--- branches/development/src/nonbonded/SC.cpp 2011/06/14 20:41:44 1582 +++ branches/development/src/nonbonded/SC.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 @@ -329,7 +330,7 @@ namespace OpenMD { *(sdat.frho) = u; *(sdat.dfrhodrho) = 0.5 * *(sdat.frho) / *(sdat.rho); - sdat.pot[METALLIC_FAMILY] += u; + (*(sdat.pot))[METALLIC_FAMILY] += u; *(sdat.particlePot) += u; return; @@ -379,7 +380,7 @@ namespace OpenMD { *(idat.particlePot1) -= data2.c * data2.epsilon * sqrt( *(idat.rho2) - rhtmp) + *(idat.frho2); - *(idat.particlePot1) -= data1.c * data1.epsilon * + *(idat.particlePot2) -= data1.c * data1.epsilon * sqrt( *(idat.rho1) - rhtmp) + *(idat.frho1); (*(idat.pot))[METALLIC_FAMILY] += pot_temp;