A fast solver for large scale MBAR/UWHAM equations


License
MIT
Install
pip install FastMBAR==0.0.8

Documentation

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

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