Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4927147
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Funding
- Department of Energy, Basic Energy Sciences, Materials Research Division
- University of Notre Dame
- National Science Foundation [DGE-0718123]
- University of Chicago Research Computing Center
- Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
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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. (C) 2015 AIP Publishing LLC.
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