--- trunk/OOPSE/libmdtools/calc_reaction_field.F90	2003/03/21 17:42:12	378
+++ trunk/OOPSE/libmdtools/calc_reaction_field.F90	2003/03/24 21:55:34	394
@@ -27,6 +27,11 @@ contains
     rrfsq = rrf * rrf
     pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf)
     
+
+    write(*,*) 'rrf = ', rrf
+    write(*,*) 'rt = ', rt
+    write(*,*) 'dielect = ', dielect
+    write(*,*) 'pre = ', pre
     rf_initialized = .true.
     
     return
@@ -87,17 +92,17 @@ contains
        rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper
        rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper
        
-       rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu2*taper
-       rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu2*taper
-       rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu2*taper
+       rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper
+       rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper
+       rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper
 #else
        rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper
        rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper
        rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper
        
-       rf(1,atom2) = rf(1,atom2) + ul1(1)*mu2*taper
-       rf(2,atom2) = rf(2,atom2) + ul1(2)*mu2*taper
-       rf(3,atom2) = rf(3,atom2) + ul1(3)*mu2*taper     
+       rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper
+       rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper
+       rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper     
 #endif
        
     endif
@@ -135,8 +140,8 @@ contains
     ! compute torques on dipoles:
     ! pre converts from mu in units of debye to kcal/mol
     
-    ! The torque contribution is dipole cross reaction_field
-    
+    ! The torque contribution is dipole cross reaction_field   
+
     t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1))
     t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1))
     t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1))