Gromacs
2021.4
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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) | |
Constructor. | |
Public Member Functions inherited from gmx::ITemperatureCouplingImpl | |
virtual | ~ITemperatureCouplingImpl ()=default |
Standard virtual destructor. | |