--- trunk/OOPSE/libmdtools/NPTi.cpp 2003/09/19 20:00:27 778 +++ trunk/OOPSE/libmdtools/NPTi.cpp 2003/09/25 19:27:15 787 @@ -104,24 +104,21 @@ template double NPTi::getConservedQuant template double NPTi::getConservedQuantity(void){ double conservedQuantity; - double Three_NkBT; double Energy; double thermostat_kinetic; double thermostat_potential; double barostat_kinetic; double barostat_potential; - double tb2; - double eta2; - + Energy = tStats->getTotalE(); - thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / + thermostat_kinetic = fkBT* tt2 * chi * chi / (2.0 * eConvert); thermostat_potential = fkBT* integralOfChidt / eConvert; - barostat_kinetic = 3.0 * NkBT * tauBarostat * tauBarostat * eta * eta / + barostat_kinetic = 3.0 * NkBT * tb2 * eta * eta / (2.0 * eConvert); barostat_potential = (targetPressure * tStats->getVolume() / p_convert) /