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

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arxiv 2203.11362 v1 pith:7RROV4LF submitted 2022-03-21 cond-mat.stat-mech

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

Steven W. Hall (Department of Chemical Engineering , Materials Science , University of Minnesota) , Grisell D\'iaz Leines (Yusuf Hamied Department of Chemistry , University of Cambridge) , Sapna Sarupria (Department of Chemistry , University of Minnesota , Department of Chemical
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Biomolecular Engineering Clemson University) Jutta Rogal (Department of Chemistry New York University Fachbereich Physik Freie Universit\"at Berlin)
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classification cond-mat.stat-mech
keywords samplingexchangefluxforwardguideinterfacepracticalreplica
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Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. 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 complexity, providing a general guide for the critical assessment of RETIS and FFS simulations.

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