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root/group/trunk/OOPSE/libmdtools/NVT.cpp
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Comparing trunk/OOPSE/libmdtools/NVT.cpp (file contents):
Revision 1127 by tim, Tue Apr 20 16:56:40 2004 UTC vs.
Revision 1129 by tim, Thu Apr 22 03:29:30 2004 UTC

# Line 118 | Line 118 | template<typename T> void NVT<T>::moveA() {
118    // Finally, evolve chi a half step (just like a velocity) using
119    // temperature at time t, not time t+dt/2
120  
121 <  std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n";
121 >  //std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n";
122    
123    chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat);
124    integralOfChidt += chi*dt2;
# Line 259 | Line 259 | template<typename T> double NVT<T>::getConservedQuanti
259    double thermostat_kinetic;
260    double thermostat_potential;
261  
262 <  fkBT = (double)(info->getNDF()    ) * kB * targetTemp;
262 >  fkBT = (double)(info->ndf) * kB * targetTemp;
263  
264 – std::cerr << "ndf = " << info->getNDF() << " fkbt = " << fkBT << "\n";
265 –
264    Energy = tStats->getTotalE();
265  
266    thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi /

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