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We introduce a novel enhanced sampling approach named OPES flooding forcalculating the kinetics of rare events from atomistic molecular dynamicssimulation. This method is derived from theOn-the-fly-Probability-Enhanced-Sampling (OPES) approach [Invernizzi andParrinello, JPC Lett. 2020], which has been recently developed for calculatingconverged free energy surfaces for complex systems. In this paper, we describethe theoretical details of the OPES flooding technique and demonstrate theapplication on three systems of increasing complexity: barrier crossing in atwo-dimensional double well potential, conformational transition in the alaninedipeptide in gas phase, and the folding and unfolding of the chignolinpolypeptide in aqueous environment. From extensive tests, we show that thecalculation of accurate kinetics not only requires the transition state to bebias-free, but the amount of bias deposited should also not exceed theeffective barrier height measured along the chosen collective variables. Inthis vein, the possibility of computing rates from biasing suboptimal orderparameters has also been explored. Furthermore, we describe the choice ofoptimum parameter combinations for obtaining accurate results from limitedcomputational effort.

Rare Event Kinetics from Adaptive Bias Enhanced Sampling