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Optimized convergence for multiple histogram analysis

✍ Scribed by Tristan Bereau; Robert H. Swendsen

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 377 KB
Volume: 228
Category: Article
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2009.05.011

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✦ Synopsis

We propose a new algorithm for solving the weighted histogram analysis method (WHAM) equations to estimate free energies out of a set of Monte Carlo (MC) or molecular dynamics (MD) simulations. The algorithm, based on free-energy differences, provides a more natural way of approaching the problem and improves convergence compared to the widely used direct iteration method. We also study how parameters (temperature, pressure, etc.) of the independent simulations should be chosen to optimize the accuracy of the set of free energies.

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