Section FLEXIBLE_PARTITIONING

• This section sets up flexible_partitioning

• Section path: CP2K_INPUT / MOTION / FLEXIBLE_PARTITIONING

• This section cannot be repeated and cannot be optional.

• Subsections

  • CONTROL
  • WEIGHTS

• Keywords

  • BIAS
  • CENTRAL_ATOM
  • INNER_ATOMS
  • INNER_RADIUS
  • OUTER_ATOMS
  • OUTER_RADIUS
  • SMOOTH_WIDTH
  • STRENGTH
  • TEMPERATURE

• Keyword descriptions

  BIAS
  	BIAS F
  	If a bias potential counter-acting the weight term should be applied (recommended).
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  CENTRAL_ATOM
  	CENTRAL_ATOM {INTEGER}
  	Specifies the central atom.
  	This required keyword cannot be repeated and it expects precisely one integer.

  INNER_ATOMS
  	INNER_ATOMS {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies the list of atoms that should remain close to the central atom.
  	This required keyword cannot be repeated and it expects a list of integers.

  INNER_RADIUS
  	INNER_RADIUS {REAL}
  	radius of the inner wall
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  OUTER_ATOMS
  	OUTER_ATOMS {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies the list of atoms that should remain far from the central atom.
  	This required keyword cannot be repeated and it expects a list of integers.

  OUTER_RADIUS
  	OUTER_RADIUS {REAL}
  	radius of the outer wall
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  SMOOTH_WIDTH
  	SMOOTH_WIDTH 0.2
  	Sets the width of the smooth counting function.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.05835442E-02
  	Default unit: [angstrom]

  STRENGTH
  	STRENGTH 1.0
  	Sets the force constant of the repulsive harmonic potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  TEMPERATURE
  	TEMPERATURE 300
  	Sets the temperature parameter that is used in the baising potential.It is recommended to use the actual simulation temperature
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.47323944E+07
  	Default unit: [K]