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gmx::BerendsenTemperatureCoupling Class Referencefinal
+ Inheritance diagram for gmx::BerendsenTemperatureCoupling:
+ Collaboration diagram for gmx::BerendsenTemperatureCoupling:

Description

Implements Berendsen temperature coupling.

Public Member Functions

real apply (Step step, int temperatureGroup, real currentKineticEnergy, real currentTemperature, const TemperatureCouplingData &temperatureCouplingData) override
 Apply the v-rescale temperature control.
 
void connectWithPropagator (const PropagatorThermostatConnection &connectionData, int numTemperatureGroups) override
 Connect with propagator - Berendsen only scales start step velocities.
 
void writeCheckpoint (std::optional< WriteCheckpointData > checkpointData, const t_commrec *cr) override
 No data to write to checkpoint.
 
void readCheckpoint (std::optional< ReadCheckpointData > checkpointData, const t_commrec *cr) override
 No data to read from checkpoints.
 
- Public Member Functions inherited from gmx::ITemperatureCouplingImpl
virtual ~ITemperatureCouplingImpl ()=default
 Standard virtual destructor.
 

The documentation for this class was generated from the following file: