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Ensemble Docking with RosettaDock 4.0 Protocol

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Ensemble Docking with RosettaDock 4.0 Protocol
#1

Greetings,

I'm trying to perform an Ensemble Docking using RosettaDock 4.0 as the protocol. The structures were relaxed, and ensembles generated for both proteins. Once the runs start using the MPI version:

$ mpirun -np 24 --hostfile $PBS_NODEFILE docking_protocol.mpi.linuxgccrelease -in:file:s ../input/4udt_AB_prepack.pdb -in:file:native ../input/4udt_xtal.pdb -unboundrot ../input/4UDT_AB_renum_noHET.pdb -nstruct 5000 -ensemble1 ensemble/4udt_A_ensemblelist -ensemble2 ensemble/4udt_B_ensemblelist -partners A_B @dock_ensemble_flags

 

I get the following output in ROSETTA_CRASH.log:

 

[FILE]: src/core/scoring/etable/count_pair/CountPairFactory.cc

[LINE]: 220

[START_MESSAGE]

[ ERROR ] UtilityExitException

ERROR: Assertion `res2.is_bonded(res1)` failed.

[END_MESSAGE]

[END_CRASH_REPORT]

 

However, the simulation still runs and I still get outputs... I don't know if my docked structures will suffer from this error, or if mt results are still reliable. Can someone help me to turn around this issue? 

AttachmentSize
Rosetta_crash.txt3.89 KB
dock_flags.txt466 bytes
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Post Situation: 
Wed, 2022-07-27 07:00
mb0261

In order to solve this problem, what I did was to:

  1. Relax input structures separetly with minimum outputs just to remove initial clashes.
  2. Using pymol, I created a complex (as specifiend in tutorials), and separate the complex and each chain separetly.
  3. With the pdbs of each chain separately I generated the ensembles.
Mon, 2022-09-26 07:50
mb0261