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 {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 {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]