velocityscalingtemperaturecoupling.h File Reference

#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"

Include dependency graph for velocityscalingtemperaturecoupling.h:

This graph shows which files directly or indirectly include this file:

Description

Declares a velocity-scaling temperature coupling element for the modular simulator.

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

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.