X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fgradient_p.F;fp=source%2Funres%2Fsrc-HCD-5D%2Fgradient_p.F;h=67275ed61b439f3c53578cdbf8f461684456cfa0;hb=f9783c27de185ff3e1d6e874a37a1a8c4d3c93a3;hp=adafa5374ce70d65a22d596e39d6c0c57c0ded7e;hpb=3d04f1babd4ae90f9a0b8f256a2ce0a2c5751f33;p=unres.git

diff --git a/source/unres/src-HCD-5D/gradient_p.F b/source/unres/src-HCD-5D/gradient_p.F
index adafa53..67275ed 100644
--- a/source/unres/src-HCD-5D/gradient_p.F
+++ b/source/unres/src-HCD-5D/gradient_p.F
@@ -278,17 +278,20 @@ 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)
         enddo
 #ifdef DEBUG
-        if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
+        if (i.eq.0) then
+        write (iout,'(i5,2(3f10.5,5x),4f10.5)') i,(gcart(j,i),j=1,3),
+     &    (gxcart(j,i),j=1,3)
+        else if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
         write (iout,'(i5,2(3f10.5,5x),4f10.5)') i,(gcart(j,i),j=1,3),
      &    (gxcart(j,i),j=1,3),gloc(i,icg),gloc(i+nphi,icg),
      &    gloc(ialph(i,1),icg),gloc(ialph(i,1)+nside,icg)
-        else
+        else 
         write (iout,'(i5,2(3f10.5,5x),4f10.5)') i,(gcart(j,i),j=1,3),
      &    (gxcart(j,i),j=1,3),gloc(i,icg),gloc(i+nphi,icg)
         endif