The CP2K project : input section GYRATION_RADIUS

Section GYRATION_RADIUS

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

Section to define the gyration radius as a collective variable. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

ATOMS
ATOMS {integer} {integer} ..
Specify indexes of atoms/points defyining the gyration radius variable.
This required keyword expects a list of integers, and may repeat
variants: POINTS
KINDS
KINDS {CHAR} {CHAR} ..
Specify alternatively kinds of atoms defining the gyration radius.
This optional keyword expects a list of words, and may repeat


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