Hello all – brand new to using pyrosetta so apologies if I’m missing something obvious.
I’m currently in the process of trying to translate the code from the point mutation scan tutorial to my system (https://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/06.08-Point-Mutation-Scan.ipynb)
The system I’m working with has a total of five chains, with the first group being chains ABC and the second group being chains DE. For some reason, during the unbinding process these groups aren’t being maintained. The code at current is formatted as:
def unbind(pose, partners):
STEP_SIZE = 100
JUMP = 2
setup_foldtree(pose,partners,Vector1([1]))
trans_mover = rigid.RigidBodyTransMover(pose,JUMP)
trans_mover.step_size(STEP_SIZE)
trans_mover.apply(pose)
unbind(relaxPose, “ABC_DE”)
Depending on how I order the groups, either only chain D will translate from the complex (leaving a 100 angstrom disulfide to chain E..) or AB and DE will translate, leaving chain C hanging out in space. I’ve also tried running the script after editing the pdb to have chains D and E be one single chain, and I’m still running into the same issue. I’ve also tinkered around with Vector1 and had the same result as well. I’ve noticed that setup_foldtree adds a jumping edge between chains B and E, so I’m assuming during the jump it treats ABDE as a singular group. Has anyone run into a similar issue, or have any suggestions on how to fix this particular one?
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