https://github.com/yesint/umbr_int

Implementation of Umbrella Integration algorithm for unbiasing Umbrella Sampling simulations
https://github.com/yesint/umbr_int

Last synced: 19 days ago
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Implementation of Umbrella Integration algorithm for unbiasing Umbrella Sampling simulations

• Host: GitHub
• URL: https://github.com/yesint/umbr_int
• Owner: yesint
• License: cc0-1.0
• Created: 2024-02-09T13:48:38.000Z (11 months ago)
• Default Branch: main
• Last Pushed: 2024-03-30T09:15:20.000Z (9 months ago)
• Last Synced: 2024-03-30T14:57:47.484Z (9 months ago)
• Language: Python
• Size: 17.6 KB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# umbr_int

Implementation of Umbrella Integration algorithm for unbiasing Umbrella Sampling simulations

The [method](https://doi.org/10.1063/1.2052648) is taken from: Johannes Kästner and Walter Thiel, "Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration", J. Chem. Phys. 123, 144104 (2005).

This repository contains the pure Pyton implementation and an example toml input file.

The file umbr_int.f90 is my original implementation in fortran90 from 2007, which is left here for nostalgic reasons :)

Usage:

    python3 umbr_int.py inp.toml