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). |
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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 |
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*/ |
42 |
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|
43 |
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/** |
88 |
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|
89 |
|
Molecule(int stampId, int globalIndex, const std::string& molName); |
90 |
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virtual ~Molecule(); |
91 |
< |
|
91 |
> |
|
92 |
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/** |
93 |
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* Returns the global index of this molecule. |
94 |
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* @return the global index of this molecule |