Gromacs
2026.0-dev-20250204-beca834
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#include <cstdint>
#include <memory>
#include <optional>
#include <string>
#include <vector>
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
#include "energydata.h"
#include "modularsimulatorinterfaces.h"
#include "propagator.h"
Declares a velocity-scaling temperature coupling element for the modular simulator.
This header is only used within the modular simulator module
Classes | |
class | gmx::CheckpointData< operation > |
} More... | |
class | gmx::VelocityScalingTemperatureCoupling |
Element implementing the a velocity-scaling thermostat. More... | |
Enumerations | |
enum | gmx::UseFullStepKE { Yes, No, Count } |
Enum describing whether the thermostat is using full or half step kinetic energy. | |