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MinPackMover

Packs then minimizes a sidechain before calling MonteCarlo on the change. It can be modified with user supplied ScoreFunction or TaskOperation. It does not do backbone, ridged body minimization.

<MinPackMover name="&string" scorefxn="('score12' &string)" task_operations="(&string,&string,&string)" nonideal="(0 &bool)" cartesian="(0 &bool)" off_rotamer_pack="(0 &bool)"/>

It is reccomended to change the weights you are using to the score12minpack weights. These are the standard score12 weights with the reference energies refit for sequence recovery profile when using the MinPackMover. Without these weights you will see a lot of Tryptophan residues on the surface of a protein.

  • Tags:
  • scorefxn : scorefunction to use for packing and minimization, default is score12. It is reccomended to change this to score12minpack .
  • task_operations : comma-separated list of task operations. These must have been previously defined in the TaskOperations section. Default is to design all residues.
  • nonideal : open up the bond-angle- and bond-length DOFs to minimization
  • cartesian : use cartesian minimization
  • off_rotamer_pack : instead of using core::pack::min_pack, use core::pack::off_rotamer_pack
  • What is the input FoldTree, what is the output FoldTree.
    • The mover itself is not FoldTree sensitive, however the TaskOperations might be. This mover does not modify the fold tree.
    • Does it take and output a default FoldTree or does it need/output a modified fold tree.
  • Does it take a pose with a certain chemical or topological property?
    • Does not require a special type of Pose.
  • Does it change the length of the Pose?
    • No.
  • Does it change the ConstraintSet?
    • No.
  • When given some particular piece of data (mover? fragment set? scorefunction), does it keep a copy of it or a pointer to it?
    • It does not modify the ScoreFunction.

See Also