pymbar
pypi i pymbar

pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)

by choderalab

4.0.1 (see all)License:MIT
pypi i pymbar
Readme

Pymbar (https://simtk.org/home/pymbar) is a library that provides tools for optimally combining simulations from multiple thermodynamic states using maximum likelihood methods to compute free energies (normalization constants) and expectation values from all of the samples simultaneously.

GitHub Stars

146

LAST COMMIT

25d ago

MAINTAINERS

1

CONTRIBUTORS

23

OPEN ISSUES

83

OPEN PRs

7
VersionTagPublished
4.0.1
25d ago
3.0.5
3yrs ago
3.0.4
3yrs ago
3.0.3
5yrs ago
No alternatives found
No tutorials found
Add a tutorial