--- trunk/OOPSE/libmdtools/NVT.cpp 2004/04/12 20:32:20 1097 +++ trunk/OOPSE/libmdtools/NVT.cpp 2004/04/19 22:13:01 1125 @@ -120,6 +120,8 @@ 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"; + chi += dt2 * ( instTemp / targetTemp - 1.0) / (tauThermostat*tauThermostat); integralOfChidt += chi*dt2;