--- branches/development/src/nonbonded/Electrostatic.cpp 2010/10/02 20:41:53 1504 +++ branches/development/src/nonbonded/Electrostatic.cpp 2010/10/03 22:18:59 1505 @@ -283,6 +283,12 @@ namespace OpenMD { simError(); } + // Quadrupoles in OpenMD are set as the diagonal elements + // of the diagonalized traceless quadrupole moment tensor. + // The column vectors of the unitary matrix that diagonalizes + // the quadrupole moment tensor become the eFrame (or the + // electrostatic version of the body-fixed frame. + Vector3dGenericData* v3dData = dynamic_cast(data); if (v3dData == NULL) { sprintf( painCave.errMsg, @@ -974,5 +980,13 @@ namespace OpenMD { scdat.pot += self; } } + } + + RealType Electrostatic::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) { + // This seems to work moderately well as a default. There's no + // inherent scale for 1/r interactions that we can standardize. + // 12 angstroms seems to be a reasonably good guess for most + // cases. + return 12.0; } }