The CP2K project : input section FREE_ENERGY
Section
FREE_ENERGY
Index of all sections
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__ROOT__
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MOTION
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FREE_ENERGY
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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
METADYN
UMBRELLA_INTEGRATION
ALCHEMICAL_CHANGE
FREE_ENERGY_INFO
Section keywords
METHOD
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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