The CP2K project : input section COMBINE_COLVAR

Section COMBINE_COLVAR

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%COLVAR%COMBINE_COLVAR.

Allows the possibility to combine several COLVARs into one COLVAR with a generic function. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

FUNCTION
FUNCTION SQRT(CV1^2+CV2^2)
Specifies the function used to combine different COLVARs into one.
This optional keyword expects a string
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 expects a list of words
PARAMETERS
PARAMETERS a b D
Defines the parameters of the functional form
This required keyword expects a list of words, and may repeat
VALUES
VALUES
Defines the values of parameter of the functional form
This required keyword expects a list of reals, and may repeat. Default unit: [internal_cp2k].
DX
DX
Parameter used for computing the derivative of the combination of COLVARs with the Ridders method.
This optional keyword expects a real. Default unit: [bohr], default value: 1.0000000000000001E-01 bohr
ERROR_LIMIT
ERROR_LIMIT
Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.
This optional keyword expects a real. Default value: 9.9999999999999998E-13


Back to the CP2K homepage or the latest version of this manual