--- trunk/src/integrators/NPrT.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/integrators/NPrT.cpp 2015/03/05 16:30:23 2069 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -170,11 +170,11 @@ namespace OpenMD { RealType barostat_potential = (targetPressure * thermo.getVolume() / PhysicalConstants::pressureConvert) /PhysicalConstants::energyConvert; Mat3x3d hmat = snap->getHmat(); - RealType hz = hmat(2, 2); RealType area = hmat(0,0) * hmat(1, 1); - RealType conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + - barostat_kinetic + barostat_potential - surfaceTension * area/ PhysicalConstants::energyConvert; + RealType conservedQuantity = totalEnergy + thermostat_kinetic + + thermostat_potential + barostat_kinetic + barostat_potential + - surfaceTension * area/ PhysicalConstants::energyConvert; return conservedQuantity;