| 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 |
|
/** |
| 101 |
|
|
| 102 |
|
ji += (dt2 * PhysicalConstants::energyConvert) * Tb; |
| 103 |
|
|
| 104 |
< |
rotAlgo->rotate(integrableObject, ji, dt); |
| 104 |
> |
rotAlgo_->rotate(integrableObject, ji, dt); |
| 105 |
|
|
| 106 |
|
integrableObject->setJ(ji); |
| 107 |
|
} |
| 109 |
|
|
| 110 |
|
} |
| 111 |
|
} //end for(mol = info_->beginMolecule(i)) |
| 112 |
< |
|
| 113 |
< |
rattle->constraintA(); |
| 113 |
< |
|
| 112 |
> |
flucQ_->moveA(); |
| 113 |
> |
rattle_->constraintA(); |
| 114 |
|
} |
| 115 |
|
|
| 116 |
|
void NVE::moveB(){ |
| 156 |
|
} |
| 157 |
|
} //end for(mol = info_->beginMolecule(i)) |
| 158 |
|
|
| 159 |
< |
|
| 160 |
< |
rattle->constraintB(); |
| 161 |
< |
|
| 159 |
> |
flucQ_->moveB(); |
| 160 |
> |
rattle_->constraintB(); |
| 161 |
|
} |
| 162 |
|
|
| 163 |
|
|
| 164 |
|
RealType NVE::calcConservedQuantity() { |
| 165 |
< |
return thermo.getTotalE() ; |
| 165 |
> |
return thermo.getTotalEnergy(); |
| 166 |
|
} |
| 167 |
|
|
| 168 |
|
} //end namespace OpenMD |
