--- trunk/OOPSE/libmdtools/SimSetup.cpp	2004/01/26 21:45:03	983
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2004/01/30 15:01:09	999
@@ -24,9 +24,10 @@
 #define NPTxyz_ENS     4
 
 
-#define FF_DUFF 0
-#define FF_LJ   1
-#define FF_EAM  2
+#define FF_DUFF  0
+#define FF_LJ    1
+#define FF_EAM   2
+#define FF_H2O 3
 
 using namespace std;
 
@@ -224,9 +225,9 @@ void SimSetup::makeMolecules(void){
           // in space using the three Euler angles.  We assume the standard
           // unit vector was originally along the z axis below.
 
-          phi = currentAtom->getEulerPhi();
-          theta = currentAtom->getEulerTheta();
-          psi = currentAtom->getEulerPsi();
+          phi = currentAtom->getEulerPhi() * M_PI / 180.0;
+          theta = currentAtom->getEulerTheta() * M_PI / 180.0;
+          psi = currentAtom->getEulerPsi()* M_PI / 180.0;
             
           Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
           Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
@@ -635,6 +636,9 @@ void SimSetup::gatherInfo(void){
   else if (!strcasecmp(force_field, "EAM")){
     ffCase = FF_EAM;
   }
+  else if (!strcasecmp(force_field, "WATER")){
+    ffCase = FF_H2O;
+  }
   else{
     sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
             force_field);
@@ -839,7 +843,7 @@ void SimSetup::gatherInfo(void){
   }
 
 #ifdef IS_MPI
-  strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
+  strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
   MPIcheckPoint();
 #endif // is_mpi
 }
@@ -1134,6 +1138,10 @@ void SimSetup::createFF(void){
 
     case FF_EAM:
       the_ff = new EAM_FF();
+      break;
+
+    case FF_H2O:
+      the_ff = new WATER();
       break;
 
     default: