X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgradient_p.F;h=d0709d2682616a8264f561ccb5eba2a92135b3e7;hb=82175e15828d8aa5385d50d1a140bc736afc90c3;hp=acd4472aa154aa01e7921e4898f3c137341145f7;hpb=a8d848a53132a158ba39f3aa1cb20cb382d18f84;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..d0709d2 100644
--- a/source/unres/src_MD-M/gradient_p.F
+++ b/source/unres/src_MD-M/gradient_p.F
@@ -271,6 +271,13 @@ c
       time00=MPI_Wtime()
 #endif
       icg=1
+#ifdef DEBUG
+      write (iout,*) "Before sum_gradient"
+      do i=1,nres-1
+        write (iout,*) i," gradc  ",(gradc(j,i,icg),j=1,3)
+        write (iout,*) i," gradx  ",(gradx(j,i,icg),j=1,3)
+      enddo
+#endif
       call sum_gradient
 #ifdef TIMING
 #endif
@@ -365,6 +372,8 @@ C
           gel_loc_long(j,i)=0.0d0
 	  ghpbc(j,i)=0.0D0
 	  ghpbx(j,i)=0.0D0
+	  gsaxsc(j,i)=0.0D0
+	  gsaxsx(j,i)=0.0D0
           gcorr3_turn(j,i)=0.0d0
           gcorr4_turn(j,i)=0.0d0
           gradcorr(j,i)=0.0d0
@@ -389,6 +398,17 @@ C
           enddo
         enddo
       enddo
+c
+c Initialize the gradients of local restraints
+c
+      do i=1,nres
+        dutheta(i)=0.0d0
+        dugamma(i)=0.0d0
+        do j=1,3
+          duscdiff(j,i)=0.0d0
+          duscdiffx(j,i)=0.0d0
+        enddo
+      enddo
 C
 C Initialize the gradient of local energy terms.
 C