Hi! I am trying to run the antibody design protocol. But when I try to do H3 modeling using the abH3.flags downloaded from the Rosetta3.13 whose content shown below:
#how to run antibody mode -- these are the current best-practices
-antibody::remodel perturb_kic
-antibody::snugfit true
-antibody::refine refine_kic
-antibody::cter_insert false
-antibody::flank_residue_min true
-antibody::bad_nter false
-antibody::h3_filter false
-antibody::h3_filter_tolerance 5
-antibody:constrain_vlvh_qq
#more standard settings, for packages used by antibody_H3
-ex1
-ex2
-extrachi_cutoff 0
#these are standard settings for kic/ngk
-loops:legacy_kic false
-loops:kic_min_after_repack true
-loops:kic_omega_sampling
-loops:allow_omega_move true ### remove 'true' and loop::?
-kic_bump_overlap_factor 0.36
-loops:ramp_fa_rep
-loops:ramp_rama
-loops:refine_outer_cycles 5
#These enable the kink constraints. Increase the weight if you want tighter kink constraints.
-antibody:constrain_cter
-constraints:cst_weight 1.0
The first problem I met is: [FILE]: src/utility/options/OptionCollection.cc [LINE]: 1468 [START_MESSAGE]
Option matching -antibody:remodel not found in command line top-level context
Did you mean: -loops:remodel
-remodel
[END_MESSAGE] [END_CRASH_REPORT]
After I deleted "-antibody::remodel", another error occurred:
[FILE]: src/utility/options/OptionCollection.cc [LINE]: 1468 [START_MESSAGE] Option matching -antibody:refine not found in command line top-level context
Did you mean: -RBSegmentRelax:rb_file
-SSrbrelax:rb_file
-antibody:refine_h3
-loops:refine
-packing:resfile
-smhybrid:fa_refine
-smhybrid:refine
[END_MESSAGE] [END_CRASH_REPORT]
I changed "-antibody :: refine" to "-antibody::refine_h3" as it shows in the ROSETTA_CRASH.log and rerun again, but the third problem came out: Error: Illegal value for boolean option -antibody:refine_h3 specified: refine_kic
This is my command line:
nohup /home/gaon/biosoftware/rosetta313/main/source/bin/antibody_H3.hdf5.linuxgccrelease @abH3.flags -antibody:auto_generate_kink_constraint -antibody:all_atom_mode_kink_constraint -out:file:scorefile H3_modeling_scores.fasc -multiple_processes_writing_to_one_directory -out:path:pdb H3_modeling > h3_modeling-0.log 2>&1
I used rosetta version 3.13 and I used antibody_H3.hdf5.linuxgccrelease. I would appreciate if anyone could tell me how to fix those errors and what should I changed to continue the protocol. Thank you!
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-antibody:refine and -antibody:refine_h3 are different options.
The protocol changed a bit, and now, like the -antibody:remodel flag, the -antibody:refine is no longer necessary -- simply delete it from your command line.
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