--- trunk/src/hydrodynamics/Sphere.cpp 2006/06/05 18:24:45 981 +++ trunk/src/hydrodynamics/Sphere.cpp 2007/10/05 19:01:12 1184 @@ -83,14 +83,14 @@ namespace oopse { Xi(4, 4) = Xirr; Xi(5, 5) = Xirr; - const RealType convertConstant = 6.023; //convert poise.angstrom to amu/fs + const RealType convertConstant = 1.439326479e4; //converts Poise angstroms + // to kcal fs mol^-1 Angstrom^-1 Xi *= convertConstant; XiCopy = Xi; invertMatrix(XiCopy, D); - RealType kt = OOPSEConstant::kB * temperature; - D *= kt; - Xi *= OOPSEConstant::kb * temperature; + RealType kt = OOPSEConstant::kb * temperature; // in kcal mol^-1 + D *= kt; // now in angstroms^2 fs^-1 (at least for Trans-trans) HydroProp* hprop = new HydroProp(V3Zero, Xi, D);