The dynamics of molecules are governed by rare event
transitions
between long-lived (metastable) states. To explore these transitions
efficiently, many enhanced sampling protocols have been introduced
that involve using simulations with biases or changed temperatures.
Two established statistically optimal estimators for obtaining unbiased
equilibrium properties from such simulations are the multistate Bennett
acceptance ratio (MBAR) and the transition-based reweighting analysis
method (TRAM). Both MBAR and TRAM are solved iteratively and can suffer
from long convergence times. Here, we introduce stochastic approximators
(SA) for both estimators, resulting in SAMBAR and SATRAM, which are
shown to converge faster than their deterministic counterparts, without
significant accuracy loss. Both methods are demonstrated on different
molecular systems.
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