Practical guide to replica exchange transition interface sampling and forward flux sampling

Hall, Steven W.; Díaz Leines, Grisell; Sarupria, Sapna; Rogal, Jutta

doi:10.1063/5.0080053

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Practical guide to replica exchange transition interface sampling and forward flux sampling

Hall, Steven W.·Díaz Leines, Grisell·Sarupria, Sapna·Rogal, Jutta

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Abstract

Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of the so-called rare events that are characterized by transitions between metastable states separated by sizable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Here, focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations, which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexities, providing a general guide for the critical assessment of RETIS and FFS simulations.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Complex chemical systems Free energy landscapes Molecular dynamics

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Hall, Steven W., Díaz Leines, Grisell, Sarupria, Sapna, Rogal, Jutta. 2022-05-24. Practical guide to replica exchange transition interface sampling and forward flux sampling. https://doi.org/10.1063/5.0080053

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