https://github.com/bio-phys/binless-wham

Binless weighted histogram analysis
https://github.com/bio-phys/binless-wham

Last synced: 5 months ago
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Binless weighted histogram analysis

• Host: GitHub
• URL: https://github.com/bio-phys/binless-wham
• Owner: bio-phys
• License: mit
• Created: 2019-12-18T15:24:07.000Z (over 6 years ago)
• Default Branch: master
• Last Pushed: 2019-12-20T15:20:01.000Z (over 6 years ago)
• Last Synced: 2025-09-09T16:20:42.954Z (9 months ago)
• Language: Python
• Size: 9.77 KB
• Stars: 4
• Watchers: 4
• Forks: 2
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
Installation

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

pip install -e .

Usage

=====

Key input is an array u_kj with the relative bias energy for each structure (with respect to each biased simulation/ window).

Here k indices structures and j biased simulations.

u_kj is structured as follows:

        Window index (stru_1), u_win_1(stru_1), .. u_win_n(stru_1) 

        Window index (stru_2), u_win_1(stru_2), .. u_win_n(stru_2) 

        ...

        Window index (stru_n), u_win_1(stru_n), .. u_win_n(stru_n)

        

Here u_win_n(stru_n), stands for the energy of structure n n in simulation window/run n. Each structure has to be evaluated under each simulation condition (i.e., the the energy function acting in each window).