Section 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.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / HYDRONIUM_SHELL

• This section cannot be repeated.

• Subsections

  • none

• Keywords

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

• Keyword descriptions

  HYDROGENS
  	HYDROGENS {Integer} ...
  	Specifies indexes of atoms building the coordination variable. Hydrogens of the water molecules.
  	This keyword can be repeated and it expects a list of integers.

  LAMBDA
  	LAMBDA {Real}
  	Specify the LAMBDA parameter in the hydronium function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+001

  NH
  	NH {Real}
  	Specifies the NH parameter in the M function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+000

  OXYGENS
  	OXYGENS {Integer} ...
  	Specifies indexes of atoms building the coordination variable. Oxygens of the water molecules.
  	This keyword can be repeated and it expects a list of integers.

  PM
  	PM {Integer}
  	Sets the value of the numerator of the exponential factor in the M function.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 8
  	Alias names for this keyword: EXPON_NUMERATOR

  POH
  	POH {Integer}
  	Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per water molecule.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6
  	Alias names for this keyword: EXPON_NUMERATORB

  POO
  	POO {Integer}
  	Sets the value of the numerator of the exponential factor in the coordination function: number of oxygens per water oxygen.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6
  	Alias names for this keyword: EXPON_NUMERATORA

  QM
  	QM {Integer}
  	Sets the value of the denominator of the exponential factor in the M function.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 16
  	Alias names for this keyword: EXPON_DENOMINATOR

  QOH
  	QOH {Integer}
  	Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per water molecule.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 12
  	Alias names for this keyword: EXPON_DENOMINATORB

  QOO
  	QOO {Integer}
  	Sets the value of the denominator of the exponential factor in the coordination function: number of oxygens per water oxygen.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 12
  	Alias names for this keyword: EXPON_DENOMINATORA

  ROH
  	ROH {Real}
  	Specifies the rc parameter in the coordination function: number of hydrogens per water molecule.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+000
  	Default unit: [bohr]

  ROO
  	ROO {Real}
  	Specifies the rc parameter in the coordination function: number of oxygens per water oxygen.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+000
  	Default unit: [bohr]