Fast Solver for Large Scale Multistate Bennett Acceptance Ratio Equations.

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 contributions from configurations sampled at each of the simulated λ states. With the increasing availability of high throughput computing resources, a large number of configurations can be sampled from hundreds or even thousands of states. Combining sampled configurations from all states to calculate relative free energies requires the iterative solution of large scale MBAR/UWHAM equations. In the current work, we describe the development of a fast solver to iteratively solve these large scale MBAR/UWHAM equations utilizing ou

SUBMITTER: Ding X 

PROVIDER: S-EPMC6372332 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature