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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
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
lshift(ichain)=mod(ii,3)-1
ii=ii/3
enddo
@@
-133,6
+134,7
@@
c coordinate system
enddo
#endif
do ichain=1,nchain
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)
do i=chain_border1(1,ichain),chain_border1(2,ichain)
do j=1,3
c(j,i)=c(j,i)+shift_coord(j,ichain)