Fast Solver for Large Scale Multistate Bennett Acceptance Ratio Equations.
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DOI: 10.1021/acs.jctc.8b01010
Abstract: The multistate Bennett acceptance ratio method (MBAR) and unbinned weighted histogram analysis method (UWHAM) are widely employed approaches to calculate relative free energies of multiple thermodynamic states that gain statistical precision by employing free energy… read more here.
Keywords: large scale; mbar uwham; uwham equations; multistate bennett ... See more keywords