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.

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

• This section cannot be repeated and cannot be optional.

• Subsections

  • POINT

• Keywords

  • ATOM
  • COMPONENT
  • PBC

• Keyword descriptions

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

  COMPONENT
  	AXIS (XYZ | X | Y | Z | XY| XZ | YZ)
  	Define the component of the position vector which will be used as a colvar.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X XY XYZ XZ Y YZ Z

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