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apallath / WHAM

Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
https://apallath.github.io/WHAM/
MIT License
12 stars 1 forks source link

Output individual window biased free energies #5

Closed apallath closed 3 years ago

apallath commented 3 years ago

Useful for future debugging purposes

apallath commented 3 years ago

Done, for binned implementations. Won't implement for binless.