--- trunk/OOPSE-1.0/libmdtools/ForceFields.cpp 2004/07/16 18:58:03 1334 +++ trunk/OOPSE-1.0/libmdtools/ForceFields.cpp 2004/07/19 18:55:02 1350 @@ -191,6 +191,11 @@ void ForceFields::doForces( int calcPot, int calcStres "Error returned from the fortran force calculation.\n" ); painCave.isFatal = 1; simError(); + } + + // collect the atomic forces onto rigid bodies + for(i=0; in_mol; i++ ){ + entry_plug->molecules[i].atoms2rigidBodies(); } if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) { @@ -225,11 +230,6 @@ void ForceFields::doForces( int calcPot, int calcStres entry_plug->lrPot *= factor; } - for(i=0; in_mol; i++ ){ - entry_plug->molecules[i].atoms2rigidBodies(); - } - - #ifdef IS_MPI sprintf( checkPointMsg, "returned from the force calculation.\n" );