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single chain correction of dihedral homology restraints phi(i+3)
[unres.git]
/
source
/
cluster
/
wham
/
src
/
energy_p_new.F
diff --git
a/source/cluster/wham/src/energy_p_new.F
b/source/cluster/wham/src/energy_p_new.F
index
3b1c095
..
7ee0e64
100644
(file)
--- a/
source/cluster/wham/src/energy_p_new.F
+++ b/
source/cluster/wham/src/energy_p_new.F
@@
-3312,7
+3312,7
@@
c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
do i=idihconstr_start_homo,idihconstr_end_homo
kat2=0.0d0
c betai=beta(i,i+1,i+2,i+3)
- betai = phi(i+3)
+ betai = phi(i)
c write (iout,*) "betai =",betai
do k=1,constr_homology
dih_diff(k)=pinorm(dih(k,i)-betai)