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Published October 23, 2020 | Version 0.8.0
Software Open

openforcefield/openforcefield: 0.8.0 Virtual Sites and Bond Interpolation

Creators

  • 1. @openforcefield
  • 2. University of California, Irvine
  • 3. OpenEye Scientific Software
  • 4. Memorial Sloan Kettering Cancer Center
  • 5. @choderalab
  • 6. @cole-group
  • 7. @volkamerlab + @choderalab
  • 8. @MobleyLab
  • 9. @MobleyLab at UC Irvine
  • 10. UC Irvine
  • 11. Entos.AI
  • 12. Relay Tx

Description

0.8.0 Virtual Sites and Bond Interpolation

For the complete release notes, please see our documentation

This release adds our largest feature yet, SMARTS-based creation of VirtualSites (also known as off-center charges), as well as functionality to handle bond parameter interpolation based on partial bond orders.

For help getting the OpenFF Toolkit running, see our installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

Files

openforcefield/openforcefield-0.8.0.zip

Files (70.4 MB)

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md5:3a5bf530461719d189271fc9caaa4e01
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Additional details

Related works

Is supplement to
https://github.com/openforcefield/openforcefield/tree/0.8.0 (URL)