X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fgradient_p.F;h=a29f83a0965f408e04aef843e4de8f43cac5db3c;hb=98ab6f62b288476b57cf515d4d04ddafda983979;hp=8606ba4b27138475d82a4544c092b245d0ecb6c5;hpb=73ca05fce4b785367bd9600c24a7f026feff14bf;p=unres.git

diff --git a/source/unres/src_MD/gradient_p.F b/source/unres/src_MD/gradient_p.F
index 8606ba4..a29f83a 100644
--- a/source/unres/src_MD/gradient_p.F
+++ b/source/unres/src_MD/gradient_p.F
@@ -318,15 +318,15 @@ c If performing constraint dynamics, add the gradients of the constraint energy
         write (iout,*) i,(duscdiffx(j,i),j=1,3)
       enddo
 #endif
-c     if(usampl.and.totT.gt.eq_time) then
-      if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
+      if(usampl.and.totT.gt.eq_time) then
+c      if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
 c
 c     Setting suited bounds for HM restrs
 c
          do i=1,nct
            do j=1,3
-             gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
-             gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
+             gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)
+             gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)
            enddo
 #ifdef DEBUG
          write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
@@ -428,6 +428,12 @@ C
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo
+#ifndef DFA
+          gdfad(j,i)=0.0d0
+          gdfat(j,i)=0.0d0
+          gdfan(j,i)=0.0d0
+          gdfab(j,i)=0.0d0
+#endif
         enddo
       enddo
 c