--- trunk/OOPSE/libmdtools/NPTi.cpp	2003/07/08 20:56:10	574
+++ trunk/OOPSE/libmdtools/NPTi.cpp	2003/07/09 01:41:11	577
@@ -65,21 +65,15 @@ void NPTi::moveA() {
 
     // position whole step    
 
-    for( j=atomIndex; j<(atomIndex+3); j=j+3 ) {
-      rj[0] = pos[j];
-      rj[1] = pos[j+1];
-      rj[2] = pos[j+2];
+    rj[0] = pos[atomIndex];
+    rj[1] = pos[atomIndex+1];
+    rj[2] = pos[atomIndex+2];
+    
+    info->wrapVector(rj);
 
-      info->wrapVector(rj);
-
-      pos[j] += dt * (vel[j] + eta*rj[0]);
-      pos[j+1] += dt * (vel[j+1] + eta*rj[1]);
-      pos[j+2] += dt * (vel[j+2] + eta*rj[2]);
-    }
-
-    // Scale the box after all the positions have been moved:
-
-    info->scaleBox(dt*eta);
+    pos[atomIndex] += dt * (vel[atomIndex] + eta*rj[0]);
+    pos[atomIndex+1] += dt * (vel[atomIndex+1] + eta*rj[1]);
+    pos[atomIndex+2] += dt * (vel[atomIndex+2] + eta*rj[2]);
    
     if( atoms[i]->isDirectional() ){
 
@@ -132,6 +126,10 @@ void NPTi::moveA() {
     }
     
   }
+  // Scale the box after all the positions have been moved:
+
+  info->scaleBox(exp(dt*eta));
+
 }
 
 void NPTi::moveB( void ){