X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-HCD%2Foligomer.F;h=44dddcf40342723a350b3ceafb9de9cc5bf658de;hb=f9783c27de185ff3e1d6e874a37a1a8c4d3c93a3;hp=c63ea4704c059ef6f81a685b49e9e156783c9bf8;hpb=3d04f1babd4ae90f9a0b8f256a2ce0a2c5751f33;p=unres.git

diff --git a/source/wham/src-HCD/oligomer.F b/source/wham/src-HCD/oligomer.F
index c63ea47..44dddcf 100644
--- a/source/wham/src-HCD/oligomer.F
+++ b/source/wham/src-HCD/oligomer.F
@@ -40,7 +40,8 @@ c          print *,i,c(:,i)
         sumodl_min=1.0d10
         do i=0,3**nchain-1
           ii=i
-          do ichain=1,nchain
+          lshift(1)=0
+          do ichain=2,nchain
             lshift(ichain)=mod(ii,3)-1
             ii=ii/3
           enddo
@@ -133,6 +134,7 @@ c coordinate system
       enddo
 #endif
       do ichain=1,nchain
+c        write (iout,*) "shift_coord",shift_coord(:,ichain)
         do i=chain_border1(1,ichain),chain_border1(2,ichain)
           do j=1,3
             c(j,i)=c(j,i)+shift_coord(j,ichain)