Metadata-Version: 2.4
Name: pymbar
Version: 4.0.3
Summary: Python implementation of the multistate Bennett acceptance ratio (MBAR) method
Home-page: http://github.com/choderalab/pymbar
Author: Levi N. Naden and Jaime Rodriguez-Guerra and Michael R. Shirts and John D. Chodera
Author-email: levi.naden@choderalab.org, jaime.rodriguez-guerra@choderalab.org, michael.shirts@virginia.edu, john.chodera@choderalab.org
License: MIT
Keywords: molecular mechanics,forcefield,Bayesian parameterization
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.6
License-File: LICENSE
Requires-Dist: numpy>=1.12
Requires-Dist: scipy
Requires-Dist: numexpr
Provides-Extra: jax
Requires-Dist: jax; platform_system != "Windows" and extra == "jax"
Requires-Dist: jaxlib; platform_system != "Windows" and extra == "jax"
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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.
