--- trunk/OOPSE/libmdtools/ForceFields.cpp	2003/03/27 17:32:03	420
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2003/03/27 21:07:14	428
@@ -2,6 +2,7 @@
 
 #ifdef IS_MPI
 #include <mpi.h>
+#include <mpi++.h>
 #endif // is_mpi
 
 
@@ -20,7 +21,7 @@ void ForceFields::calcRcut( void ){
 
   //calc rCut and rList
 
-  entry_plug->rCut = 2.5 bigSigma;
+  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)) 
@@ -52,8 +53,8 @@ void ForceFields::doForces( int calcPot, int calcStres
     entry_plug->atoms[i]->zeroForces();
   }
 
-  for(i=0; i<entry_plug->n_SRI; i++ ){
-    entry_plug->sr_interactions[i]->calc_forces();
+  for(i=0; i<entry_plug->n_mol; i++ ){
+    entry_plug->molecules[i].calcForces();
   }
 
   frc = Atom::getFrcArray();
@@ -61,9 +62,9 @@ void ForceFields::doForces( int calcPot, int calcStres
   trq = Atom::getTrqArray();
   A   = Atom::getAmatArray();
   u_l = Atom::getUlArray();
-
   tau = entry_plug->tau;
-    
+
+  
   isError = 0;
   entry_plug->lrPot = 0.0;