Section ACID_HYDRONIUM_DISTANCE

• Section to define the dissociation of a carboxylic acid in water. Distance between hydronium ion and acetate ion. Equation (2) in Supplementary Info of J. Am. Chem. Soc.,128, 2006, 11318.

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • HYDROGENS
  • LAMBDA
  • NC
  • OXYGENS_ACID
  • OXYGENS_WATER
  • PAOH
  • PCUT
  • PWOH
  • QAOH
  • QCUT
  • QWOH
  • RAOH
  • RWOH

• Keyword descriptions

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

  LAMBDA
  	LAMBDA {Real}
  	Specifies the LAMBDA parameter carboxylic acid function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E+001
  	Alias names for this keyword: LAMBDA

  NC
  	NC {Real}
  	Specifies the NC parameter in the cutoff function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.60000000E-001

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

  OXYGENS_WATER
  	OXYGENS_WATER {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.

  PAOH
  	PAOH {Integer}
  	Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per carboxyl group.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

  PCUT
  	PCUT {Integer}
  	Sets the value of the numerator of the exponential factor in the cutoff function.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

  PWOH
  	PWOH {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: 8

  QAOH
  	QAOH {Integer}
  	Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per carboxyl group.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 14

  QCUT
  	QCUT {Integer}
  	Sets the value of the denominator of the exponential factor in the cutoff function.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 12

  QWOH
  	QWOH {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: 16

  RAOH
  	RAOH {Real}
  	Specify the rc parameter in the coordination function: number of hydrogens per carboxyl group.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.40000000E+000
  	Default unit: [bohr]

  RWOH
  	RWOH {Real}
  	Specify 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]