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root/OpenMD/trunk/src/nonbonded/Electrostatic.cpp
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Comparing trunk/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1969 by gezelter, Wed Feb 26 14:14:50 2014 UTC vs.
Revision 1981 by gezelter, Mon Apr 14 18:32:51 2014 UTC

# Line 1260 | Line 1260 | namespace OpenMD {
1260      vector<vector<RealType> > els;
1261      vector<vector<RealType> > ems;
1262      vector<vector<RealType> > ens;
1263 –
1263      
1264      int nMax = info_->getNAtoms();
1265      
# Line 1283 | Line 1282 | namespace OpenMD {
1282      Vector3d t( 2.0 * M_PI );
1283      t.Vdiv(t, box);
1284  
1286 –    
1285      SimInfo::MoleculeIterator mi;
1286      Molecule::AtomIterator ai;
1287      int i;
# Line 1518 | Line 1516 | namespace OpenMD {
1516                                              +skr[i]*(ckss+dkcs-qkss));
1517                
1518                  atom->addFrc( 4.0 * rvol * qfrc * kVec );
1519 <                
1519 >
1520 >                if (atom->isFluctuatingCharge()) {
1521 >                  atom->addFlucQFrc( - 2.0 * rvol * qtrq2 );
1522 >                }
1523 >                  
1524                  if (data.is_Dipole) {
1525                    atom->addTrq( 4.0 * rvol * qtrq1 * dxk[i] );
1526                  }

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