Gromacs: gmx::BerendsenTemperatureCoupling Class Reference


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.  

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