# HYDRONIUM_DISTANCE

Section to define the formation of a hydronium as a collective variable. Distance between hydronium and hydroxide ion Experimental at this point, i.e. not proved to be an effective collective variable. [Edit on GitHub]

## Keywords

- HYDROGENS

- LAMBDA

- NH

- NN

- OXYGENS

- PF

- PM

- POH

- QF

- QM

- QOH

- ROH

## 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. [Edit on GitHub]

LAMBDA: real = 2.00000000E+001

  Usage: LAMBDA {real}

  Specify the LAMBDA parameter in the hydronium function. [Edit on GitHub]

NH: real = 2.20000000E+000

  Usage: NH {real}

  Specifies the NH parameter in the M function. [Edit on GitHub]

NN: real = 1.50000000E+000

  Usage: NN {real}

  Specifies the NN parameter in the F function. [Edit on GitHub]

OXYGENS: 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]

PF: integer = 8

  Usage: pF {integer}

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

PM: integer = 8

  Usage: pM {integer}

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

POH: integer = 6

  Usage: pOH {integer}

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

QF: integer = 16

  Usage: qF {integer}

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

QM: integer = 16

  Usage: qM {integer}

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

QOH: integer = 12

  Usage: qOH {integer}

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

ROH: real = 2.40000000E+000 [bohr]

  Usage: ROH {real}

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