35 |
|
* |
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 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
111 |
|
|
112 |
|
bool vdwExplicit = false; |
113 |
|
bool metExplicit = false; |
114 |
< |
bool hbExplicit = false; |
114 |
> |
// bool hbExplicit = false; |
115 |
|
|
116 |
|
key = make_pair(atype1, atype2); |
117 |
|
|