--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/06/19 19:21:23	558
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/06/20 20:29:36	561
@@ -97,7 +97,7 @@ void SimSetup::createSim( void ){
   n_components = the_globals->getNComponents();
   strcpy( force_field, the_globals->getForceField() );
 
-  if( !strcasecmp( force_field, "DUFF" ))    ffCase = FF_DUFF;
+  if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
   else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
   else{
     sprintf( painCave.errMsg,
@@ -110,9 +110,9 @@ void SimSetup::createSim( void ){
   // get the ensemble:
   strcpy( ensemble, the_globals->getEnsemble() );
 
-  if( !strcasecmp( ensemble, "NVE" ))      ffCase = NVE_ENS;
-  else if( !strcasecmp( ensemble, "NVT" )) ffCase = NVT_ENS;
-  else if( !strcasecmp( ensemble, "NPT" )) ffCase = NPT_ENS;
+  if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
+  else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
+  else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
   else{
     sprintf( painCave.errMsg,
 	     "SimSetup Warning. Unrecognized Ensemble -> %s, "
@@ -193,7 +193,7 @@ void SimSetup::createSim( void ){
     break;
 
   case FF_LJ:
-    the_ff = LJFF();
+    the_ff = new LJFF();
     break;
 
   default:
@@ -768,11 +768,31 @@ void SimSetup::createSim( void ){
 
 
   // make the integrator
-
+  
+  
+  NVT* myNVT = NULL;
   switch( ensembleCase ){
 
   case NVE_ENS:
     new NVE( simnfo, the_ff );
+    break;
+
+  case NVT_ENS:
+    myNVT = new NVT( simnfo, the_ff );
+    myNVT->setTargetTemp(the_globals->getTargetTemp());
+
+    if (the_globals->haveTauThermostat()) 
+      myNVT->setTauThermostat(the_globals->getTauThermostat());
+    else if (the_globals->haveQmass())
+      myNVT->setQmass(the_globals->getQmass());
+    else {
+      sprintf( painCave.errMsg,
+               "SimSetup error: If you use the NVT\n"
+               "    ensemble, you must set either tauThermostat or qMass.\n"
+               "    Neither of these was found in the BASS file.\n");
+      painCave.isFatal = 1;
+      simError();
+    }
     break;
 
   default: