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

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

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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. 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.

Original languageEnglish (US)
Article number200901
JournalJournal of Chemical Physics
Issue number20
StatePublished - May 28 2022

Bibliographical note

Funding Information:
J.R. acknowledges financial support from the Deutsche Forschungsgemeinschaft (DFG) through the Heisenberg Programme under Project No. 428315600. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0015448. S.S. acknowledges the National Science Foundation (CAREER Grant Award No. 1653352) and the Ruhr University Bochum RESOLV Cluster of Excellence for support to travel to and stay in Germany. Clem-son University is acknowledged for generous allotment of compute time on the Palmetto cluster. G.D.L. acknowledges support from Conacyt-Mexico through fellowship (Reference No. 220644) and from the Isaac Newton Trust [Grant Reference No. 20.40(h)].

Publisher Copyright:
© 2022 Author(s).

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