The CP2K project : input section FREE_ENERGY

Section FREE_ENERGY

Index of all sections. This section is located at __ROOT__%MOTION%FREE_ENERGY.

Controls the calculation of free energy and free energy derivatives with different possible methods. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

METHOD
METHOD (METADYN|UI)
Defines the method to use to compute free energy.
This optional keyword expects a keyword. Default value: METADYN
valid keywords:
  • METADYN: Metadynamics
  • UI: Umbrella Integration
  • AC: Alchemical Change


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