respa cleaning (my bug) and shielding MPI and previous bug cleaning

[unres.git] / source / unres / src_MD-M / gradient_p.F

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index 1d8f3d1..131c57f 100644 (file)
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -408,20 +408,31 @@ C end of zero grad for shielding
           gg_tube(j,i)=0.0d0
           gg_tube_sc(j,i)=0.0d0
 C grad_shield_side is Cbeta sidechain gradient
-          do kk=1,maxshieldlist
-           grad_shield_side(j,kk,i)=0.0d0
-           grad_shield_loc(j,kk,i)=0.0d0
+C          do kk=1,maxcontsshi
+C           grad_shield_side(j,kk,i)=0.0d0
+C           grad_shield_loc(j,kk,i)=0.0d0
 
 C grad_shield_side_ca is Calfa sidechain gradient
 
 
 C           grad_shield_side_ca(j,kk,i)=0.0d0
-          enddo
+C          enddo
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo
         enddo
       enddo
+      do i=1,nres
+       do j=1,maxcontsshi
+       shield_list(j,i)=0
+        do k=1,3
+C           print *,i,j,k
+           grad_shield_side(k,j,i)=0.0d0
+           grad_shield_loc(k,j,i)=0.0d0
+         enddo
+       enddo
+       ishield_list(i)=0
+      enddo
 C
 C Initialize the gradient of local energy terms.
 C