Practical guide to replica exchange transition interface sampling and forward flux sampling
| Autor: | Hall, Steven W., Leines, Grisell Díaz, Sarupria, Sapna, Rogal, Jutta |
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| Rok vydání: | 2022 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1063/5.0080053 |
| Popis: | 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. Comment: 25 pages, 30 figures. The following article has been accepted by The Journal of Chemical Physics. After it is published, it will be found at https://aip.scitation.org/journal/jcp |
| Databáze: | arXiv |
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