Thanks for your immediate reply.
It was a great favor for me again, and generally I can tackle this problem from your advice.
1) A little patch question was: in your original code, when calculating E3 energy, you wrote
`core::pose::Pose E3_RING(pose);
E3_RING.conformation().delete_residue_range_slow(E2_start, E3_RING.total_residue());
core::Real const E3_RING_score((*score_fxn)(E3_RING));`
So my little query is that whether E2_start is intentively designed for C-ter, and if I mean to apply it to N-ter, it would be required to substitute both ###_start for ###_stop in this portion and its upper (core::Size const E2_start(pose.conformation().chain_begin(E2_chain))
###_start for ###_stop.
(Surely, I have accommadated original one to my case, and they are just examples to illustrate my query)
2) another one is about the fragment file.
Would you mind telling me the fragment file used in your case was covering the total full-length, or narrowed to the `tail` part only?
I have checked related papers on fragment, but actually did not come to a clear conclusion. Is this difference quite important? My sense was it would cause little distinction on tiny local structure in few cases.
Thanks!