Centroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics

TitleCentroid Molecular Dynamics Can Be Greatly Accelerated through Neural Network Learned Centroid Forces Derived from Path Integral Molecular Dynamics
Publication TypeJournal Article
Year of Publication2022
AuthorsLoose, TD, Sahrmann, PG, Voth, GA
JournalJ. Chem. Theory Comput.
Volume18
Issue10
Pagination5856–5863
Date Published10/2022
DOI10.1021/acs.jctc.2c00706
PubMed ID36103576
PubMed Central IDPMC9558744