--- branches/development/src/primitives/Molecule.cpp 2012/05/22 21:55:31 1715 +++ branches/development/src/primitives/Molecule.cpp 2013/02/20 15:39:39 1850 @@ -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). */ @@ -56,7 +56,8 @@ namespace OpenMD { namespace OpenMD { Molecule::Molecule(int stampId, int globalIndex, const std::string& molName) - : stampId_(stampId), globalIndex_(globalIndex), moleculeName_(molName) { + : stampId_(stampId), globalIndex_(globalIndex), moleculeName_(molName), + constrainTotalCharge_(false) { } Molecule::~Molecule() {