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

Type: real
Default: 1.00000000E+002
Usage: AUTO_RMAX_SCALE 60.0

Description: 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.

Mentions: ⭐RESP Charges

[Edit on GitHub]

AUTO_RMIN_SCALE

Type: real
Default: 1.00000000E+000
Usage: AUTO_RMIN_SCALE 1.5

Description: 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.

Mentions: ⭐RESP Charges

[Edit on GitHub]

AUTO_VDW_RADII_TABLE

Type: enum
Default: CAMBRIDGE
Usage: AUTO_VDW_RADII_TABLE UFF

Description: Select which vdW radii table to use for automatic determination of RMIN_KIND and RMAX_KIND if those are not declared explicitly

Valid values:

• CAMBRIDGE Cambridge Structural Database

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

References: Rappe1992

Mentions: ⭐RESP Charges

[Edit on GitHub]

RMAX

Type: real
Default: 2.50000000E+000 [angstrom]
Usage: RMAX 2.5

Description: Specifies the maximum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMAX_KIND are specified.

Mentions: ⭐RESP Charges

[Edit on GitHub]

RMAX_KIND

Type: string[ ]
Repeatable: yes
Usage: RMAX_KIND 2.5 Br

Description: Specifies the maximum distance a fit point is away from an atom of a given kind

Mentions: ⭐RESP Charges

[Edit on GitHub]

RMIN

Type: real
Default: 2.10000000E+000 [angstrom]
Usage: RMIN 2.1

Description: Specifies the minimum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMIN_KIND are specified.

Mentions: ⭐RESP Charges

[Edit on GitHub]

RMIN_KIND

Type: string[ ]
Repeatable: yes
Usage: RMIN_KIND 2.1 Br

Description: Specifies the minimum distance a fit point is away from an atom of a given kind

Mentions: ⭐RESP Charges

[Edit on GitHub]

X_HI

Type: real
Default: [angstrom]
Usage: X_HI 5.

Description: Specifies the upper boundary of the box along X used to sample the potential. Only valid for nonperiodic RESP fitting.

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X_LOW

Type: real
Default: [angstrom]
Usage: X_LOW -15.

Description: 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

Type: real
Default: [angstrom]
Usage: Y_HI 5.

Description: Specifies the upper boundary of the box along Y used to sample the potential. Only valid for nonperiodic RESP fitting.

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Y_LOW

Type: real
Default: [angstrom]
Usage: Y_LOW -15.

Description: Specifies the lower boundary of the box along Y used to sample the potential. Only valid for nonperiodic RESP fitting.

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Z_HI

Type: real
Default: [angstrom]
Usage: Z_HI 5.

Description: 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

Type: real
Default: [angstrom]
Usage: Z_LOW -15.

Description: Specifies the lower boundary of the box along Z used to sample the potential. Only valid for nonperiodic RESP fitting.

[Edit on GitHub]