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