Section RING_PUCKERING

• Section to define general ring puckering collective variables.

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

• This section cannot be repeated and cannot be optional.

• Subsections

  • POINT

• Keywords

  • ATOMS
  • COORDINATE

• Keyword descriptions

  ATOMS
  	ATOMS {INTEGER} {INTEGER} {INTEGER} ..
  	Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.
  	This required keyword cannot be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS

  COORDINATE
  	COORDINATE {INTEGER}
  	Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0