Hi, I'm trying to prepack a complex for ensemble docking with this command:
$ROSETTA3/bin/docking_prepack_protocol.linuxgccrelease -nstruct 1 \
-ensemble1 rec_ensemble.txt \
-ensemble2 tar_ensemble.txt \
-partners IX_AY \
-in:file:extra_res_fa RL.fa.params -in:file:extra_res_fa TL.fa.params \
-in:file:extra_res_cen RL.cen.params -in:file:extra_res_cen TL.cen.params
But I keep getting this error related to ensemble 1:
protocols.moves.DockingEnsemble: ensemble summary: start_res_ 1 end_res_ 145 conf_size_ 144 ensemble_size_ 100
ERROR: Assertion `(end_res_ - start_res_ + 1) == conf_size_` failed.
ERROR:: Exit from: src/protocols/docking/DockingEnsemble.cc line: 97
I checked the pdb structures from the ensemble list, they always have 144 residues (143 aa + 1 bound ligand), so I don't know where en_res_ 145 comes from. The file complex_1.pdb has one structure representative from each of the 2 ensembles. Parameter files at the end correspond to the bound ligands on each protein. I tried to run the same command without the ensemble options and it run fine. Then I checked that the number of residues and chain names are consistent throughout all the files.
Any suggestions on what could be wrong?