https://github.com/markovmodel/basissets

Basis sets for variational approach for conformational dynamics (VAC)
https://github.com/markovmodel/basissets

Last synced: 10 months ago
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Basis sets for variational approach for conformational dynamics (VAC)

• Host: GitHub
• URL: https://github.com/markovmodel/basissets
• Owner: markovmodel
• Created: 2016-09-22T12:32:26.000Z (almost 10 years ago)
• Default Branch: basissets
• Last Pushed: 2016-09-22T12:33:28.000Z (almost 10 years ago)
• Last Synced: 2025-01-19T16:23:19.310Z (over 1 year ago)
• Language: Python
• Size: 3.35 MB
• Stars: 0
• Watchers: 5
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

          
Basissets for Variational Approach for conformation dynamics (VAC)

==================================================================

This package provides basis sets for molecular dynamics (MD), 

and in particular protein dynamics. See [1] for a first approach in this direction.

References

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[1] Vitalini, F., Noe, F. and Keller, B. (2015): A basis set for peptides for the

    variational approach to conformational kinetics. (In review).