https://github.com/pabloferz/reactioncoordinates.jl

https://github.com/pabloferz/reactioncoordinates.jl

Last synced: 3 months ago
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• Host: GitHub
• URL: https://github.com/pabloferz/reactioncoordinates.jl
• Owner: pabloferz
• License: mit
• Created: 2020-09-05T01:59:48.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2021-07-28T14:20:22.000Z (almost 4 years ago)
• Last Synced: 2025-01-23T03:26:04.025Z (4 months ago)
• Language: Julia
• Size: 9.77 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# ReactionCoordinates.jl

This Julia package provides an interface to define [Reaction Coordinates] or Collective

Variables for arrays of structs of the positions of atoms or particles. These are the main

quantity required to perform [Enhanced Sampling] molecular dynamics simulations.

[Reaction Coordinates]: https://en.wikipedia.org/wiki/Reaction_coordinate

[Enhanced Sampling]: https://aip.scitation.org/doi/pdf/10.1063/1.5109531