--- branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp 2012/06/14 01:58:35 1755 +++ branches/development/src/flucq/FluctuatingChargeObjectiveFunction.cpp 2012/06/18 18:23:20 1756 @@ -93,7 +93,7 @@ namespace OpenMD{ for (atom = mol->beginFluctuatingCharge(j); atom != NULL; atom = mol->nextFluctuatingCharge(j)) { - + atom->setFlucQPos(x[index++]); } } @@ -112,8 +112,9 @@ namespace OpenMD{ for (atom = mol->beginFluctuatingCharge(j); atom != NULL; atom = mol->nextFluctuatingCharge(j)) { - + grad[index++] = -atom->getFlucQFrc(); + } } }