--- trunk/src/nonbonded/Electrostatic.cpp 2014/02/28 13:47:41 1972 +++ trunk/src/nonbonded/Electrostatic.cpp 2014/03/06 19:34:22 1973 @@ -1260,7 +1260,6 @@ namespace OpenMD { vector > els; vector > ems; vector > ens; - int nMax = info_->getNAtoms(); @@ -1283,7 +1282,6 @@ namespace OpenMD { Vector3d t( 2.0 * M_PI ); t.Vdiv(t, box); - SimInfo::MoleculeIterator mi; Molecule::AtomIterator ai; int i; @@ -1518,7 +1516,11 @@ namespace OpenMD { +skr[i]*(ckss+dkcs-qkss)); atom->addFrc( 4.0 * rvol * qfrc * kVec ); - + + if (atom->isFluctuatingCharge()) { + atom->addFlucQFrc( -2.0 * rvol * qtrq2 ); + } + if (data.is_Dipole) { atom->addTrq( 4.0 * rvol * qtrq1 * dxk[i] ); }