QMMM

Set type of QM/MM calculations want to be run. Possibilities are QM fora pure QM calculation. MM for a pure Moleculare Mechanics calculation. Or QM/MM for a hybrid calculations with QM and MM methods. Default QM

COUPLING=

Set the type of QM/MM coupling. It can be MECHANICAL coupling. Neglected external charges interactions between MM atoms and QM atoms or ELECTROSTATIC coupling. Including external charges interactions between MM atoms and QM atoms.

CHR=

Set type of reading charges. Two options are possible, input (CHR=INPUT) reading charges from input file (in geometry Q=). Other possibility is to read MM charges from FFDS parameters file (CHR=FFDS).