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. [Edit on GitHub]

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: real = 1.00000000E+002

Usage: AUTO_RMAX_SCALE 60.0

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. [Edit on GitHub]

AUTO_RMIN_SCALE: real = 1.00000000E+000

Usage: AUTO_RMIN_SCALE 1.5

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. [Edit on GitHub]

AUTO_VDW_RADII_TABLE: enum = CAMBRIDGE

Usage: AUTO_VDW_RADII_TABLE UFF

Valid values:

• CAMBRIDGE Cambridge Structural Database

• UFF Universal Force Field: Rappe et al. J. Am. Chem. Soc. 114, 10024 (1992)

References: Rappe1992

Select which vdW radii table to use for automatic determination of RMIN_KIND and RMAX_KIND if those are not declared explicitly [Edit on GitHub]

RMAX: real = 2.50000000E+000 [angstrom]

Usage: 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. [Edit on GitHub]

RMAX_KIND: string

Keyword can be repeated.

Usage: RMAX 2.5 Br

Specifies the maximum distance a fit point is away from an atom of a given kind [Edit on GitHub]

RMIN: real = 2.10000000E+000 [angstrom]

Usage: 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. [Edit on GitHub]

RMIN_KIND: string

Keyword can be repeated.

Usage: RMIN 2.1 Br

Specifies the minimum distance a fit point is away from an atom of a given kind [Edit on GitHub]

X_HI: real = [angstrom]

Usage: X_HI 5.

Specifies the upper boundary of the box along X used to sample the potential. Only valid for nonperiodic RESP fitting. [Edit on GitHub]

X_LOW: real = [angstrom]

Usage: X_LOW -15.

Specifies the lower boundary of the box along X used to sample the potential. Only valid for nonperiodic RESP fitting. [Edit on GitHub]

Y_HI: real = [angstrom]

Usage: Y_HI 5.

Specifies the upper boundary of the box along Y used to sample the potential. Only valid for nonperiodic RESP fitting. [Edit on GitHub]

Y_LOW: real = [angstrom]

Usage: Y_LOW -15.

Specifies the lower boundary of the box along Y used to sample the potential. Only valid for nonperiodic RESP fitting. [Edit on GitHub]

Z_HI: real = [angstrom]

Usage: Z_HI 5.

Specifies the upper boundary of the box along Z used to sample the potential. Only valid for nonperiodic RESP fitting. [Edit on GitHub]

Z_LOW: real = [angstrom]

Usage: Z_LOW -15.

Specifies the lower boundary of the box along Z used to sample the potential. Only valid for nonperiodic RESP fitting. [Edit on GitHub]