https://github.com/openforcefield/protein-nmr-fit

Fit protein torsions to NMR observables
https://github.com/openforcefield/protein-nmr-fit

Last synced: 2 months ago
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Fit protein torsions to NMR observables

• Host: GitHub
• URL: https://github.com/openforcefield/protein-nmr-fit
• Owner: openforcefield
• License: mit
• Created: 2024-12-23T17:19:55.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2025-02-11T23:09:56.000Z (over 1 year ago)
• Last Synced: 2025-02-12T00:22:14.932Z (over 1 year ago)
• Language: Python
• Size: 103 KB
• Stars: 0
• Watchers: 6
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
protein-nmr-fit

# Description

Fit protein torsion to NMR observables using a reweighting approach via MBAR.

# Environment

`mamba env create -f proteinbenchmark.yaml`

# Usage

TODO