X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgradient_p.F;h=edbf1bc08a1b2d6f96ba173040b381c09f406a1c;hb=7a3dca9a7528511e9cc31548c1439c3feb47268c;hp=3d90077f3d24147ef0b9950b5973dbcbaa7ba5d4;hpb=29fc8e85b7adc50ed8c61c03036da4e08cddfedd;p=unres.git

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index 3d90077..edbf1bc 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -346,6 +346,7 @@ C-------------------------------------------------------------------------
       include 'COMMON.VAR'
       include 'COMMON.MD'
       include 'COMMON.SCCOR'
+      include 'COMMON.SHIELD'
 C
 C Initialize Cartesian-coordinate gradient
 C
@@ -357,6 +358,9 @@ C
           gvdwc_scp(j,i)=0.0D0
           gvdwc_scpp(j,i)=0.0d0
 	  gelc (j,i)=0.0D0
+          gshieldx(j,i)=0.0d0
+          gshieldc(j,i)=0.0d0
+          gshieldc_loc(j,i)=0.0d0
 	  gelc_long(j,i)=0.0D0
           gradb(j,i)=0.0d0
           gradbx(j,i)=0.0d0
@@ -382,7 +386,19 @@ C
           gscloc(j,i)=0.0d0
           gsclocx(j,i)=0.0d0
           gliptranc(j,i)=0.0d0
-          gliptranx(j,i)=0.0d0 
+          gliptranx(j,i)=0.0d0
+          gradafm(j,i)=0.0d0
+          grad_shield(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 grad_shield_side_ca is Calfa sidechain gradient
+
+
+C           grad_shield_side_ca(j,kk,i)=0.0d0
+          enddo
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo