| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef IO_GLOBALS_HPP |
| 119 |
|
DeclareParameter(CompressDumpFile, bool); |
| 120 |
|
DeclareParameter(OutputForceVector, bool); |
| 121 |
|
DeclareParameter(OutputParticlePotential, bool); |
| 122 |
+ |
DeclareParameter(OutputElectricField, bool); |
| 123 |
+ |
DeclareParameter(OutputFluctuatingCharges, bool); |
| 124 |
|
DeclareParameter(SkinThickness, RealType); |
| 125 |
|
DeclareParameter(StatFileFormat, std::string); |
| 126 |
|
DeclareParameter(HydroPropFile, std::string); |
| 150 |
|
DeclareParameter(Restraint_file, std::string); |
| 151 |
|
DeclareParameter(HULL_Method, std::string); |
| 152 |
|
DeclareParameter(Alpha, RealType); |
| 153 |
+ |
DeclareParameter(FlucQPropagator, std::string); |
| 154 |
+ |
DeclareParameter(FlucQFriction, RealType); |
| 155 |
+ |
DeclareParameter(FlucQTolerance, RealType); |
| 156 |
+ |
DeclareParameter(FlucQMaxIterations, int); |
| 157 |
+ |
DeclareParameter(FlucQTargetTemp, RealType); |
| 158 |
+ |
DeclareParameter(FlucQtauThermostat, RealType); |
| 159 |
|
DeclareAlterableParameter(MDfileVersion, int); |
| 160 |
< |
|
| 160 |
> |
|
| 161 |
|
public: |
| 162 |
|
bool addComponent(Component* comp); |
| 163 |
|
bool addZConsStamp(ZConsStamp* zcons); |
