Section RESP

• Requests a RESP fit of charges. The Hartree potential should match the one of an isolated system in those points of space that are used for fitting (i.e. isolated poisson solver, and big cells). All restraints are harmonic!

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / RESP

• This section cannot be repeated and can be optional.

• Subsections

  • CONSTRAINT
  • PROGRAM_RUN_INFO
  • RESTRAINT

• Keywords

  • INTEGER_TOTAL_CHARGE
  • RESTRAIN_HEAVIES_STRENGTH
  • RESTRAIN_HEAVIES_TO_ZERO
  • RMAX
  • RMIN
  • STRIDE
  • X_HI
  • X_LOW
  • Y_HI
  • Y_LOW
  • Z_HI
  • Z_LOW

• Keyword descriptions

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

  RESTRAIN_HEAVIES_STRENGTH
  	RESTRAIN_HEAVIES_STRENGTH 0.0001
  	If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is thestrenght of the restraint on the heavy atoms.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

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

  RMAX
  	RMAX 2.5
  	Specifies the maximum distance a fit point is away from an atom.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.50000000E+00
  	Default unit: [angstrom]

  RMIN
  	RMIN 2.1
  	Specifies the minimum distance a fit point is away from an atom.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.10000000E+00
  	Default unit: [angstrom]

  STRIDE
  	STRIDE 2 2 2
  	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 optional keyword cannot be repeated and it expects a list of integers.
  	Default value: 2 2 2

  X_HI
  	X_HI 5.
  	Specifies the upper boundary of the box along X used to sample the potential.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  X_LOW
  	X_LOW -15.
  	Specifies the lower boundary of the box along X used to sample the potential.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Y_HI
  	Y_HI 5.
  	Specifies the upper boundary of the box along Y used to sample the potential.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Y_LOW
  	Y_LOW -15.
  	Specifies the lower boundary of the box along Y used to sample the potential.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Z_HI
  	Z_HI 5.
  	Specifies the upper boundary of the box along Z used to sample the potential.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Z_LOW
  	Z_LOW -15.
  	Specifies the lower boundary of the box along Z used to sample the potential.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]