The CP2K project : input section DISTANCE_FUNCTION

Section DISTANCE_FUNCTION

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

Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

ATOMS
ATOMS {integer} {integer} {integer} {integer}
Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).
This required keyword expects precisely 4 integers
variants: POINTS
COEFFICIENT
COEFFICIENT {real}
Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition
This required keyword expects a real


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