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


Implements v-rescale 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 - v-rescale 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.
 VRescaleTemperatureCoupling (int64_t seed)
- Public Member Functions inherited from gmx::ITemperatureCouplingImpl
virtual ~ITemperatureCouplingImpl ()=default
 Standard virtual destructor.

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