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.
- LAMBDA
Type: real
Default: 2.00000000E+001
Aliases: LAMBDA
Usage: LAMBDA {real}Description: Specifies the LAMBDA parameter carboxylic acid function.
- NC
Type: real
Default: 5.60000000E-001
Usage: NC {real}Description: Specifies the NC parameter in the cutoff function.
- 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.
- 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.
- 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.
- PCUT
Type: integer
Default: 6
Usage: pCUT {integer}Description: Sets the value of the numerator of the exponential factor in the cutoff function.
- 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.
- 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.
- QCUT
Type: integer
Default: 12
Usage: qCUT {integer}Description: Sets the value of the denominator of the exponential factor in the cutoff function.
- 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.
- 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.
- 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.