DDAPC_RESTRAINT

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

Type: integer[ ]
Usage: ATOMS {integer} {integer} .. {integer}

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

COEFF

Type: real[ ]
Usage: COEFF 1.0 -1.0

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

FUNCTIONAL_FORM

Type: enum
Default: RESTRAINT
Usage: FUNCTIONAL_FORM RESTRAINT

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

Valid values:

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

• CONSTRAINT Constraint form: s*(q-t)

STRENGTH

Type: real
Default: 1.00000000E-001
Usage: STRENGTH {real}

Description: force constant of the restraint [Edit on GitHub]

TARGET

Type: real
Default: 1.00000000E+000
Usage: TARGET {real}

Description: target value of the restraint [Edit on GitHub]

TYPE_OF_DENSITY

Type: enum
Default: FULL
Usage: TYPE_OF_DENSITY (FULL|SPIN)

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

Valid values:

• FULL Full density

• SPIN Spin density