| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [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 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 195 |
|
|
| 196 |
|
StatsData hydrogenbonding_potential; |
| 197 |
|
hydrogenbonding_potential.units = "kcal/mol"; |
| 198 |
< |
hydrogenbonding_potential.title = "Metallic Potential"; |
| 198 |
> |
hydrogenbonding_potential.title = "Hydrogen Bonding Potential"; |
| 199 |
|
hydrogenbonding_potential.dataType = "RealType"; |
| 200 |
|
hydrogenbonding_potential.accumulator = new Accumulator(); |
| 201 |
|
data_[HYDROGENBONDING_POTENTIAL] = hydrogenbonding_potential; |