| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [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 |
|
|
| 43 |
|
/** |
| 88 |
|
|
| 89 |
|
Molecule(int stampId, int globalIndex, const std::string& molName); |
| 90 |
|
virtual ~Molecule(); |
| 91 |
< |
|
| 91 |
> |
|
| 92 |
|
/** |
| 93 |
|
* Returns the global index of this molecule. |
| 94 |
|
* @return the global index of this molecule |