--- branches/development/src/nonbonded/Electrostatic.cpp 2011/08/04 20:04:35 1601 +++ branches/development/src/nonbonded/Electrostatic.cpp 2011/08/18 20:18:19 1613 @@ -249,7 +249,12 @@ namespace OpenMD { preRF2_ = 2.0 * preRF_; } - RealType dx = cutoffRadius_ / RealType(np_ - 1); + // Add a 2 angstrom safety window to deal with cutoffGroups that + // have charged atoms longer than the cutoffRadius away from each + // other. Splining may not be the best choice here. Direct calls + // to erfc might be preferrable. + + RealType dx = (cutoffRadius_ + 2.0) / RealType(np_ - 1); RealType rval; vector rvals; vector yvals;