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=2095e643aafa2fb192e066e69e5ca3b1a59c2727;hp=effd95519f12e6f3e3ad64c5241e806a6c059d2e;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD-M/gradient_p.F b/source/unres/src_MD-M/gradient_p.F
index effd955..edbf1bc 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -308,7 +308,7 @@ cd      write(iout,*) 'calling int_to_cart'
 #ifdef DEBUG
       write (iout,*) "gcart, gxcart, gloc before int_to_cart"
 #endif
-      do i=1,nct
+      do i=0,nct
         do j=1,3
           gcart(j,i)=gradc(j,i,icg)
           gxcart(j,i)=gradx(j,i,icg)
@@ -345,10 +345,12 @@ C-------------------------------------------------------------------------
       include 'COMMON.CHAIN'
       include 'COMMON.VAR'
       include 'COMMON.MD'
+      include 'COMMON.SCCOR'
+      include 'COMMON.SHIELD'
 C
 C Initialize Cartesian-coordinate gradient
 C
-      do i=1,nres
+      do i=-1,nres
 	do j=1,3
 	  gvdwx(j,i)=0.0D0
           gradx_scp(j,i)=0.0D0
@@ -356,6 +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
@@ -380,6 +385,23 @@ C
           gradx(j,i,icg)=0.0d0
           gscloc(j,i)=0.0d0
           gsclocx(j,i)=0.0d0
+          gliptranc(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
         enddo
       enddo
 C