Sculpting bespoke mountains: Determining free energies with basis expansions

Jonathan K. Whitmer, Aaron M. Fluitt, Lucas Antony, Jian Qin, Michael McGovern, Juan J. De Pablo

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10 Scopus citations


The intriguing behavior of a wide variety of physical systems, ranging from amorphous solids or glasses to proteins, is a direct manifestation of underlying free energy landscapes riddled with local minima separated by large barriers. Exploring such landscapes has arguably become one of statistical physics's great challenges. A new method is proposed here for uniform sampling of rugged free energy surfaces. The method, which relies on special Green's functions to approximate the Dirac delta function, improves significantly on existing simulation techniques by providing a boundary-agnostic approach that is capable of mapping complex features in multidimensional free energy surfaces. The usefulness of the proposed approach is established in the context of a simple model glass former and model proteins, demonstrating improved convergence and accuracy over existing methods.

Original languageEnglish (US)
Article number044101
JournalJournal of Chemical Physics
Issue number4
StatePublished - Jul 28 2015

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