Section MOL_CHARGE

• This section is used to set a fixed charge for a molecule kind.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / KG / MOL_CHARGE

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • CHARGE
  • MOLECULE
  • MOLNAME

• Keyword descriptions

  CHARGE
  	CHARGE {INTEGER}
  	Value of the charge for this molecule kind
  	This required keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  MOLECULE
  	MOL {INTEGER}
  	Specifies the number of the molecule kind on which the charge is applied. MOLECULE and MOLNAME keyword exclude themself mutually.
  	This required keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: MOL

  MOLNAME
  	MOLNAME {CHARACTER}
  	Specifies the name of the molecule kind on which the charge is applied.
  	This required keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: SEGNAME