--- branches/development/src/nonbonded/Sticky.cpp 2011/04/30 02:54:02 1554 +++ branches/development/src/nonbonded/Sticky.cpp 2011/11/22 20:38:56 1665 @@ -36,7 +36,8 @@ * [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). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -191,7 +192,7 @@ namespace OpenMD { if (!initialized_) initialize(); map, StickyInteractionData>::iterator it; - it = MixingMap.find(*(idat.atypes)); + it = MixingMap.find(idat.atypes); if (it != MixingMap.end()) { StickyInteractionData mixer = (*it).second; @@ -343,7 +344,7 @@ namespace OpenMD { } *(idat.vpair) += 0.5*(v0*s*w + v0p*sp*wp); - idat.pot[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; + (*(idat.pot))[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; // do the torques first since they are easy: // remember that these are still in the body-fixed axes