36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
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* [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 |
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#include <fstream> |
43 |
|
#include <iostream> |
260 |
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return props; |
261 |
|
} |
262 |
|
|
263 |
< |
void LDForceManager::postCalculation(bool needStress){ |
263 |
> |
void LDForceManager::postCalculation(){ |
264 |
|
SimInfo::MoleculeIterator i; |
265 |
|
Molecule::IntegrableObjectIterator j; |
266 |
|
Molecule* mol; |
469 |
|
if(!simParams->getUsePeriodicBoundaryConditions()) |
470 |
|
veloMunge->removeAngularDrift(); |
471 |
|
|
472 |
< |
ForceManager::postCalculation(needStress); |
472 |
> |
ForceManager::postCalculation(); |
473 |
|
} |
474 |
|
|
475 |
|
void LDForceManager::genRandomForceAndTorque(Vector3d& force, Vector3d& torque, unsigned int index, RealType variance) { |