RESTRAINT

Section can be repeated.

specifies a restraint on the fitted charges. This can be used to restrain values to zero. s*(sum over atom_list q_i - t)**2 [Edit on GitHub]

Keywords

ATOM_COEF
ATOM_LIST
STRENGTH
TARGET

Keyword descriptions

ATOM_COEF: real

Usage: ATOM_COEF 1.0 -1.0

Defines the coefficient of the atom in this linear restraint. If given, the restraint will be: s*(sum over atom_list c_i * q_i - t)**2 [Edit on GitHub]

ATOM_LIST: integer

Keyword can be repeated.

Usage: ATOM_LIST 3 4

Defines the list of atoms involved in this restraint [Edit on GitHub]

STRENGTH: real = 1.00000000E-003 

Usage: STRENGTH 0.001

the target value for the constraint [Edit on GitHub]

TARGET: real = 0.00000000E+000 

Usage: TARGET 0.0

the target value for the restraint [Edit on GitHub]