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
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Release files for FastMBAR 1.4.6
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| fastmbar-1.4.6.tar.gz | 2.5 MB | Without provenance | Details for fastmbar-1.4.6.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| fastmbar-1.4.6-py3-none-any.whl | Python 3 | none | any | Details for fastmbar-1.4.6-py3-none-any.whl |
Total release size: 2.5 MB
Release files / fastmbar-1.4.6.tar.gz
| Download URL | fastmbar-1.4.6.tar.gz |
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| Size | 2.5 MB |
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Release files / fastmbar-1.4.6-py3-none-any.whl
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| Size | 16.3 kB |
| Tags | Python 3 |
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