Section RESP

• Requests a RESP fit of charges. When using a periodic Poisson solver and a periodic cell, the periodic RESP routines are used. If the Hartree potential matches with the one of an isolated system (i.e. isolated Poisson solver and big, nonperiodic cells), the nonperiodic RESP routines are automatically used. The subsections NONPERIODIC_SYS and PERIODIC_SYS do not request a nonperiodic or periodic solution, they only determine the sampling of the fitting points. All restraints are harmonic!

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / RESP

• This section cannot be repeated.

• Subsections

  • CONSTRAINT
  • NONPERIODIC_SYS
  • PERIODIC_SYS
  • PRINT
  • RESTRAINT

• Keywords

  • INTEGER_TOTAL_CHARGE
  • RESTRAIN_HEAVIES_STRENGTH
  • RESTRAIN_HEAVIES_TO_ZERO
  • STRIDE
  • WIDTH

• Keyword descriptions

  INTEGER_TOTAL_CHARGE
  	INTEGER_TOTAL_CHARGE {Logical}
  	Forces the total charge to be integer
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  RESTRAIN_HEAVIES_STRENGTH
  	RESTRAIN_HEAVIES_STRENGTH {Real}
  	If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is the strength of the restraint on the heavy atoms.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  RESTRAIN_HEAVIES_TO_ZERO
  	RESTRAIN_HEAVIES_TO_ZERO {Logical}
  	Restrain non-hydrogen atoms to zero.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  STRIDE
  	STRIDE {Integer} ...
  	The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 2 2 2

  WIDTH
  	WIDTH {Real}
  	Specifies the value of the width of the Gaussian charge distribution carried by each atom. Needs only to be specified when using a periodic Poisson solver.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.12490000E+01
  	Default unit: [angstrom^-2]