--- trunk/OOPSE/libmdtools/Thermo.cpp 2003/09/25 19:27:15 787 +++ trunk/OOPSE/libmdtools/Thermo.cpp 2003/10/03 22:11:53 799 @@ -128,22 +128,6 @@ double Thermo::getTemperature(){ temperature = ( 2.0 * this->getKinetic() ) / ((double)info->ndf * kb ); return temperature; -} - -double Thermo::getEnthalpy() { - - const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 - double u, p, v; - double press[3][3]; - - u = this->getTotalE(); - - this->getPressureTensor(press); - p = (press[0][0] + press[1][1] + press[2][2]) / 3.0; - - v = this->getVolume(); - - return (u + (p*v)/e_convert); } double Thermo::getVolume() {