Section NONPERIODIC_SYS

• Specifies the parameter for sampling the RESP fitting points for non-periodic systems, i.e. systems that do not involve surfaces. This section can be used with periodic and nonperiodic Poisson solvers, it only affects the sampling of grid points. All grid points in the shell defined by rmin and rmax are accepted for fitting.

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

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • RMAX
  • RMAX_KIND
  • RMIN
  • RMIN_KIND
  • X_HI
  • X_LOW
  • Y_HI
  • Y_LOW
  • Z_HI
  • Z_LOW

• Keyword descriptions

  RMAX
  	RMAX 2.5
  	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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.50000000E+00
  	Default unit: [angstrom]

  RMAX_KIND
  	RMAX 2.5 BR
  	Specifies the maximum distance a fit point is away from an atom of a given kind
  	This optional keyword can be repeated and it expects a list of words.

  RMIN
  	RMIN 2.1
  	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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.10000000E+00
  	Default unit: [angstrom]

  RMIN_KIND
  	RMIN 2.1 BR
  	Specifies the minimum distance a fit point is away from an atom of a given kind
  	This optional keyword can be repeated and it expects a list of words.

  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]