--- branches/development/src/flucq/FluctuatingChargeNVT.cpp 2012/07/03 18:32:27 1764 +++ trunk/src/flucq/FluctuatingChargeNVT.cpp 2015/03/07 21:41:51 2071 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -49,9 +49,8 @@ namespace OpenMD { namespace OpenMD { FluctuatingChargeNVT::FluctuatingChargeNVT(SimInfo* info) : - FluctuatingChargePropagator(info), chiTolerance_ (1e-6), - maxIterNum_(4), thermo(info), - snap(info->getSnapshotManager()->getCurrentSnapshot()) { + FluctuatingChargePropagator(info), maxIterNum_(4), chiTolerance_ (1e-6), + snap(info->getSnapshotManager()->getCurrentSnapshot()), thermo(info) { } void FluctuatingChargeNVT::initialize() { @@ -186,7 +185,6 @@ namespace OpenMD { atom = mol->nextFluctuatingCharge(j)) { cfrc = atom->getFlucQFrc(); - cvel =atom->getFlucQVel(); cmass = atom->getChargeMass(); // velocity half step