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=3054e5f25dc4adf1fbe8476f0fb3677ccaa81129;hp=acd4472aa154aa01e7921e4898f3c137341145f7;hpb=84bd5165b1f28ca095851e740cbcc1ff2a6be29c;p=unres.git

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index acd4472..131c57f 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -346,6 +346,8 @@ C-------------------------------------------------------------------------
       include 'COMMON.VAR'
       include 'COMMON.MD'
       include 'COMMON.SCCOR'
+      include 'COMMON.SHIELD'
+      maxshieldlist=0
 C
 C Initialize Cartesian-coordinate gradient
 C
@@ -357,6 +359,24 @@ C
           gvdwc_scp(j,i)=0.0D0
           gvdwc_scpp(j,i)=0.0d0
 	  gelc (j,i)=0.0D0
+C below is zero grad for shielding in order: ees (p-p)
+C ecorr4, eturn3, eturn4, eel_loc, c denotes calfa,x is side-chain
+          gshieldx(j,i)=0.0d0
+          gshieldc(j,i)=0.0d0
+          gshieldc_loc(j,i)=0.0d0
+          gshieldx_ec(j,i)=0.0d0
+          gshieldc_ec(j,i)=0.0d0
+          gshieldc_loc_ec(j,i)=0.0d0
+          gshieldx_t3(j,i)=0.0d0
+          gshieldc_t3(j,i)=0.0d0
+          gshieldc_loc_t3(j,i)=0.0d0
+          gshieldx_t4(j,i)=0.0d0
+          gshieldc_t4(j,i)=0.0d0
+          gshieldc_loc_t4(j,i)=0.0d0
+          gshieldx_ll(j,i)=0.0d0
+          gshieldc_ll(j,i)=0.0d0
+          gshieldc_loc_ll(j,i)=0.0d0
+C end of zero grad for shielding
 	  gelc_long(j,i)=0.0D0
           gradb(j,i)=0.0d0
           gradbx(j,i)=0.0d0
@@ -384,11 +404,35 @@ C
           gliptranc(j,i)=0.0d0
           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
+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
+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