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root/OpenMD/trunk/src/integrators/NVT.cpp
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Comparing trunk/src/integrators/NVT.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 47 | Line 47 | namespace OpenMD {
47  
48   namespace OpenMD {
49  
50 <  NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6), maxIterNum_(4) {
50 >  NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), maxIterNum_(4),
51 >                            chiTolerance_(1e-6) {
52  
53      Globals* simParams = info_->getSimParams();
54  
# Line 213 | Line 214 | namespace OpenMD {
214               sd = mol->nextIntegrableObject(j)) {
215  
216            frc = sd->getFrc();
216 –          vel = sd->getVel();
217 –
217            mass = sd->getMass();
218  
219            // velocity half step

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