ACID_HYDRONIUM_DISTANCE
Section to define the dissociation of a carboxylic acid in water. Distance between hydronium ion and acetate ion. Equation (2) in Supplementary Info of J. Am. Chem. Soc.,128, 2006, 11318. [Edit on GitHub]
Keywords
Keyword descriptions
HYDROGENS
Type: integer[ ]
Repeatable: yes
Usage: HYDROGENS {integer} {integer} ..
Description: Specifies indexes of atoms building the coordination variable. Hydrogens of the water molecules and of the carboxyl groups. [Edit on GitHub]
LAMBDA
Type: real
Default: 2.00000000E+001
Aliases: LAMBDA
Usage: LAMBDA {real}
Description: Specifies the LAMBDA parameter carboxylic acid function. [Edit on GitHub]
NC
Type: real
Default: 5.60000000E-001
Usage: NC {real}
Description: Specifies the NC parameter in the cutoff function. [Edit on GitHub]
OXYGENS_ACID
Type: integer[ ]
Repeatable: yes
Usage: OXYGENS_ACID {integer} {integer} ..
Description: Specifies indexes of atoms building the coordination variable. Oxygens of the carboxyl groups. [Edit on GitHub]
OXYGENS_WATER
Type: integer[ ]
Repeatable: yes
Usage: OXYGENS_WATER {integer} {integer} ..
Description: Specifies indexes of atoms building the coordination variable. Oxygens of the water molecules. [Edit on GitHub]
PAOH
Type: integer
Default: 6
Usage: pAOH {integer}
Description: Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per carboxyl group. [Edit on GitHub]
PCUT
Type: integer
Default: 6
Usage: pCUT {integer}
Description: Sets the value of the numerator of the exponential factor in the cutoff function. [Edit on GitHub]
PWOH
Type: integer
Default: 8
Usage: pWOH {integer}
Description: Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]
QAOH
Type: integer
Default: 14
Usage: qAOH {integer}
Description: Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per carboxyl group. [Edit on GitHub]
QCUT
Type: integer
Default: 12
Usage: qCUT {integer}
Description: Sets the value of the denominator of the exponential factor in the cutoff function. [Edit on GitHub]
QWOH
Type: integer
Default: 16
Usage: qWOH {integer}
Description: Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]
RAOH
Type: real
Default: 2.40000000E+000 [bohr]
Usage: RAOH {real}
Description: Specify the rc parameter in the coordination function: number of hydrogens per carboxyl group. [Edit on GitHub]
RWOH
Type: real
Default: 2.40000000E+000 [bohr]
Usage: RWOH {real}
Description: Specify the rc parameter in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]