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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

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Examples #20

Open apallath opened 2 years ago

apallath commented 2 years ago

Add Jupyter Notebook examples on US simulations of particle in a model potential (in OpenMM), for:

[x] 1D US
[x] 1D to phi-ensemble reweighting
[x] 1D to 2D reweighting
[ ] 2D US
[ ] Sparse sampling

jcwang587 commented 1 year ago

@apallath Thank you so much for sharing this insightful package! The example you provided on umbrella sampling in 1D for a potential varying in 2D is incredibly detailed and helpful. Would you be able to provide a similar tutorial for the 2D US cases? I'd greatly appreciate it!