FREE_ENERGY

Controls the calculation of free energy and free energy derivatives with different possible methods [Edit on GitHub]

Subsections

• ALCHEMICAL_CHANGE
• FREE_ENERGY_INFO
• METADYN
• UMBRELLA_INTEGRATION

Keywords

• METHOD

Keyword descriptions

METHOD

Type: enum
Default: METADYN
Usage: METHOD (METADYN|UI|AC)

Description: Defines the method to use to compute free energy.

Valid values:

• METADYN Metadynamics

• UI Umbrella Integration

• AC Alchemical Change

[Edit on GitHub]