| 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 |
|
*/ |
| 941 |
|
} |
| 942 |
|
} |
| 943 |
|
|
| 944 |
– |
//scan topology |
| 945 |
– |
|
| 946 |
– |
int* excludeList = excludedInteractions_.getPairList(); |
| 947 |
– |
int* oneTwoList = oneTwoInteractions_.getPairList(); |
| 948 |
– |
int* oneThreeList = oneThreeInteractions_.getPairList(); |
| 949 |
– |
int* oneFourList = oneFourInteractions_.getPairList(); |
| 950 |
– |
|
| 944 |
|
topologyDone_ = true; |
| 945 |
|
} |
| 946 |
|
|