| 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 |
|
*/ |
| 55 |
|
DeclareParameter(KineticFlux, RealType); |
| 56 |
|
DeclareParameter(MomentumFlux, RealType); |
| 57 |
|
DeclareParameter(MomentumFluxVector, Vector3d); |
| 58 |
+ |
DeclareParameter(AngularMomentumFlux, RealType); |
| 59 |
+ |
DeclareParameter(AngularMomentumFluxVector, Vector3d); |
| 60 |
|
DeclareParameter(SlabWidth, RealType); |
| 61 |
|
DeclareParameter(SlabACenter, RealType); |
| 62 |
|
DeclareParameter(SlabBCenter, RealType); |
| 63 |
+ |
DeclareParameter(SphereARadius, RealType); |
| 64 |
+ |
DeclareParameter(SphereBRadius, RealType); |
| 65 |
+ |
DeclareParameter(SelectionA, std::string); |
| 66 |
+ |
DeclareParameter(SelectionB, std::string); |
| 67 |
+ |
DeclareParameter(CoordinateOrigin, Vector3d); |
| 68 |
|
DeclareParameter(OutputFileName, std::string); |
| 69 |
|
DeclareParameter(OutputBins, int); |
| 70 |
+ |
DeclareParameter(OutputBinWidth, RealType); |
| 71 |
|
DeclareParameter(OutputFields, std::string); |
| 72 |
|
public: |
| 73 |
|
RNEMDParameters(); |