I am trying to run a global docking search on two proteins on the university computing cluster sampling 100K structures.
docking_protocol.mpi.linuxgccrelease -database /home/aaj30/rosetta_src_2015.39.58186_bundle/main/database -s xyz.pdb -use_input_sc -ex1 -ex2aro -nstruct 100000 -randomize1 -randomize2 -dock_pert 5 10 -spin
I was wondering if it is possible to introduce a filter such that the docking algorithm samples all 100K structures but stores only the top 0.1% sorted by I_sc or total_score into the output. Alternatively, is it possible to give a cutoff value where poses below this cutoff are rejected.
Could this also be achieved using rosetta_scripts?