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

Type: real
Usage: ALPHA real

Description: Specifies the scaling factor that defines the movement along the defined direction

ATOM_INDEX_1

Type: integer
Aliases: MM1
Usage: ATOM_INDEX_1 integer

Description: Specifies the index of the first atom defining the direction along which the atom will be added

ATOM_INDEX_2

Type: integer
Aliases: MM2
Usage: ATOM_INDEX_2 integer

Description: Specifies the index of the second atom defining the direction along which the atom will be added

CHARGE

Type: real
Default: 0.00000000E+000
Usage: CHARGE real

Description: Specifies the charge for the added source of QM/MM potential

CORR_RADIUS

Type: real
Default: 8.00000000E-001 [angstrom]
Usage: CORR_RADIUS real

Description: Specifies the correction radius used for the QM/MM electrostatic coupling for the added source

RADIUS

Type: real
Default: 8.00000000E-001 [angstrom]
Usage: RADIUS real

Description: Specifies the radius used for the QM/MM electrostatic coupling for the added source