--- branches/development/src/nonbonded/Electrostatic.cpp 2013/01/09 19:27:52 1825 +++ branches/development/src/nonbonded/Electrostatic.cpp 2013/02/20 15:39:39 1850 @@ -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). */ @@ -808,15 +808,18 @@ namespace OpenMD { if (idat.excluded) { *(idat.skippedCharge2) += C_a; + } else { + // only do the field if we're not excluded: + Eb -= C_a * pre11_ * v02 * rhat; } - Eb -= C_a * pre11_ * v02 * rhat; } if (a_is_Dipole) { D_a = *(idat.dipole1); rdDa = dot(rhat, D_a); rxDa = cross(rhat, D_a); - Eb -= pre12_ * (v13 * rdDa * rhat + v12 * D_a); + if (!idat.excluded) + Eb -= pre12_ * (v13 * rdDa * rhat + v12 * D_a); } if (a_is_Quadrupole) { @@ -826,7 +829,8 @@ namespace OpenMD { rQa = rhat * Q_a; rdQar = dot(rhat, Qar); rxQar = cross(rhat, Qar); - Eb -= pre14_ * ((trQa * rhat + 2.0 * Qar) * v23 + rdQar * rhat * v24); + if (!idat.excluded) + Eb -= pre14_ * ((trQa * rhat + 2.0 * Qar) * v23 + rdQar * rhat * v24); } if (b_is_Charge) { @@ -837,15 +841,18 @@ namespace OpenMD { if (idat.excluded) { *(idat.skippedCharge1) += C_b; + } else { + // only do the field if we're not excluded: + Ea += C_b * pre11_ * v02 * rhat; } - Ea += C_b * pre11_ * v02 * rhat; } if (b_is_Dipole) { D_b = *(idat.dipole2); rdDb = dot(rhat, D_b); rxDb = cross(rhat, D_b); - Ea += pre12_ * (v13 * rdDb * rhat + v12 * D_b); + if (!idat.excluded) + Ea += pre12_ * (v13 * rdDb * rhat + v12 * D_b); } if (b_is_Quadrupole) { @@ -855,7 +862,8 @@ namespace OpenMD { rQb = rhat * Q_b; rdQbr = dot(rhat, Qbr); rxQbr = cross(rhat, Qbr); - Ea += pre14_ * ((trQb * rhat + 2.0 * Qbr) * v23 + rdQbr * rhat * v24); + if (!idat.excluded) + Ea += pre14_ * ((trQb * rhat + 2.0 * Qbr) * v23 + rdQbr * rhat * v24); } if ((a_is_Fluctuating || b_is_Fluctuating) && idat.excluded) {