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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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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