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
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. [Edit on GitHub]
- LAMBDA
Type: real
Default: 1.00000000E+001
Usage: LAMBDA {real}Description: Specify the LAMBDA parameter in the hydronium function. [Edit on GitHub]
- NH
Type: real
Default: 3.00000000E+000
Usage: NH {real}Description: Specifies the NH parameter in the M function. [Edit on GitHub]
- OXYGENS
Type: integer[ ]
Repeatable: yes
Usage: OXYGENS {integer} {integer} ..Description: Specifies indexes of atoms building the coordination variable. Oxygens of the water molecules. [Edit on GitHub]
- PM
Type: integer
Default: 8
Aliases: EXPON_NUMERATOR
Usage: pM {integer}Description: Sets the value of the numerator of the exponential factor in the M function. [Edit on GitHub]
- POH
Type: integer
Default: 6
Aliases: EXPON_NUMERATORB
Usage: pOH {integer}Description: Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]
- POO
Type: integer
Default: 6
Aliases: EXPON_NUMERATORA
Usage: pOO {integer}Description: Sets the value of the numerator of the exponential factor in the coordination function: number of oxygens per water oxygen. [Edit on GitHub]
- QM
Type: integer
Default: 16
Aliases: EXPON_DENOMINATOR
Usage: qM {integer}Description: Sets the value of the denominator of the exponential factor in the M function. [Edit on GitHub]
- QOH
Type: integer
Default: 12
Aliases: EXPON_DENOMINATORB
Usage: qOH {integer}Description: Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]
- QOO
Type: integer
Default: 12
Aliases: EXPON_DENOMINATORA
Usage: qOO {integer}Description: Sets the value of the denominator of the exponential factor in the coordination function: number of oxygens per water oxygen. [Edit on GitHub]
- ROH
Type: real
Default: 3.00000000E+000 [bohr]
Usage: ROH {real}Description: Specifies the rc parameter in the coordination function: number of hydrogens per water molecule. [Edit on GitHub]
- ROO
Type: real
Default: 3.00000000E+000 [bohr]
Usage: ROO {real}Description: Specifies the rc parameter in the coordination function: number of oxygens per water oxygen. [Edit on GitHub]