The CP2K project : input section WALLS

Section WALLS

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%QMMM%WALLS.

Enables Walls for the QM box. This can be used to avoid that QM atoms move out of the QM box. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

WALL_SKIN
WALL_SKIN
Specify the value of the skin of the Wall. The wall's effect is felt when atoms fall within the skin of the Wall.
This optional keyword expects a real. Default unit: [angstrom], default value: 5.0000000000000000E-01 angstrom
TYPE
TYPE REFLECTIVE
Specifies the type of wall
This optional keyword expects a keyword. Default value: REFLECTIVE
valid keywords:
  • NONE: No Wall around QM box
  • REFLECTIVE: Reflective Wall around QM box
  • QUADRATIC: Quadratic Wall around QM box
K
K
Specify the value of the the force constant for the quadratic wall
This optional keyword expects a real. Default unit: [internal_cp2k].


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