Hi,
I am using AlaScan.xml to do alanine scanning for my antibody antigen complex, but when I run the script, there was error said “protocols.rosetta_scripts.ParsedProtocol: Mover Docking reports failure!”
Following is my script:
<ROSETTASCRIPTS>
<SCOREFXNS>
<ScoreFunction name="interface" weights="interface"/>
</SCOREFXNS>
<FILTERS>
<AlaScan name="scan" partner1="1" partner2="1" scorefxn="interface" interface_distance_cutoff="10.0" repeats="5"/>
<Ddg name="ddg" confidence="0"/>
<Sasa name="sasa" confidence="0"/>
</FILTERS>
<MOVERS>
<Docking name="dock" fullatom="1" local_refine="1" score_high="soft_rep"/>
</MOVERS>
<APPLY_TO_POSE>
</APPLY_TO_POSE>
<PROTOCOLS>
<Add mover_name="dock" filter_name="scan"/>
<Add filter_name="ddg"/>
<Add filter_name="sasa"/>
</PROTOCOLS>
<OUTPUT scorefxn="interface"/>
</ROSETTASCRIPTS>
The error:
protocols.docking.DockingProtocol.metrics: unbound energy: -441.166
protocols.docking.DockingProtocol.metrics: bound energy: -489.671
protocols.docking.DockingProtocol.metrics: interaction energy: -48.5055
protocols.docking.DockingProtocol.metrics: rb_jump: 1
protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER scan=======================
protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER scan=======================
protocols.rosetta_scripts.ParsedProtocol: Mover Docking reports failure!
protocols.jd2.JobDistributor: [ WARNING ] LTJv206H_0001_0001 reported failure 1 times and will no longer retry (permanent failure)
protocols.jd2.JobDistributor: no more batches to process...
protocols.jd2.JobDistributor: 1 jobs considered, 1 jobs attempted in 24 seconds
---------------------------------------------------------------
[ ERROR ]: Error(s) were encountered when running jobs.
1 jobs failed;
Check the output further up for additional error messages.
---------------------------------------------------------------
Can someone help me correct the script?
Thanks in advance.