Gromacs
2024.4
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Data used by the concrete temperature coupling implementations.
Public Attributes | |
const double | couplingTimeStep |
The coupling time step - simulation time step x nstcouple_. | |
ArrayRef< const real > | referenceTemperature |
Coupling temperature per group. | |
ArrayRef< const real > | couplingTime |
Coupling time per group. | |
ArrayRef< const real > | numDegreesOfFreedom |
Number of degrees of freedom per group. | |
ArrayRef< const double > | temperatureCouplingIntegral |
Work exerted by thermostat per group. | |