pymbar 4.0.3
pip install pymbar
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Python implementation of the multistate Bennett acceptance ratio (MBAR) method
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- License: MIT License (MIT)
- Author: Levi N. Naden and Jaime Rodriguez-Guerra and Michael R. Shirts and John D. Chodera
- Tags molecular mechanics, forcefield, Bayesian parameterization
- Requires: Python >=3.6
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Pymbar (https://simtk.org/home/pymbar) is a library that provides tools for optimally combining simulations from multiple thermodynamic states using maximum likelihood methods to compute free energies (normalization constants) and expectation values from all of the samples simultaneously.
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Unverified details
These details have not been verified by PyPIProject links
Meta
- License: MIT License (MIT)
- Author: Levi N. Naden and Jaime Rodriguez-Guerra and Michael R. Shirts and John D. Chodera
- Tags molecular mechanics, forcefield, Bayesian parameterization
- Requires: Python >=3.6
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- License
- Programming Language
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