Section 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.

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • HYDROGENS
  • LAMBDA
  • NH
  • NN
  • OXYGENS
  • PF
  • PM
  • POH
  • QF
  • QM
  • QOH
  • ROH

• 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: 2.00000000E+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: 2.20000000E+000

  NN
  	NN {Real}
  	Specifies the NN parameter in the F function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.50000000E+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.

  PF
  	PF {Integer}
  	Sets the value of the numerator of the exponential factor in the F function.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 8

  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

  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

  QF
  	QF {Integer}
  	Sets the value of the denominator of the exponential factor in the F function.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 16

  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

  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

  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: 2.40000000E+000
  	Default unit: [bohr]