--- branches/development/src/nonbonded/GB.cpp 2012/05/18 21:44:02 1710 +++ branches/development/src/nonbonded/GB.cpp 2013/05/17 14:41:42 1875 @@ -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). */ @@ -182,7 +182,16 @@ namespace OpenMD { eS2 = eX2; eE2 = eX2; dw2 = 1.0; - } + } else { + sprintf( painCave.errMsg, + "GB::addType found an atomType (%s) that does not\n" + "\tappear to be a Gay-Berne or Lennard-Jones atom.\n", + atype2->getName().c_str()); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + GBInteractionData mixer1, mixer2;