Metadata-Version: 2.1
Name: FastMBAR
Version: 0.1.1
Summary: A fast solver for large scale MBAR/UWHAM equations
Home-page: https://github.com/xqding/FastMBAR
Author: Xinqiang Ding
Author-email: xqding@umich.edu
License: MIT
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/x-rst
License-File: LICENSE

.. image:: https://travis-ci.org/xqding/FastMBAR.svg?branch=master
    :target: https://travis-ci.org/xqding/FastMBAR

    
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
