Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials

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Authors: Plé, Thomas; Mauger, Nastasia; Adjoua, Olivier; Jaffrelot-Inizan, Théo; Lagardère, Louis; Huppert, Simon; Piquemal, Jean-Philip

Journal title: J. Chem. Theory. Comput.

Journal number: 11

Journal publisher: American Chemical Society

Published year: 2023

Published pages: 1432–1445

DOI identifier: 10.1021/acs.jctc.2c01233

ISSN: 1549-9618