35 |
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* |
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 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
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*/ |
195 |
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|
196 |
|
StatsData hydrogenbonding_potential; |
197 |
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hydrogenbonding_potential.units = "kcal/mol"; |
198 |
< |
hydrogenbonding_potential.title = "Metallic Potential"; |
198 |
> |
hydrogenbonding_potential.title = "Hydrogen Bonding Potential"; |
199 |
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hydrogenbonding_potential.dataType = "RealType"; |
200 |
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hydrogenbonding_potential.accumulator = new Accumulator(); |
201 |
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data_[HYDROGENBONDING_POTENTIAL] = hydrogenbonding_potential; |