Metadata-Version: 2.1
Name: FastMBAR
Version: 1.2
Summary: A fast solver for large scale MBAR/UWHAM equations
Project-URL: Homepage, https://fastmbar.readthedocs.io
Project-URL: Bug Tracker, https://github.com/BrooksResearchGroup-UM/FastMBAR/issues
Author-email: Xinqiang Ding <Xinqiang.Ding@tufts.edu>
License: MIT License
        
        Copyright (c) 2018 Xinqiang Ding, Charles L. Brooks III
        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
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        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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License-File: LICENSE
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.11
Requires-Dist: numpy>=1.20.0
Requires-Dist: pytest>=7.4.0
Requires-Dist: scipy>=1.11.0
Requires-Dist: torch>=2.0.0
Description-Content-Type: text/x-rst

FastMBAR: A Fast Solver for Large Scale MBAR/UWHAM Equations
============================================================

The multistate Bennett acceptance ratio (MBAR) and unbinned weighted histogram analysis method (UWHAM) are
widely used approaches to calculate free energies of multiple thermodynamical states.
MBAR/UWHAM has several advantages comparing to the traditional WHAM method and 
is routinely used in alchemical free energy calculations, umbrella sampling, and
temperature/Hamiltonian replica exchange simulations to calculate relative free engines and potentials of mean force (PMF).

`FastMBAR` is a solver written in Python to solve large scale MBAR/UWHAM equations.
It can use both CPUs and GPUs.
To learn more about `FastMBAR`, please read the documentations at https://fastmbar.readthedocs.io
