The CP2K project : input section POINT

Section POINT

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

Enables the possibility to use geometrical centers instead of single atoms to define colvars. This section can be repeated and can not be optional.

Subsections

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Section keywords

Keyword descriptions

TYPE
type (GEO_CENTER|FIX_POINT)
Chooses the type of geometrical point
This optional keyword expects a keyword. Default value: GEO_CENTER
valid keywords:
  • GEO_CENTER: Conmputes the geometrical center of the listed atoms
  • FIX_POINT: Defines a fixed point in space
ATOMS
ATOMS {integer} {integer} {integer} {integer}
Specifies the indexes of atoms defining the geometrical center
This required keyword expects a list of integers, and may repeat
WEIGHTS
WEIGHTS {real} {real} {real} {real}
Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom
This optional keyword expects a list of reals, and may repeat
XYZ
XYZ {real} {real} {real}
Specifies the xyz of the fixed point (if the case)
This required keyword expects precisely 3 reals


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