--- branches/development/src/optimization/PotentialEnergyObjectiveFunction.hpp 2012/06/05 18:02:44 1741 +++ branches/development/src/optimization/PotentialEnergyObjectiveFunction.hpp 2013/02/20 15:39:39 1850 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -46,7 +46,7 @@ #include "optimization/ObjectiveFunction.hpp" #include "brains/ForceManager.hpp" #include "brains/Thermo.hpp" -#include "constraints/Rattle.hpp" +#include "constraints/Shake.hpp" using namespace QuantLib; namespace OpenMD { @@ -71,7 +71,7 @@ namespace OpenMD { SimInfo* info_; ForceManager* forceMan_; - Rattle* rattle_; + Shake* shake_; Thermo thermo; bool usingRattle_; };