| 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 |
|
*/ |
| 72 |
|
Molecule::AtomIterator j; |
| 73 |
|
Molecule* mol; |
| 74 |
|
Atom* atom; |
| 75 |
– |
AtomType* atype; |
| 75 |
|
potVec longRangePotential(0.0); |
| 76 |
|
Vector3d dip; |
| 77 |
|
Vector3d trq; |
| 78 |
|
Vector3d EFfrc; |
| 79 |
|
Vector3d pos; |
| 81 |
– |
RealType chrg; |
| 82 |
– |
RealType pot, fieldPot; |
| 83 |
– |
RealType chrgToKcal = 23.0609; |
| 84 |
– |
RealType debyeToKcal = 4.8018969509; |
| 85 |
– |
bool isCharge; |
| 80 |
|
|
| 81 |
|
if (doElectricField) { |
| 82 |
< |
fieldPot = 0.0; |
| 82 |
> |
const RealType chrgToKcal = 23.0609; |
| 83 |
> |
const RealType debyeToKcal = 4.8018969509; |
| 84 |
> |
RealType pot; |
| 85 |
> |
RealType fieldPot = 0.0; |
| 86 |
|
|
| 87 |
|
for (mol = info_->beginMolecule(i); mol != NULL; |
| 88 |
|
mol = info_->nextMolecule(i)) { |
| 90 |
|
for (atom = mol->beginAtom(j); atom != NULL; |
| 91 |
|
atom = mol->nextAtom(j)) { |
| 92 |
|
|
| 93 |
< |
isCharge = false; |
| 94 |
< |
chrg = 0.0; |
| 93 |
> |
bool isCharge = false; |
| 94 |
> |
RealType chrg = 0.0; |
| 95 |
|
|
| 96 |
< |
atype = atom->getAtomType(); |
| 96 |
> |
AtomType* atype = atom->getAtomType(); |
| 97 |
|
|
| 98 |
|
if (atype->isElectrostatic()) { |
| 99 |
|
atom->addElectricField(EF * chrgToKcal); |
