| # | Line 93 | Line 93 | namespace OpenMD{ | |
|---|---|---|
| 93 | ||
| 94 | for (atom = mol->beginFluctuatingCharge(j); atom != NULL; | |
| 95 | atom = mol->nextFluctuatingCharge(j)) { | |
| 96 | < | |
| 96 | > | |
| 97 | atom->setFlucQPos(x[index++]); | |
| 98 | } | |
| 99 | } | |
| # | Line 112 | Line 112 | namespace OpenMD{ | |
| 112 | ||
| 113 | for (atom = mol->beginFluctuatingCharge(j); atom != NULL; | |
| 114 | atom = mol->nextFluctuatingCharge(j)) { | |
| 115 | < | |
| 115 | > | |
| 116 | grad[index++] = -atom->getFlucQFrc(); | |
| 117 | + | |
| 118 | } | |
| 119 | } | |
| 120 | } | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |