Section CHARGES

• Allow to specify an array of classical charges, thus avoiding the packing and permitting the usage of different charges for same atomic types.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / CHARGES

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD

• Keyword descriptions

  DEFAULT_KEYWORD
  	0.3
  	Value of the charge for the individual atom. Order MUST reflect the one specified for the geometry.
  	This required keyword can be repeated and it expects precisely one real.