Section IMPROPER

• Section used to add/remove improper in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / TOPOLOGY / GENERATE / IMPROPER

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • ATOMS

• Keyword descriptions

  SECTION_PARAMETERS
  	&IMPROPER (ADD|REMOVE)
  	controls the activation of the bond
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ADD
  	List of valid keywords: ADD REMOVE

  ATOMS
  	ATOMS {INTEGER} {INTEGER} {INTEGER} {INTEGER}
  	Specifies two atomic index united by a covalent bond
  	This required keyword can be repeated and it expects precisely 4 integers.