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 |
|
*/ |
83 |
|
DeclareParameter(UsePeriodicBoundaryConditions, bool); |
84 |
|
DeclareParameter(TargetPressure, RealType); |
85 |
|
DeclareParameter(UseAtomicVirial, bool); |
86 |
+ |
DeclareParameter(UseLongRangeCorrections, bool); |
87 |
|
DeclareParameter(TauThermostat, RealType); |
88 |
|
DeclareParameter(TauBarostat, RealType); |
89 |
|
DeclareParameter(ZconsTime, RealType); |
118 |
|
DeclareParameter(OutputParticlePotential, bool); |
119 |
|
DeclareParameter(OutputElectricField, bool); |
120 |
|
DeclareParameter(OutputFluctuatingCharges, bool); |
121 |
+ |
DeclareParameter(OutputSitePotential, bool); |
122 |
|
DeclareParameter(SkinThickness, RealType); |
123 |
|
DeclareParameter(StatFileFormat, std::string); |
124 |
|
DeclareParameter(HydroPropFile, std::string); |
141 |
|
DeclareParameter(Alpha, RealType); |
142 |
|
DeclareAlterableParameter(MDfileVersion, int); |
143 |
|
DeclareParameter(ElectricField, OpenMD::Vector3d); |
144 |
+ |
DeclareParameter(ConstraintTime, RealType); |
145 |
|
|
146 |
|
public: |
147 |
|
bool addComponent(Component* comp); |