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root/OpenMD/trunk/src/integrators/NPrT.cpp
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Comparing trunk/src/integrators/NPrT.cpp (file contents):
Revision 539 by tim, Fri May 20 16:01:38 2005 UTC vs.
Revision 927 by tim, Fri Mar 31 18:09:22 2006 UTC

# Line 57 | Line 57 | namespace oopse {
57        painCave.isFatal = 1;
58        simError();
59      } else {
60 <      surfaceTension= simParams->getSurfaceTension();
60 >      surfaceTension= simParams->getSurfaceTension()* OOPSEConstant::surfaceTensorConvert * OOPSEConstant::energyConvert;
61      }
62  
63    }
# Line 67 | Line 67 | namespace oopse {
67      double Axy = hmat(0,0) * hmat(1, 1);
68      double sx = -hz * (press(0, 0) - targetPressure/OOPSEConstant::pressureConvert);
69      double sy = -hz * (press(1, 1) - targetPressure/OOPSEConstant::pressureConvert);
70 <    eta(0,0) -= Axy * (sx - surfaceTension) / (NkBT*tb2);
71 <    eta(1,1) -= Axy * (sy - surfaceTension) / (NkBT*tb2);
70 >    eta(0,0) -= dt2* Axy * (sx - surfaceTension) / (NkBT*tb2);
71 >    eta(1,1) -= dt2* Axy * (sy - surfaceTension) / (NkBT*tb2);
72      eta(2,2) += dt2 *  instaVol * (press(2, 2) - targetPressure/OOPSEConstant::pressureConvert) / (NkBT*tb2);
73      oldEta = eta;  
74    }
# Line 80 | Line 80 | namespace oopse {
80      prevEta = eta;
81      double sx = -hz * (press(0, 0) - targetPressure/OOPSEConstant::pressureConvert);
82      double sy = -hz * (press(1, 1) - targetPressure/OOPSEConstant::pressureConvert);
83 <    eta(0,0) = oldEta(0, 0) - Axy * (sx -surfaceTension) / (NkBT*tb2);
84 <    eta(1,1) = oldEta(1, 1) - Axy * (sy -surfaceTension) / (NkBT*tb2);
83 >    eta(0,0) = oldEta(0, 0) - dt2 * Axy * (sx -surfaceTension) / (NkBT*tb2);
84 >    eta(1,1) = oldEta(1, 1) - dt2 * Axy * (sy -surfaceTension) / (NkBT*tb2);
85      eta(2,2) = oldEta(2, 2) + dt2 *  instaVol *
86              (press(2, 2) - targetPressure/OOPSEConstant::pressureConvert) / (NkBT*tb2);
87    }
# Line 175 | Line 175 | namespace oopse {
175      double area = hmat(0,0) * hmat(1, 1);
176  
177      double conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential +
178 <      barostat_kinetic + barostat_potential - surfaceTension * area;
178 >      barostat_kinetic + barostat_potential - surfaceTension * area/ OOPSEConstant::energyConvert;
179  
180      return conservedQuantity;
181  

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