Profiling and optimization

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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Profiling and optimization #21

Open apallath opened 2 years ago

apallath commented 2 years ago

Make WHAM go faster!

apallath commented 2 years ago

Switch from autograd to analytical derivatives.

apallath commented 2 years ago

Autograd -> analytical derivatives done (and tested) for binless WHAM. Still need to do this for binned WHAM.