Section XYZ_DIAG

• Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / XYZ_DIAG

• This section cannot be repeated.

• Subsections

  • POINT

• Keywords

  • ABSOLUTE_POSITION
  • ATOM
  • COMPONENT
  • PBC

• Keyword descriptions

  ABSOLUTE_POSITION
  	ABSOLUTE_POSITION {Logical}
  	If enabled, the absolute position of the atoms will be used.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ATOM
  	ATOM {Integer}
  	Specifies the index of the atom/point.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: POINT

  COMPONENT
  	COMPONENT {Keyword}
  	Define the component of the position vector which will be used as a colvar.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X Without description, yet. XY Without description, yet. XYZ Without description, yet. XZ Without description, yet. Y Without description, yet. YZ Without description, yet. Z Without description, yet.

  PBC
  	PBC {Logical}
  	Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.