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class CanonicalMD
: MolecularDynamics
{
%TypeHeaderCode
#include <BALL/MOLMEC/MDSIMULATION/canonicalMD.h>
%End
public:
CanonicalMD();
CanonicalMD(ForceField&);
CanonicalMD(ForceField&,SnapShotManager*);
CanonicalMD(ForceField&,SnapShotManager*, const Options&);
CanonicalMD(const CanonicalMD&);
~CanonicalMD() throw();
void setBathRelaxationTime(double);
double getBathRelaxationTime() const;
virtual bool setup(ForceField&, SnapShotManager*) throw();
virtual bool setup(ForceField&, SnapShotManager*, const Options&) throw();
virtual bool specificSetup() throw();
virtual void setTimeStep(double) throw();
virtual bool simulate(bool restart = false) throw();
virtual bool simulateIterations(Size, bool restart = false) throw();
virtual bool simulateTime(double, bool restart = false) throw();
};
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