LiquidThermodynamicIntegrationHook¶
- class LiquidThermodynamicIntegrationHook(configuration, sigma, scaling, total_steps, cutoff=None, temperature=None, equilibration_steps=None, lambda_min=None, measurement_call_interval=None)¶
Post step hook for calculating the free energy of liquid using an Uhlenbeck-Ford (UF) reference state.
- Parameters:
configuration (DistributedConfiguration) – The current configuration.
sigma (PhysicalQuantity of type length.) – The length scale in the UF model. This is similar to the length scale in a Lennard-Jones potential model.
scaling (int) – The unitless scaling parameter in the UF model. Must be one of 1, 25, 50, 75 or 100.
total_steps (int) – The total number of simulation steps.
cutoff (PhysicalQuantity of type length.) – The cutoff of the UF model
temperature (PhysicalQuantity of type temperature.) – The temperature of the system
equilibration_steps (int) – The number of steps to equilibrate at the reference state.
lambda_min (float) – Minimum value of the switching parameter used during the simulation.
measurement_call_interval (int) – The interval between calculating measurement data
- callInterval()¶
- Returns:
The call interval of this hook function.
- Return type:
int
- reference()¶
Returns the reference system.
- Returns:
The reference system
- Return type:
BaseReference
- referenceFreeEnergy()¶
Returns the free energy of the reference system.
- Returns:
The enegy of the reference system
- Return type:
PhysicalQuantity of type energy
- uniqueString()¶
Return a unique string representing the state of the object.