Hi Rosetta Team!
I am trying to use RosettaScripts to design side-chain conformations to a protein backbone.
Unfortunately, the output score.sc only shows total_score and with all zeros.
cat score.sc
SEQUENCE:
SCORE: total_score description
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0001
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0002
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0003
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0004
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0005
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0006
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0007
SCORE: 0.000 d1fnfa2_d3n1fc_design_2061_0008
But I want to have all the individual energy terms like:
SCORE: total_score score dslf_fa13 fa_atr fa_dun fa_elec fa_intra_rep fa_rep fa_sol hbond_bb_sc hbond_lr_bb hbond_sc hbond_sr_bb linear_chainbreak omega overlap_chainbreak p_aa_pp pro_close rama ref time yhh_planarity description
May I know if there is something wrong with my RosettaScripts and the flags file below?
cat repack.xml
<ROSETTASCRIPTS>
<SCOREFXNS>
<ScoreFunction name="ref15sfxn" weights="ref2015.wts" />
</SCOREFXNS>
<FILTERS>
</FILTERS>
<RESIDUE_SELECTORS>
</RESIDUE_SELECTORS>
<TASKOPERATIONS>
<ReadResfile name="r1" filename="resfile-NATAA.txt"/>
</TASKOPERATIONS>
<MOVERS>
<PackRotamersMover name="p1" scorefxn="ref15sfxn" task_operations="r1"/>
<MinMover name="min" scorefxn="ref15sfxn" chi="1" bb="1" type="dfpmin_armijo_nonmonotone" tolerance="0.01"/>
Runs full atom side-chain and backbone minimization
<ParsedProtocol name="repack_min">
<Add mover_name="p1"/>
<Add mover_name="min"/>
</ParsedProtocol>
<GenericMonteCarlo name="repack_min_MC" scorefxn_name="ref15sfxn" mover_name="repack_min" trials="100"/>
</MOVERS>
<PROTOCOLS>
Runs movers and filters in this order
<Add mover_name="repack_min_MC"/>
</PROTOCOLS>
</ROSETTASCRIPTS>
cat flags
-database /data/cltam/script/rosetta_src_2021.16.61629_bundle/main/database/
-s ./d1fnfa2_d3n1fc_design_2061.pdb
-ex1
-ex2
-extrachi_cutoff 5
-ignore_unrecognized_res
-run:constant_seed
-nstruct 100
-jd2:ntrials 10
-parser:protocol ./repack.xml
-out:path:all ./
Thank you!
Category:
Post Situation:
You can specify which scorefunction to use for the final scoring by putting a tag such as `<OUTPUT scorefxn="ref15sfxn" />` after the PROTOCOLS block
Works perfectly now! Thanks a lot! :)