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Re: [modeller_usage] scoring of the full loop-models



On 4/16/19 4:28 AM, malkeet singh Bahia wrote:
In the loop refinement process, is the DOPE score reported only for the refined region or full protein model?
Neither. It is the score for the refined region interacting with the 
entire model. DOPE is a pairwise atomistic score, so it is evaluated for 
all nearby pairs of atoms where at least one atom is in the refined region.
If only for the refined region, is there any 'python code',  which could be clubbed with loop refinement script to report the DOPE scores of the complete protein models as well?
This shouldn't be necessary, since DOPE scores are only reliable for 
ranking, and since the non-refined parts of the system don't move, the 
contributions to the score from the non-refined-non-refined atom pairs 
should be constant, so the rankings won't change. But sure, you can call 
assess_dope directly on whatever selection you like:
https://salilab.org/modeller/9.21/manual/node258.html

If you want to tie this in to loopmodel automatically, you can write a little function to do it and assign that function to loop_assess_methods in the usual fashion. See modlib/modeller/automodel/assess.py for the existing (very simple) functions.
	Ben Webb, Modeller Caretaker
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