MOVE_MM_CHARGE

Section can be repeated.

Specify information to move a classical charge before the QM/MM energies and forces evaluation [Edit on GitHub]

Keywords

ALPHA: real

Usage: ALPHA real

Specifies the scaling factor that defines the movement along the defined direction [Edit on GitHub]

ATOM_INDEX_1: integer

Aliases: MM1

Usage: ATOM_INDEX_1 integer

Specifies the index of the MM atom involved in the QM/MM link to be moved [Edit on GitHub]

ATOM_INDEX_2: integer

Aliases: MM2

Usage: ATOM_INDEX_2 integer

Specifies the index of the second atom defining the direction along which the atom will be moved [Edit on GitHub]

CORR_RADIUS: real = 0.00000000E+000 [angstrom]

Usage: RADIUS real

Specifies the correction radius used for the QM/MM electrostatic coupling after movement [Edit on GitHub]

RADIUS: real = 0.00000000E+000 [angstrom]

Usage: RADIUS real

Specifies the radius used for the QM/MM electrostatic coupling after movement [Edit on GitHub]