--- trunk/OOPSE/libmdtools/NVT.cpp 2004/04/20 16:56:40 1127 +++ trunk/OOPSE/libmdtools/NVT.cpp 2004/04/22 03:29:30 1129 @@ -118,7 +118,7 @@ template void NVT::moveA() { // Finally, evolve chi a half step (just like a velocity) using // temperature at time t, not time t+dt/2 - std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n"; + //std::cerr << "targetTemp = " << targetTemp << " instTemp = " << instTemp << " tauThermostat = " << tauThermostat << " integral of Chi = " << integralOfChidt << "\n"; chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat); integralOfChidt += chi*dt2; @@ -259,10 +259,8 @@ template double NVT::getConservedQuanti double thermostat_kinetic; double thermostat_potential; - fkBT = (double)(info->getNDF() ) * kB * targetTemp; + fkBT = (double)(info->ndf) * kB * targetTemp; - std::cerr << "ndf = " << info->getNDF() << " fkbt = " << fkBT << "\n"; - Energy = tStats->getTotalE(); thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi /