HYDRONIUM_SHELL

Section to define the formation of a hydronium as a collective variable. Number of oxygens in the 1st shell of the hydronium. Adapted from Equation (3) in Supplementary Info of J. Am. Chem. Soc.,128, 2006, 11318, i.e. omitting the cutoff function and summing only over the oxygens of water. [Edit on GitHub]

Keywords

HYDROGENS
LAMBDA
NH
OXYGENS
PM
POH
POO
QM
QOH
QOO
ROH
ROO

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 = 1.00000000E+001 

Usage: LAMBDA {real}

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

NH: real = 3.00000000E+000 

Usage: NH {real}

Specifies the NH parameter in the M 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]

PM: integer = 8 

Aliases: EXPON_NUMERATOR

Usage: pM {integer}

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

POH: integer = 6 

Aliases: EXPON_NUMERATORB

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]

POO: integer = 6 

Aliases: EXPON_NUMERATORA

Usage: pOO {integer}

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

QM: integer = 16 

Aliases: EXPON_DENOMINATOR

Usage: qM {integer}

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

QOH: integer = 12 

Aliases: EXPON_DENOMINATORB

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]

QOO: integer = 12 

Aliases: EXPON_DENOMINATORA

Usage: qOO {integer}

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

ROH: real = 3.00000000E+000 [bohr]

Usage: ROH {real}

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

ROO: real = 3.00000000E+000 [bohr]

Usage: ROO {real}

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