Section BONDS

• Defines new bonds

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / TOPOLOGY / MOL_SET / MERGE_MOLECULES / BONDS

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD

• Keyword descriptions

  DEFAULT_KEYWORD
  	<INTEGER> <INTEGER>
  	Two integer indexes per line defining the new bond. Indexes must be relative to the full system and not to the single molecules
  	This required keyword can be repeated and it expects precisely 2 integers.