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velocityscalingtemperaturecoupling.h File Reference
#include "gromacs/utility/arrayref.h"
#include "energydata.h"
#include "modularsimulatorinterfaces.h"
#include "propagator.h"
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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::VelocityScalingTemperatureCoupling
 Element implementing the a velocity-scaling thermostat. More...
 

Typedefs

using gmx::TemperatureCouplingType = int
 Typedef to match current use of ints as types.
 

Enumerations

enum  gmx::UseFullStepKE { Yes, No, Count }
 Enum describing whether the thermostat is using full or half step kinetic energy.
 
enum  gmx::ReportPreviousStepConservedEnergy { Yes, No, Count }
 Enum describing whether the thermostat is reporting conserved energy from the previous step.