Section RESTRAINT

• 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

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / RESP / RESTRAINT

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ATOM_COEF
  • ATOM_LIST
  • STRENGTH
  • TARGET

• Keyword descriptions

  ATOM_COEF
  	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
  	This optional keyword cannot be repeated and it expects a list of reals.

  ATOM_LIST
  	ATOM_LIST 3 4
  	Defines the list of atoms involved in this restraint
  	This required keyword can be repeated and it expects a list of integers.

  STRENGTH
  	STRENGTH 0.001
  	the target value for the constraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-03

  TARGET
  	TARGET 0.0
  	the target value for the restraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00