--- branches/development/src/nonbonded/Electrostatic.cpp 2012/07/03 20:34:33 1765 +++ branches/development/src/nonbonded/Electrostatic.cpp 2012/07/05 17:08:25 1766 @@ -365,9 +365,9 @@ namespace OpenMD { for (int i = 1; i < np_+1; i++) { rval = RealType(i) * dr; rvals.push_back(rval); - J1vals.push_back(electrostaticAtomData.hardness * sSTOCoulInt( a, b, m, n, rval * PhysicalConstants::angstromsToBohr ) ); + J1vals.push_back(sSTOCoulInt( a, b, m, n, rval * PhysicalConstants::angstromToBohr ) * PhysicalConstants::hartreeToKcal ); // may not be necessary if Slater coulomb integral is symmetric - J2vals.push_back(eaData2.hardness * sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromsToBohr ) ); + J2vals.push_back(sSTOCoulInt( b, a, n, m, rval * PhysicalConstants::angstromToBohr ) * PhysicalConstants::hartreeToKcal ); } CubicSpline* J1 = new CubicSpline();