Section ISOLATED_ATOMS

• This section specifies the atoms that one considers isolated. Useful when present ions in solution.

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • LIST

• Keyword descriptions

  LIST
  	LIST {Integer} ... or a range {Integer}..{Integer}
  	Specifies a list of atomic indexes of the isolated ion
  	This keyword can be repeated and it expects a list of integers.