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root/OpenMD/trunk/src/optimization/PotentialEnergyObjectiveFunction.hpp
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branches/development/src/optimization/PotentialEnergyObjectiveFunction.hpp (file contents), Revision 1741 by gezelter, Tue Jun 5 18:02:44 2012 UTC vs.
trunk/src/optimization/PotentialEnergyObjectiveFunction.hpp (file contents), Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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 46 | Line 46
46   #include "optimization/ObjectiveFunction.hpp"
47   #include "brains/ForceManager.hpp"
48   #include "brains/Thermo.hpp"
49 < #include "constraints/Rattle.hpp"
49 > #include "constraints/Shake.hpp"
50  
51   using namespace QuantLib;
52   namespace OpenMD {
# Line 71 | Line 71 | namespace OpenMD {
71  
72      SimInfo* info_;
73      ForceManager* forceMan_;
74 <    Rattle* rattle_;
74 >    Shake* shake_;
75      Thermo thermo;
76      bool usingRattle_;
77    };

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