Section ADD_MM_CHARGE

• Specify information to add a classical charge before the QM/MM energies and forces evaluation

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / LINK / ADD_MM_CHARGE

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ALPHA
  • ATOM_INDEX_1
  • ATOM_INDEX_2
  • CHARGE
  • CORR_RADIUS
  • RADIUS

• Keyword descriptions

  ALPHA
  	ALPHA REAL
  	Specifies the scaling factor that defines the movement along the defined direction
  	This optional keyword cannot be repeated and it expects precisely one real.

  ATOM_INDEX_1
  	ATOM_INDEX_1 INTEGER
  	Specifies the index of the first atom defining the direction along which the atom will be added
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: MM1

  ATOM_INDEX_2
  	ATOM_INDEX_2 INTEGER
  	Specifies the index of the second atom defining the direction along which the atom will be added
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: MM2

  CHARGE
  	CHARGE REAL
  	Specifies the charge for the added source of QM/MM potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  CORR_RADIUS
  	RADIUS REAL
  	Specifies the correction radius used for the QM/MM electrostatic coupling for the added source
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E-01
  	Default unit: [angstrom]

  RADIUS
  	RADIUS REAL
  	Specifies the radius used for the QM/MM electrostatic coupling for the added source
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 8.00000000E-01
  	Default unit: [angstrom]