# 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

- HYDROGENS

- LAMBDA

- NC

- OXYGENS_ACID

- OXYGENS_WATER

- PAOH

- PCUT

- PWOH

- QAOH

- QCUT

- QWOH

- RAOH

- RWOH

## Keyword descriptions

HYDROGENS: integer[ ]

  Keyword can be repeated.

  Usage: HYDROGENS {integer} {integer} ..

  Specifies indexes of atoms building the coordination variable. Hydrogens of the water molecules and of the carboxyl groups. [Edit on GitHub]

LAMBDA: real = 2.00000000E+001

  Aliases: LAMBDA

  Usage: LAMBDA {real}

  Specifies the LAMBDA parameter carboxylic acid function. [Edit on GitHub]

NC: real = 5.60000000E-001

  Usage: NC {real}

  Specifies the NC parameter in the cutoff function. [Edit on GitHub]

OXYGENS_ACID: integer[ ]

  Keyword can be repeated.

  Usage: OXYGENS_ACID {integer} {integer} ..

  Specifies indexes of atoms building the coordination variable. Oxygens of the carboxyl groups. [Edit on GitHub]

OXYGENS_WATER: integer[ ]

  Keyword can be repeated.

  Usage: OXYGENS_WATER {integer} {integer} ..

  Specifies indexes of atoms building the coordination variable. Oxygens of the water molecules. [Edit on GitHub]

PAOH: integer = 6

  Usage: pAOH {integer}

  Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per carboxyl group. [Edit on GitHub]

PCUT: integer = 6

  Usage: pCUT {integer}

  Sets the value of the numerator of the exponential factor in the cutoff function. [Edit on GitHub]

PWOH: integer = 8

  Usage: pWOH {integer}

  Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]

QAOH: integer = 14

  Usage: qAOH {integer}

  Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per carboxyl group. [Edit on GitHub]

QCUT: integer = 12

  Usage: qCUT {integer}

  Sets the value of the denominator of the exponential factor in the cutoff function. [Edit on GitHub]

QWOH: integer = 16

  Usage: qWOH {integer}

  Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]

RAOH: real = 2.40000000E+000 [bohr]

  Usage: RAOH {real}

  Specify the rc parameter in the coordination function: number of hydrogens per carboxyl group. [Edit on GitHub]

RWOH: real = 2.40000000E+000 [bohr]

  Usage: RWOH {real}

  Specify the rc parameter in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]