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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
37 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
37 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
38 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
39 |
> |
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
40 |
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* |
40 |
– |
* |
41 |
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* NanoVolume.hpp |
42 |
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* |
43 |
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* Created by Charles F. Vardeman II on 14 Dec 2006. |
71 |
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SelectionEvaluator evaluator_; |
72 |
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std::vector<StuntDouble*> theAtoms_; |
73 |
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int frameCounter_; |
74 |
< |
RealType totalVolume_; |
75 |
< |
|
74 |
> |
std::ofstream osq; |
75 |
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}; |
76 |
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} |
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#endif /*NANOVOLUME_HPP_*/ |