--- branches/development/src/nonbonded/LJ.cpp	2011/04/30 02:54:02	1554
+++ branches/development/src/nonbonded/LJ.cpp	2011/11/22 20:38:56	1665
@@ -36,7 +36,8 @@
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
  * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
- * [4]  Vardeman & Gezelter, in progress (2009).                        
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
 
 #include <stdio.h>
@@ -48,8 +49,7 @@ namespace OpenMD {
 
 namespace OpenMD {
 
-  LJ::LJ() : name_("LJ"), initialized_(false), shiftedPot_(false), 
-             shiftedFrc_(false), forceField_(NULL) {}
+  LJ::LJ() : name_("LJ"), initialized_(false), forceField_(NULL) {}
 
   LJParam LJ::getLJParam(AtomType* atomType) {
     
@@ -241,11 +241,11 @@ namespace OpenMD {
   }
  
   void LJ::calcForce(InteractionData &idat) {
-    
-    if (!initialized_) initialize();
     
+    if (!initialized_) initialize();
+
     map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it;
-    it = MixingMap.find( *(idat.atypes) );
+    it = MixingMap.find( idat.atypes );
     
     if (it != MixingMap.end())  {
       
@@ -261,15 +261,15 @@ namespace OpenMD {
       RealType myDeriv = 0.0;
       RealType myDerivC = 0.0;
      
-      ros = *(idat.rij) * sigmai;
+      ros = *(idat.rij) * sigmai;     
       
       getLJfunc(ros, myPot, myDeriv);
       
-      if (shiftedPot_) {
+      if (idat.shiftedPot) {
         rcos = *(idat.rcut) * sigmai;
         getLJfunc(rcos, myPotC, myDerivC);
         myDerivC = 0.0;
-      } else if (LJ::shiftedFrc_) {
+      } else if (idat.shiftedForce) {
         rcos = *(idat.rcut) * sigmai;
         getLJfunc(rcos, myPotC, myDerivC);
         myPotC = myPotC + myDerivC * (*(idat.rij) - *(idat.rcut)) * sigmai;
@@ -282,10 +282,10 @@ namespace OpenMD {
       *(idat.vpair) += pot_temp;
       
       RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - 
-                                                             myDerivC)*sigmai;
-      
-      (idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
-      *(idat.f1) = *(idat.d) * dudr / *(idat.rij);
+                                                                myDerivC)*sigmai;      
+
+      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
+      *(idat.f1) += *(idat.d) * dudr / *(idat.rij);
     }
     return;
   }