X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgradient_p.F;h=131c57f6c28b6f1bd1789aa43c9fd088557dee81;hb=57495c3e92bd484152c1900d5e19e97d31560013;hp=486179095a5c9fcd7d6e51556c97bed11403871e;hpb=32aa1df4650022d97fe8f36ba6c48241b36cdf4a;p=unres.git

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index 4861790..131c57f 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -347,6 +347,7 @@ C-------------------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.SCCOR'
       include 'COMMON.SHIELD'
+      maxshieldlist=0
 C
 C Initialize Cartesian-coordinate gradient
 C
@@ -404,21 +405,34 @@ C end of zero grad for shielding
           gliptranx(j,i)=0.0d0
           gradafm(j,i)=0.0d0
           grad_shield(j,i)=0.0d0
+          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