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A protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
Demuynck, Ruben, Wieme, Jelle, Rogge, Sven M. J., Dedecker, Karen D, Vanduyfhuys, Louis, Waroquier, Michel, Van Speybroeck, VeroniqueLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.8b00725
Date:
October, 2018
File:
PDF, 3.08 MB
english, 2018