Rare Event Kinetics from Adaptive Bias Enhanced Sampling.
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DOI: 10.1021/acs.jctc.2c00806
Abstract: We introduce a novel enhanced sampling approach named on-the-fly probability enhanced sampling (OPES) flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived from the OPES approach [Invernizzi… read more here.
Keywords: enhanced sampling; adaptive bias; rare event; kinetics adaptive ... See more keywords