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
Keyword descriptions
- HYDROGENS
Type: integer[ ]
Repeatable: yes
Usage: HYDROGENS {integer} {integer} ..Description: Specifies indexes of atoms building the coordination variable. Hydrogens of the water molecules.
- LAMBDA
Type: real
Default: 2.00000000E+001
Usage: LAMBDA {real}Description: Specify the LAMBDA parameter in the hydronium function.
- NH
Type: real
Default: 2.20000000E+000
Usage: NH {real}Description: Specifies the NH parameter in the M function.
- NN
Type: real
Default: 1.50000000E+000
Usage: NN {real}Description: Specifies the NN parameter in the F function.
- OXYGENS
Type: integer[ ]
Repeatable: yes
Usage: OXYGENS {integer} {integer} ..Description: Specifies indexes of atoms building the coordination variable. Oxygens of the water molecules.
- PF
Type: integer
Default: 8
Usage: pF {integer}Description: Sets the value of the numerator of the exponential factor in the F function.
- PM
Type: integer
Default: 8
Usage: pM {integer}Description: Sets the value of the numerator of the exponential factor in the M function.
- POH
Type: integer
Default: 6
Usage: pOH {integer}Description: Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per water molecule.
- QF
Type: integer
Default: 16
Usage: qF {integer}Description: Sets the value of the denominator of the exponential factor in the F function.
- QM
Type: integer
Default: 16
Usage: qM {integer}Description: Sets the value of the denominator of the exponential factor in the M function.
- QOH
Type: integer
Default: 12
Usage: qOH {integer}Description: Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per water molecule.
- ROH
Type: real
Default: 2.40000000E+000 [bohr]
Usage: ROH {real}Description: Specifies the rc parameter in the coordination function: number of hydrogens per water molecule.