ADD_MM_CHARGE

Section can be repeated.

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

Keywords

• ALPHA

• ATOM_INDEX_1

• ATOM_INDEX_2

• CHARGE

• CORR_RADIUS

• RADIUS

Keyword descriptions

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 first atom defining the direction along which the atom will be added [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 added [Edit on GitHub]

CHARGE: real = 0.00000000E+000

Usage: CHARGE real

Specifies the charge for the added source of QM/MM potential [Edit on GitHub]

CORR_RADIUS: real = 8.00000000E-001 [angstrom]

Usage: RADIUS real

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

RADIUS: real = 8.00000000E-001 [angstrom]

Usage: RADIUS real

Specifies the radius used for the QM/MM electrostatic coupling for the added source [Edit on GitHub]