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root/OpenMD/trunk/src/integrators/NPT.cpp
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Comparing trunk/src/integrators/NPT.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 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 63 | Line 63 | namespace OpenMD {
63   namespace OpenMD {
64  
65    NPT::NPT(SimInfo* info) :
66 <    VelocityVerletIntegrator(info), chiTolerance(1e-6), etaTolerance(1e-6), maxIterNum_(4) {
66 >    VelocityVerletIntegrator(info), etaTolerance(1e-6), chiTolerance(1e-6),
67 >    maxIterNum_(4) {
68  
69        Globals* simParams = info_->getSimParams();
70      
# Line 313 | Line 314 | namespace OpenMD {
314               sd = mol->nextIntegrableObject(j)) {            
315  
316            frc = sd->getFrc();
316 –          vel = sd->getVel();
317 –
317            mass = sd->getMass();
318  
319            getVelScaleB(sc, index);

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