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 |
|
|