Check our new paper in JCTC:
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials.
T. Plé, N. Mauger, O. Adjoua,T. Jaffrelot-Inizan, L. Lagardère, S. Huppert, J.-P. Piquemal, J. Chem. Theory. Comput., 2023, 19, 5, 1432–1445 (COVER) [HAL][ArXiv]
DOI: 10.1021/acs.jctc.2c01233