--- trunk/src/applications/hydrodynamics/HydrodynamicsModel.cpp 2006/03/15 22:08:25 902 +++ trunk/src/applications/hydrodynamics/HydrodynamicsModel.cpp 2006/03/16 22:50:48 904 @@ -221,15 +221,16 @@ void HydrodynamicsModel::calcDiffusionTensor() { Dd.setSubMatrix(3, 0, Ddtr); Dd.setSubMatrix(3, 3, Ddrr); SquareMatrix Xid; - invertMatrix(Dd, Xid); - Ddtt *= kt; Ddtr *=kt; Ddrr *= kt; + invertMatrix(Dd, Xid); - //Xidtt in units of kcal*fs*mol^-1*Ang^-2 - Xid *= OOPSEConstant::kb*temperature_/kt; + + //Xidtt in units of kcal*fs*mol^-1*Ang^-2 + //Xid /= OOPSEConstant::energyConvert; + Xid *= OOPSEConstant::kb * temperature_; props_.diffCenter = rod; props_.Ddtt = Ddtt; props_.Ddtr = Ddtr;