--- trunk/src/integrators/NVT.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/integrators/NVT.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). */ @@ -47,7 +47,8 @@ namespace OpenMD { namespace OpenMD { - NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6), maxIterNum_(4) { + NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), maxIterNum_(4), + chiTolerance_(1e-6) { Globals* simParams = info_->getSimParams(); @@ -213,8 +214,6 @@ namespace OpenMD { sd = mol->nextIntegrableObject(j)) { frc = sd->getFrc(); - vel = sd->getVel(); - mass = sd->getMass(); // velocity half step