| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stdio.h> |
| 192 |
|
if (!initialized_) initialize(); |
| 193 |
|
|
| 194 |
|
map<pair<AtomType*, AtomType*>, StickyInteractionData>::iterator it; |
| 195 |
< |
it = MixingMap.find(*(idat.atypes)); |
| 195 |
> |
it = MixingMap.find(idat.atypes); |
| 196 |
|
if (it != MixingMap.end()) { |
| 197 |
|
|
| 198 |
|
StickyInteractionData mixer = (*it).second; |
| 344 |
|
} |
| 345 |
|
|
| 346 |
|
*(idat.vpair) += 0.5*(v0*s*w + v0p*sp*wp); |
| 347 |
< |
idat.pot[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; |
| 347 |
> |
(*(idat.pot))[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; |
| 348 |
|
|
| 349 |
|
// do the torques first since they are easy: |
| 350 |
|
// remember that these are still in the body-fixed axes |
