--- branches/development/src/nonbonded/SHAPES.cpp 2013/02/20 15:39:39 1850 +++ branches/development/src/nonbonded/SHAPES.cpp 2013/05/15 15:09:35 1874 @@ -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