--- trunk/src/brains/MoleculeCreator.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/brains/MoleculeCreator.cpp 2013/07/19 21:25:45 1908 @@ -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). */ @@ -44,7 +44,6 @@ * @file MoleculeCreator.cpp * @author tlin * @date 11/04/2004 - * @time 13:44am * @version 1.0 */ @@ -66,7 +65,8 @@ namespace OpenMD { MoleculeStamp *molStamp, int stampId, int globalIndex, LocalIndexManager* localIndexMan) { - Molecule* mol = new Molecule(stampId, globalIndex, molStamp->getName()); + Molecule* mol = new Molecule(stampId, globalIndex, molStamp->getName(), + molStamp->getRegion() ); //create atoms Atom* atom;