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Nomenclature and TerminologyThis section summarizes the naming conventions that are used throughout this document. Some of the terminology has already been described in the previous section. Since the nomenclature describing the link bonds can be somewhat confusing we recommend that special attention be given to this section. Full QM/MM system vs. QM model systemLink bonds and capping atoms QM, MM and LI atom types Atom types QM/MM type or QM/MM atom type (MM, QM or LI) Force Field atom type ADF atoms or ADF fragments | |