--- trunk/mdtools/interface_implementation/LJ_FF.cpp	2003/01/22 21:45:20	240
+++ trunk/mdtools/interface_implementation/LJ_FF.cpp	2003/01/27 19:28:21	248
@@ -412,6 +412,7 @@ void LJ_FF::initializeAtoms( void ){
 
   // initialize the atoms
   
+  double bigSigma = 0.0;
   Atom* thisAtom;
 
   for( i=0; i<nAtoms; i++ ){
@@ -430,9 +431,25 @@ void LJ_FF::initializeAtoms( void ){
     the_atoms[i]->setSigma( currentAtomType->sigma );
     the_atoms[i]->setIdent( currentAtomType->ident );
     the_atoms[i]->setLJ();
+
+    if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
   }
+
+  
+#ifdef IS_MPI
+  double tempBig = bigSigma;
+  MPI::COMM_WORLD::Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX );
+#endif  //is_mpi
+
+  //calc rCut and rList
 
+  entry_plug->rCut = 2.5 * bigSigma;
+  if(entry_plug->rCut > (entry_plug->box_x / 2.0)) entry_plug->rCut = entry_plug->box_x / 2.0;
+  if(entry_plug->rCut > (entry_plug->box_y / 2.0)) entry_plug->rCut = entry_plug->box_y / 2.0;
+  if(entry_plug->rCut > (entry_plug->box_z / 2.0)) entry_plug->rCut = entry_plug->box_z / 2.0;
 
+  entry_plug->rList = entry_plug->rCut + 1.0;
+
   // clean up the memory
   
   delete headAtomType;
@@ -443,6 +460,7 @@ void LJ_FF::initializeAtoms( void ){
 #endif // is_mpi
 
   initFortran();
+  entry_plug->refreshSim();
 
 }