VORONOIIPZ
References: Zhang2025
Absolute location of a hydronium ion along a Cartesian axis, based on continuous Voronoi weights. [Edit on GitHub]
Keywords
Keyword descriptions
D_0
Type: real
Default: 2.00000000E+000
Usage: D_0 2.0
Description: Reference coordination of the non-reactive GROUPA atoms. [Edit on GitHub]
D_1
Type: real
Default: 2.00000000E+000
Usage: D_1 2.0
Description: Reference coordination of the first reactive GROUPA atom. [Edit on GitHub]
D_2
Type: real
Default: 2.00000000E+000
Usage: D_2 2.0
Description: Reference coordination of the second reactive GROUPA atom. [Edit on GitHub]
D_3
Type: real
Default: 2.00000000E+000
Usage: D_3 2.0
Description: Reference coordination of the third reactive GROUPA atom. [Edit on GitHub]
GROUPA
Type: integer[ ]
Usage: GROUPA 1 4 7
Description: Oxygen atoms used as Voronoi sites. Any reactive sites must be the final NRX entries. [Edit on GitHub]
GROUPB
Type: integer[ ]
Usage: GROUPB 2 3 5 6 8 9
Description: Hydrogen atoms assigned to the GROUPA sites. [Edit on GitHub]
LAMBDA
Type: real
Default: -8.00000000E+000 [angstrom^-1]
Usage: LAMBDA [angstrom^-1] -8.0
Description: Exponent in the Voronoi weight exp(LAMBDA*r). Negative values assign each hydrogen predominantly to nearby oxygen atoms. [Edit on GitHub]
NL_CUTOFF
Type: real
Default: 2.40000000E+000 [angstrom]
Usage: NL_CUTOFF [angstrom] 2.4
Description: Maximum GROUPA-GROUPB distance included in the Voronoi weights. [Edit on GitHub]
NRX
Type: integer
Default: 0
Usage: NRX 0
Description: Number of reactive sites at the end of GROUPA (zero to three). Their reference coordinations are D_1 through D_3. [Edit on GitHub]
ZIDX
Type: integer
Default: 3
Usage: ZIDX 3
Description: Cartesian direction used for the ion location: 1=X, 2=Y, 3=Z. [Edit on GitHub]
ZMID
Type: real
Default: 0.00000000E+000 [angstrom]
Usage: ZMID [angstrom] 0.0
Description: Coordinate of the reference plane along the selected axis. [Edit on GitHub]