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https://github.com/nlesc-nano/auto-fox
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
https://github.com/nlesc-nano/auto-fox
chemistry forcefield forcefield-parameterization molecular-mechanics python quantum-mechanics science
Last synced: about 1 month ago
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A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
- Host: GitHub
- URL: https://github.com/nlesc-nano/auto-fox
- Owner: nlesc-nano
- License: lgpl-3.0
- Created: 2019-02-13T12:24:00.000Z (almost 6 years ago)
- Default Branch: master
- Last Pushed: 2024-02-01T15:04:06.000Z (10 months ago)
- Last Synced: 2024-10-07T19:12:13.817Z (about 1 month ago)
- Topics: chemistry, forcefield, forcefield-parameterization, molecular-mechanics, python, quantum-mechanics, science
- Language: Python
- Homepage:
- Size: 723 MB
- Stars: 9
- Watchers: 4
- Forks: 8
- Open Issues: 6
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Metadata Files:
- Readme: README.rst
- Changelog: CHANGELOG.rst
- Contributing: CONTRIBUTING.rst
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.rst
- Citation: CITATION.cff