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]