Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

By Ruben Demuynck, Jelle Wieme, Sven M. J. Rogge, Karen D. Dedecker, Louis Vanduyfhuys, Michel Waroquier and Veronique Van Speybroeck

Publisher: American Chemical Society (ACS)

Year: 2018

DOI identifier: 10.1021/acs.jctc.8b00725

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Provided by: MUCC (Crossref)

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