Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

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Authors: Maxime Vassaux, Shunzhou Wan, Wouter Edeling, Peter V. Coveney

Journal title: Journal of Chemical Theory and Computation

Journal number: 17

Journal publisher: American Chemical Society

Published year: 2023

Published pages: 5187-5197

DOI identifier: 10.1021/acs.jctc.1c00526

ISSN: 1549-9618