--- trunk/OOPSE/libmdtools/NPTim.cpp	2003/07/15 03:08:00	604
+++ trunk/OOPSE/libmdtools/NPTim.cpp	2003/07/15 03:27:24	605
@@ -37,7 +37,7 @@ void NPTim::moveA() {
 
 void NPTim::moveA() {
   
-  int i, j;
+  int i, j, k;
   DirectionalAtom* dAtom;
   double Tb[3], ji[3];
   double A[3][3], I[3][3];
@@ -82,22 +82,22 @@ void NPTim::moveA() {
 
       if(myAtoms[j] != NULL) {
 
-        myAtoms[i]->getVel( vel );
-        myAtoms[i]->getPos( pos );
-        myAtoms[i]->getFrc( frc );
+        myAtoms[j]->getVel( vel );
+        myAtoms[j]->getPos( pos );
+        myAtoms[j]->getFrc( frc );
 
-        mass = myAtoms[i]->getMass();
+        mass = myAtoms[j]->getMass();
 
-        for (j=0; j < 3; j++)
-          vel[j] += dt2 * ((frc[j] / mass ) * eConvert - vel[j]*(chi+eta));
-
-        myAtoms[i]->setVel( vel );
+        for (k=0; k < 3; k++)
+          vel[k] += dt2 * ((frc[k] / mass ) * eConvert - vel[k]*(chi+eta));
 
-        for (j = 0; j < 3; j++) 
-          pos[j] += dt * (vel[j] + eta*rc[j]);
+        myAtoms[j]->setVel( vel );
 
-        atoms[i]->setPos( pos );
+        for (k = 0; k < 3; k++) 
+          pos[k] += dt * (vel[k] + eta*rc[k]);
 
+        myAtoms[j]->setPos( pos );
+
         if( myAtoms[j]->isDirectional() ){
 
           dAtom = (DirectionalAtom *)myAtoms[j];
@@ -111,8 +111,8 @@ void NPTim::moveA() {
           
           dAtom->getJ( ji );
 
-          for (j=0; j < 3; j++) 
-            ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi);
+          for (k=0; k < 3; k++) 
+            ji[k] += dt2 * (Tb[k] * eConvert - ji[k]*chi);
           
           // use the angular velocities to propagate the rotation matrix a
           // full time step