A fast solver for large scale MBAR/UWHAM equations

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  • License: MIT License (MIT License Copyright (c) 2018 Xinqiang Ding, Charles L. Brooks III Permission is hereby granted, ...)
  • Author: Xinqiang Ding
  • Requires: Python >=3.8
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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

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  • License: MIT License (MIT License Copyright (c) 2018 Xinqiang Ding, Charles L. Brooks III Permission is hereby granted, ...)
  • Author: Xinqiang Ding
  • Requires: Python >=3.8
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