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Docking

Does both centroid and full-atom docking

<Docking name="&string" score_low="(score_docking_low &string)" score_high="(score12 &string)" fullatom="(0 &bool)" local_refine="(0 &bool)" jumps="(1 &Integer vector)" optimize_fold_tree="(1 &bool)" conserve_foldtree="(0 &bool)" design="(0 &bool)" ignore_default_docking_task="(0 &bool)" task_operations="('' comma-separated list)"/>
  • score_low is the scorefxn to be used for centroid-level docking
  • score_high is the scorefxn to be used for full atom docking
  • fullatom: if true, do full atom docking
  • local_refine: if true, skip centroid. Note that fullatom=0 and local_refine=1 together will result in NO DOCKING!
  • jumps is a comma-separated list of jump numbers over which to carry out rb motions
  • optimize_fold_tree: should DockingProtocol make the fold tree for this pose? This should be turned to 0 only if AtomTree is used
  • conserve_foldtree: should DockingProtocol reset the fold tree to the input one after it is done
  • design: Enable interface design for all chains downstream of the rb_jump
  • ignore_default_docking_task: allows you to ignore the default docking task and only use the ones defined in your task_operations section

See Also