Shirts MR and Chodera JD. Statistically optimal analysis of samples from multiple equilibrium states. J. Chem. Phys. 129:124105
A Python implementation of the multistate Bennett acceptance ratio (MBAR) method for estimation of expectations and free energy differences (and their statistical uncertainties) from multiple equilibrium simulations at different thermodynamic states.
Note that pymbar is been migrated to GitHub:http://github.com/choderalab/pymbar
Available Downloads and Their Potential Uses: A Python implementation of the MBAR estimator is available for download, as well as a number of examples applying MBAR to common applications in computational chemistry.
Purpose/Synopsis: Analyze data from multiple equilibrium simulations at different thermodynamic states
Audience: Computational chemists and statistical physicists
Long Term Goals and Related Uses: This project provides a Python reference implementation of the multistate Bennett acceptance ratio (MBAR) method for the analysis of multiple equilibrium simulations at different thermodynamic states
Ontology Classification: Data_Analysis_Software, Statistical_Analysis
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Keywords: analysis, MBAR, multistate Bennett acceptance ratio, WHAM
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