https://github.com/simonboothroyd/nonbonded

A management system for optimising and benchmarking molecular force fields against physical property data.
https://github.com/simonboothroyd/nonbonded

Last synced: 20 days ago
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A management system for optimising and benchmarking molecular force fields against physical property data.

• Host: GitHub
• URL: https://github.com/simonboothroyd/nonbonded
• Owner: SimonBoothroyd
• License: mit
• Created: 2020-04-30T18:10:20.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2023-01-13T09:00:59.000Z (almost 2 years ago)
• Last Synced: 2023-03-05T22:12:36.098Z (over 1 year ago)
• Language: Python
• Homepage:
• Size: 805 KB
• Stars: 7
• Watchers: 1
• Forks: 1
• Open Issues: 6
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE

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README

        
Non-Bonded Optimization and Assessment

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A repository which provides a nearly automated workflow for the automated optimization and assessment of the

non-bonded interaction parameters of force fields against physical property data sets. 

### Copyright

Copyright (c) 2020, Simon Boothroyd