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.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD

• Keyword descriptions

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