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Path sampling approaches have become invaluable tools to explore themechanisms and dynamics of so-called rare events that are characterized bytransitions between metastable states separated by sizeable free energybarriers. Their practical application, in particular to ever more complexmolecular systems, is, however, not entirely trivial. Focusing on replicaexchange transition interface sampling (RETIS) and forward flux sampling (FFS),we discuss a range of analysis tools that can be used to assess the quality andconvergence of such simulations which is crucial to obtain reliable results.The basic ideas of a step-wise evaluation are exemplified for the study ofnucleation in several systems with different complexity, providing a generalguide for the critical assessment of RETIS and FFS simulations.

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