Section HYDRONIUM

• Section to define the formation of a hydronium as a collective variable.

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

• This section cannot be repeated.

• Subsections

  • POINT

• Keywords

  • HYDROGENS
  • LAMBDA
  • NH
  • OXYGENS
  • P
  • PNH
  • PNO
  • Q
  • QNH
  • QNO
  • ROH
  • ROO

• Keyword descriptions

  HYDROGENS
  	HYDROGENS {Integer} ...
  	Specify indexes of atoms building the coordination variable.
  	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+01
  	Alias names for this keyword: LAMBDA

  NH
  	NH {Real}
  	Specify the NH parameter in the hydronium function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+00
  	Alias names for this keyword: NHTEST

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

  P
  	P {Integer}
  	Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 8
  	Alias names for this keyword: EXPON_NUMERATOR

  PNH
  	PNH {Integer}
  	Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6
  	Alias names for this keyword: EXPON_NUMERATORB

  PNO
  	PNO {Integer}
  	Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6
  	Alias names for this keyword: EXPON_NUMERATORA

  Q
  	Q {Integer}
  	Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 16
  	Alias names for this keyword: EXPON_DENOMINATOR

  QNH
  	QNH {Integer}
  	Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 12
  	Alias names for this keyword: EXPON_DENOMINATORB

  QNO
  	QNO {Integer}
  	Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 12
  	Alias names for this keyword: EXPON_DENOMINATORA

  ROH
  	ROH {Real}
  	Specify the ROH parameter in the coordination function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+00
  	Alias names for this keyword: R_OH

  ROO
  	ROO {Real}
  	Specify the ROO parameter in the coordination function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+00
  	Alias names for this keyword: R_OO