7 #ifndef BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
8 #define BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
10 #ifndef BALL_MOLMEC_MDSIMULATION_MOLECULARDYNAMICS_H
104 virtual
bool specificSetup() ;
117 void setBathRelaxationTime(
double time) ;
122 double getBathRelaxationTime() const ;
126 virtual
void setTimeStep(
double time) ;
135 virtual
bool simulateIterations(
Size number,
bool restart = false) ;
#define BALL_CREATE(name)
double bath_relaxation_time_
The coupling parameter to the heat bath.
std::vector< AuxFactors > mass_factor_
This vector contains special precomputed factors.
Helper class containing auxiliary factors.