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

Type: real[ ]
Usage: ATOM_COEF 1.0 -1.0

Description: 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

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ATOM_LIST

Type: integer[ ]
Repeatable: yes
Usage: ATOM_LIST 3 4

Description: Defines the list of atoms involved in this restraint

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STRENGTH

Type: real
Default: 1.00000000E-003
Usage: STRENGTH 0.001

Description: the target value for the constraint

Mentions: ⭐RESP Charges

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TARGET

Type: real
Default: 0.00000000E+000
Usage: TARGET 0.0

Description: the target value for the restraint

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