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 and cannot be optional.

• 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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01
  	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 prints a warning message.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-12

  FUNCTION
  	FUNCTION SQRT(CV1^2+CV2^2)
  	Specifies the function used to combine different COLVARs into one.
  	This optional keyword cannot be repeated and it expects precisely one string.

  PARAMETERS
  	PARAMETERS A B D
  	Defines the parameters of the functional form
  	This required keyword can be repeated and it expects a list of words.

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

  VARIABLES
  	VARIABLE CV1 CV2 CV3
  	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 optional keyword cannot be repeated and it expects a list of words.