Section FREE_ENERGY

• Controls the calculation of free energy and free energy derivatives with different possible methods

• Section path: CP2K_INPUT / MOTION / FREE_ENERGY

• This section cannot be repeated and cannot be optional.

• Subsections

  • ALCHEMICAL_CHANGE
  • FREE_ENERGY_INFO
  • METADYN
  • UMBRELLA_INTEGRATION

• Keywords

  • METHOD

• Keyword descriptions

  METHOD
  	METHOD (METADYN|UI|AC)
  	Defines the method to use to compute free energy.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: METADYN
  	List of valid keywords: AC Alchemical Change METADYN Metadynamics UI Umbrella Integration