A comparison of weighted ensemble and Markov state model methodologies.

Abstract

Computation of reaction rates and elucidation of reaction mechanisms are two of the main goals of molecular dynamics (MD) and related simulation methods. Since it is time consuming to study reaction mechanisms over long time scales using brute force MD simulations, two ensemble methods, Markov State Models (MSMs) and Weighted Ensemble (WE), have been… (More)
DOI: 10.1063/1.4921890

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