Section POINT

• Enables the possibility to use geometrical centers instead of single atoms to define colvars

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / XYZ_OUTERDIAG / POINT

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ATOMS
  • TYPE
  • WEIGHTS
  • XYZ

• Keyword descriptions

  ATOMS
  	ATOMS {INTEGER} {INTEGER} {INTEGER} {INTEGER}
  	Specifies the indexes of atoms defining the geometrical center
  	This required keyword can be repeated and it expects a list of integers.

  TYPE
  	TYPE (GEO_CENTER|FIX_POINT)
  	Chooses the type of geometrical point
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GEO_CENTER
  	List of valid keywords: FIX_POINT Defines a fixed point in space GEO_CENTER Conmputes the geometrical center of the listed atoms

  WEIGHTS
  	WEIGHTS {REAL} {REAL} {REAL} {REAL}
  	Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom
  	This optional keyword can be repeated and it expects a list of reals.

  XYZ
  	XYZ {REAL} {REAL} {REAL}
  	Specifies the xyz of the fixed point (if the case)
  	This required keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [bohr]