Adam's lipid and dfa corrections

[unres.git] / source / wham / src-HCD / oligomer.F

diff --git a/source/wham/src-HCD/oligomer.F b/source/wham/src-HCD/oligomer.F
index c63ea47..44dddcf 100644 (file)
--- 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)