pdb map (md and qm structure not overlapping)

[Sanyam]

Dear everyone,

 I am getting the problem in pdb mapping. My MD and QM structures are not overlapping, causing very high energy values in XQMULTIPOLE calculations.

ctp_parallel -o options.xml -f state.sql -e xqmultipole -j run -t 16 -s 0

The energies of the output which I am getting very high correspond to this output.

The basic reason according to me is the dihedral angle  (4_3_1_24) which I have tried to fix with scanning also but still the same problem.

So, anybody please help me out of it.