You are here

FlexPepDock bug? Constraints do not appear in total_score?

1 post / 0 new
FlexPepDock bug? Constraints do not appear in total_score?
#1

Hi, looking for some help,

It appears that constraints do not contribute to the final score output when running the FlexPepDock ab initio protocol.

I am getting docking samples that should yield score penalties >1000 under the provided distance constraints (AtomPair FLAT_HARMONIC). However, the scorefile reports numbers consistent with the score absent of penalties (approx -550, for a protein length 300 and peptide length 5).

I provide the constraints file with the flag -constraints:cst_file

Does anyone have experience with this? How have you set up constraints in your FlexPepDock runs, and can you confirm the constraints impacted the score?

Thank you!

Nathan

Category: 
Post Situation: 
Mon, 2021-07-26 14:29
nrollins