how to use constrains in PyRosetta?

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    • #1023

        Hi all,

        I know this has been asked in some ways before, but never conclusively answered (at least for me ;-):
        I do a design approach using the PackRotamersMover(). Now I want to have him use a constrain (e.g. AtomPair).
        They way I think it should work:
        1. tell the SF about the constrain: I tried “SF.set_weight(cst_weight, 2)” … that doesn´t work because he does not know “cst_weight” … so what is the correct description for the constraints in set.weights?
        2. somehow load my constraint file as an object that I add in step 3 …. I have no clue how to do that.
        3. add the constraints to the pose with: “pose.add_constraint(xyz)”
        4. use the packRotamersMover on my pose

        Or is there any documentation on constraints with pyrosetta?

        Thanks a lot

        , thanks a lot for your answer on the minimization… I will try the multiple pack-min-cycles

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