Section WALLS

• Enables Walls for the QM box. This can be used to avoid that QM atoms move out of the QM box.

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / WALLS

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • K
  • TYPE
  • WALL_SKIN

• Keyword descriptions

  K
  	K <REAL>
  	Specify the value of the the force constant for the quadratic wall
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [internal_cp2k]

  TYPE
  	TYPE REFLECTIVE
  	Specifies the type of wall
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: REFLECTIVE
  	List of valid keywords: NONE No Wall around QM box QUADRATIC Quadratic Wall around QM box REFLECTIVE Reflective Wall around QM box

  WALL_SKIN
  	WALL_SKIN <REAL> <REAL> <REAL>
  	Specify the value of the skin of the Wall in each dimension. The wall's effect is felt when atoms fall within the skin of the Wall.
  	This optional keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 5.00000000E-01 5.00000000E-01 5.00000000E-01
  	Default unit: [angstrom]