0.14.1 Bring back GAFFTemplateGenerator for OpenMM >=7.6.0

This release brings back GAFF force feild support for all versions of OpenMM previously supported. Additionally, we now use the output of parmchk2 for all GAFF parameters. Previously we used gaff.dat + parmchk2 output to generate forcefield parameters. Functionally this doesn't change the end user experience but means we do not need to create new forcefield XML files for newer GAFF versions and now support whatever GAFF versions that parmchk2 supports for the installed AmberTools version.

Deprecation Notice

The XML files in openmmforcefields/ffxml/amber/gaff/ffxml may be removed in a future release.

Files

openmm/openmmforcefields-0.14.1.zip

Files (31.0 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/openmm/openmmforcefields/tree/0.14.1 (URL)