Setting up a biomolecular QM/MM simulation in CP2K from an existing AMBER / CHARMM-GUI system is currently a manual, expert task: users hand-enumerate the QM region, define every boundary LINK atom, ...
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Computational Biology Unit, Department of Informatics, University of Bergen, Bergen 5008, Norway Department of Molecular Medicine, Morsani College of Medicine, University of South Florida, Tampa, ...
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