Hi everyone,
I want to relax a designed disulfide bond with FastRelax, but when I try to do it in Pyrosetta it seems like it gets no optimization at all. However, when I try FastRelax in rosetta scripts I get a good geometry. Could you please help me identify what I am missing in my Pyrosetta code?
Thank you!
## Pyrosetta
fast_relax = protocols.relax.FastRelax(scorefxn_in=scorefxn, standard_repeats=5)
movemapOptions = core.kinematics.MoveMap()
movemapOptions.set_chi(True); movemapOptions.set_bb(True); movemapOptions.set_jump(True)
fast_relax.set_movemap(movemapOptions)
fast_relax.set_task_factory(taskOper)
fast_relax.apply(pose)
pose.dump_pdb("test.pdb")
## Rosetta_script
<MOVERS>
<FastRelax name="relax" scorefxn="ref2015" task_operations="init,repackonly,norepack" repeats="5">
<MoveMap name="moveMap" bb="1" chi="1" jump="1"/>
</FastRelax>
</MOVERS>
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Post Situation:
Hi!
When you set the task_factory... what are the operations that you have set in the taskOper? You didn't include those in the pyrosetta example
Hi,
Thank you for your reply. Below are the task operations
Thank you again