Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

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Authors: Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Rothlisberger

Journal title: Journal of Chemical Theory and Computation

Journal number: 15/10

Journal publisher: American Chemical Society

Published year: 2019

Published pages: 5601-5613

DOI identifier: 10.1021/acs.jctc.9b00424

ISSN: 1549-9618