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root/OpenMD/trunk/src/integrators/NPrT.cpp
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Comparing trunk/src/integrators/NPrT.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 2069 by gezelter, Thu Mar 5 16:30:23 2015 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 170 | Line 170 | namespace OpenMD {
170      RealType barostat_potential = (targetPressure * thermo.getVolume() / PhysicalConstants::pressureConvert) /PhysicalConstants::energyConvert;
171  
172      Mat3x3d hmat = snap->getHmat();
173 –    RealType hz = hmat(2, 2);
173      RealType area = hmat(0,0) * hmat(1, 1);
174  
175 <    RealType conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential +
176 <      barostat_kinetic + barostat_potential - surfaceTension * area/ PhysicalConstants::energyConvert;
175 >    RealType conservedQuantity = totalEnergy + thermostat_kinetic
176 >      + thermostat_potential + barostat_kinetic + barostat_potential
177 >      - surfaceTension * area/ PhysicalConstants::energyConvert;
178  
179      return conservedQuantity;
180  

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