Section SPHERE_SAMPLING

• Specifies the parameter for sampling the RESP fitting points for molecular structures, i.e. systems that do not involve surfaces. Fitting points are sampled in spheres around the atom. All grid points in the shell defined by rmin and rmax are accepted for fitting. Default is that rmin is the vdW radius and rmax=100.0*vdW_radius, which can be overwritten by the keywords below.

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • AUTO_RMAX_SCALE
  • AUTO_RMIN_SCALE
  • AUTO_VDW_RADII_TABLE
  • RMAX
  • RMAX_KIND
  • RMIN
  • RMIN_KIND
  • X_HI
  • X_LOW
  • Y_HI
  • Y_LOW
  • Z_HI
  • Z_LOW

• Keyword descriptions

  AUTO_RMAX_SCALE
  	AUTO_RMAX_SCALE {Real}
  	IF RMAX or RMAX_KIND keywords are not present, defines the maximumn distance a fit point is away from an atom based on the formula: rmax(kind) = AUTO_RMAX_SCALE * vdW_radius(kind). The van der Waals radiii of the elements are based on data from table chosen by AUTO_VDW_RADII_TABLE.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+002

  AUTO_RMIN_SCALE
  	AUTO_RMIN_SCALE {Real}
  	IF RMIN or RMIN_KIND keywords are not present, defines the minimum distance a fit point is away from an atom based on the formula: rmin(kind) = AUTO_RMIN_SCALE * vdW_radius(kind). The van der Waals radii of the elements are based on data from table chosen by AUTO_VDW_RADII_TABLE.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  AUTO_VDW_RADII_TABLE
  	AUTO_VDW_RADII_TABLE {Keyword}
  	Select which vdW radii table to use for automatic determination of RMIN_KIND and RMAX_KIND if those are not declared explicitly
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CAMBRIDGE
  	List of valid keywords: CAMBRIDGE Cambridge Structural Database UFF Universal Force Field: Rappe et al. J. Am. Chem. Soc. 114, 10024 (1992)
  	This keyword cites the following reference: [Rappe1992]

  RMAX
  	RMAX {Real}
  	Specifies the maximum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMAX_KIND are specified.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.50000000E+000
  	Default unit: [angstrom]

  RMAX_KIND
  	RMAX_KIND {Word} ...
  	Specifies the maximum distance a fit point is away from an atom of a given kind
  	This keyword can be repeated and it expects a list of words.

  RMIN
  	RMIN {Real}
  	Specifies the minimum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMIN_KIND are specified.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.10000000E+000
  	Default unit: [angstrom]

  RMIN_KIND
  	RMIN_KIND {Word} ...
  	Specifies the minimum distance a fit point is away from an atom of a given kind
  	This keyword can be repeated and it expects a list of words.

  X_HI
  	X_HI {Real}
  	Specifies the upper boundary of the box along X used to sample the potential. Only valid for nonperiodic RESP fitting.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  X_LOW
  	X_LOW {Real}
  	Specifies the lower boundary of the box along X used to sample the potential. Only valid for nonperiodic RESP fitting.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Y_HI
  	Y_HI {Real}
  	Specifies the upper boundary of the box along Y used to sample the potential. Only valid for nonperiodic RESP fitting.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Y_LOW
  	Y_LOW {Real}
  	Specifies the lower boundary of the box along Y used to sample the potential. Only valid for nonperiodic RESP fitting.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Z_HI
  	Z_HI {Real}
  	Specifies the upper boundary of the box along Z used to sample the potential. Only valid for nonperiodic RESP fitting.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  Z_LOW
  	Z_LOW {Real}
  	Specifies the lower boundary of the box along Z used to sample the potential. Only valid for nonperiodic RESP fitting.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]