| 35 |
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* |
| 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 |
|
*/ |
| 47 |
|
#include "integrators/VelocityVerletIntegrator.hpp" |
| 48 |
|
|
| 49 |
|
namespace OpenMD { |
| 50 |
< |
|
| 51 |
< |
|
| 52 |
< |
|
| 53 |
< |
class LangevinHullDynamics: public VelocityVerletIntegrator { |
| 50 |
> |
class LangevinHullDynamics: public VelocityVerletIntegrator { |
| 51 |
|
public: |
| 52 |
|
LangevinHullDynamics(SimInfo* info); |
| 53 |
< |
|
| 53 |
> |
|
| 54 |
|
private: |
| 55 |
|
virtual void moveA(); |
| 56 |
|
virtual void moveB(); |
| 57 |
< |
virtual RealType calcConservedQuantity(); |
| 61 |
< |
|
| 57 |
> |
virtual RealType calcConservedQuantity(); |
| 58 |
|
}; |
| 59 |
|
|
| 60 |
|
} |
