Section COMBINE_COLVAR

• Allows the possibility to combine several COLVARs into one COLVAR with a generic function.

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

• This section cannot be repeated.

• Subsections

  • COLVAR

• Keywords

  • DX
  • ERROR_LIMIT
  • FUNCTION
  • PARAMETERS
  • VALUES
  • VARIABLES

• Keyword descriptions

  DX
  	DX {Real}
  	Parameter used for computing the derivative of the combination of COLVARs with the Ridders' method.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001
  	Default unit: [bohr]

  ERROR_LIMIT
  	ERROR_LIMIT {Real}
  	Checks that the error in computing the derivative is not larger than the value set; in case error is larger a warning message is printed.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-012

  FUNCTION
  	FUNCTION {String}
  	Specifies the function used to combine different COLVARs into one.
  	This keyword cannot be repeated and it expects precisely one string.

  PARAMETERS
  	PARAMETERS {Word} ...
  	Defines the parameters of the functional form
  	This keyword can be repeated and it expects a list of words.

  VALUES
  	VALUES {Real} ...
  	Defines the values of parameter of the functional form
  	This keyword can be repeated and it expects a list of reals.
  	Default unit: [internal_cp2k]

  VARIABLES
  	VARIABLES {Word} ...
  	Specifies the name of the variable that parametrises the FUNCTION defining how COLVARS should be combined. The matching follows the same order of the COLVARS definition in the input file.
  	This keyword cannot be repeated and it expects a list of words.