Hi all,
I would like to know if the mover DockingProtocol allows the use of ensemble for running docking with RosettaScripts.
I have an ensemble for both protein partners and I have used the flags -ensemble1 and -ensemble2.
If I use the DockingProtocol mover (script file test1.xml attached) aparently it does not turn ON the ensemble flag and I get an unexplained error:
...
protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////
protocols.docking.DockingLowRes: /// Docking Low Res Protocol ///
protocols.docking.DockingLowRes: /// ///
protocols.docking.DockingLowRes: /// Centroid Inner Cycles: 50 ///
protocols.docking.DockingLowRes: /// Centroid Outer Cycles: 10 ///
protocols.docking.DockingLowRes: /// Scorefunction: ///
protocols.docking.DockingLowRes: ScoreFunction::show():
...
protocols.docking.DockingLowRes:
protocols.docking.DockingLowRes:
protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////
protocols.docking.DockingLowRes: /// Ensemble 1: off ///
protocols.docking.DockingLowRes: /// Ensemble 2: off ///
protocols.docking.DockingLowRes: ::::::::::::::::::Centroid Rigid Body Adaptive:::::::::::::::::::
Segmentation fault: 11
But if I switch to the Docking mover (script file test2.xml attached) the ensemble are turned ON but then I get another error :
...
protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////
protocols.docking.DockingLowRes: /// Docking Low Res Protocol ///
protocols.docking.DockingLowRes: /// ///
protocols.docking.DockingLowRes: /// Centroid Inner Cycles: 50 ///
protocols.docking.DockingLowRes: /// Centroid Outer Cycles: 10 ///
protocols.docking.DockingLowRes: /// Scorefunction: ///
...
protocols.docking.DockingLowRes:
protocols.docking.DockingLowRes:
protocols.docking.DockingLowRes: ////////////////////////////////////////////////////////////////////////////////
protocols.docking.DockingLowRes: /// Ensemble 1: on ///
protocols.docking.DockingLowRes: /// Ensemble 2: on ///
protocols.docking.DockingLowRes: ::::::::::::::::::Centroid Rigid Body Adaptive:::::::::::::::::::
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 8
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 8
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 3
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 5
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 3
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 6
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 4
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 10
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 3
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 7
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 6
...
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 10
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 1
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 8
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 10
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 9
protocols.docking.ConformerSwitchMover: Switching partner with conformer: 6
protocols.TrialMover: Acceptance rate: 0
protocols.docking.DockingProtocol: Scoretype: interchain_contact score: 12, cutoff: 9.99
protocols.docking.DockingProtocol: Scoretype: interchain_vdw score: 0, cutoff: 1
protocols.rosetta_scripts.ParsedProtocol: =======================BEGIN FILTER =======================
protocols.rosetta_scripts.ParsedProtocol: =======================END FILTER =======================
protocols.rosetta_scripts.ParsedProtocol: Mover Docking reports failure!
protocols.jd2.JobDistributor: [ WARNING ] complex.prepack_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 71 seconds
Error: [ ERROR ] Exception caught by rosetta_scripts application:1 jobs failed; check output for error messages
Error: [ ERROR ]
...
So my question is if it is possible to use ensemble with the DockingProtocol mover. I have used all prepacked structures and the same flag for both runs.
I'm attaching both xml files , the log files and the flags used.
Thanks in advance,
Danilo.
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Attaching test2.log and flags files.
Did you solve this? I'm wondering the same.