# DDAPC_RESTRAINT_B

Section can be repeated.

Use DDAPC charges in a restraint (check code for details) [Edit on GitHub]

Subsections

- PROGRAM_RUN_INFO

## Keywords

- ATOMS

- COEFF

- FUNCTIONAL_FORM

- STRENGTH

- TARGET

- TYPE_OF_DENSITY

## Keyword descriptions

ATOMS: integer[ ]

  Usage: ATOMS {integer} {integer} .. {integer}

  Specifies the list of atoms that is summed in the restraint [Edit on GitHub]

COEFF: real[ ]

  Usage: COEFF 1.0 -1.0

  Defines the the coefficient of the atom in the atom list (default is one) [Edit on GitHub]

FUNCTIONAL_FORM: enum = RESTRAINT

  Usage: FUNCTIONAL_FORM RESTRAINT

  Valid values:

  - `RESTRAINT` Harmonic potential: s*(q-t)**2

  - `CONSTRAINT` Constraint form: s*(q-t)

  Specifies the functional form of the term added [Edit on GitHub]

STRENGTH: real = 1.00000000E-001

  Usage: STRENGTH {real}

  force constant of the restraint [Edit on GitHub]

TARGET: real = 1.00000000E+000

  Usage: TARGET {real}

  target value of the restraint [Edit on GitHub]

TYPE_OF_DENSITY: enum = FULL

  Usage: TYPE_OF_DENSITY (FULL|SPIN)

  Valid values:

  - `FULL` Full density

  - `SPIN` Spin density

  Specifies the type of density used for the fitting [Edit on GitHub]