--- trunk/src/nonbonded/SHAPES.cpp 2013/06/13 14:26:09 1878 +++ trunk/src/nonbonded/SHAPES.cpp 2013/06/16 15:15:42 1879 @@ -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). */ @@ -267,6 +267,8 @@ namespace OpenMD { RealType proji = sqrt(r * 1.0e-12); Vector3d dcpidx(1.0 / proji, 0.0, + + // pickup the ball here! dcpidx = 1.0_dp / proji dcpidy = 0.0_dp