Adding offline mbar analysis - Githubissues

choderalab / chiron

Differentiable Markov Chain Monte Carlo

https://github.com/choderalab/chiron/wiki

MIT License

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Adding offline mbar analysis #15

Closed wiederm closed 7 months ago

wiederm commented 7 months ago

Description

This PR simplifies and removes much of the logic contained in the multistate sampler and adds support for offline free energy estimate based on MBAR.

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] refactor multistate class
[x] store multistate energy matrix
[x] add MBAR analysis
[x] add free energy testcase (harmonic oscillator with different spring constant)

Status

[x] Ready to go