Software Open Access
openforcefield/openff-toolkit: 0.10.3 Bugfix release
Jeff Wagner; Matt Thompson; David L. Mobley; John Chodera; Caitlin Bannan; Andrea Rizzi; trevorgokey; David Dotson; Jaime Rodríguez-Guerra; Josh A. Mitchell; Camila; Pavan Behara; Christopher Bayly; JoshHorton; Nathan M. Lim; Victoria Lim; Lily Wang; Sukanya Sasmal; SimonBoothroyd; Andrew Dalke; Iván Pulido; Daniel Smith; Josh Horton; Lee-Ping Wang; readthedocs-assistant; Yutong Zhao
This release fixes a bug where using Sage to parameterize a topology containing water would assign AM1BCC charges instead of TIP3P library charges. This bug was present in OpenFF Toolkit versions 0.10.1 and 0.10.2, and therefore did not affect the Sage fitting.
For the complete release notes, please see our documentation
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.
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openforcefield/openff-toolkit-0.10.3.zip
md5:81fada94fa5be73bb9c4caba10a53614 |
74.9 MB | Download |
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| Data volume | 19.1 GB | 74.9 MB |
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- Publication date:
- February 28, 2022
- DOI:
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- License (for files):
- Other (Open)