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. If QMMM is on, the type of each atom should be specified on the corresponding line.

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.

QM/MM

To perform QM/MM calculation

QM

To perform only QM calculation

MM

To perform only MM calculation

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).