I am running ligandDocking application thru rosetta_scripts app. On the documentation "Rosetta Ligand Docking with Flexible XML Protocols", there is a paragraph addressing how to analyse the result.
The example can be downloaded from "http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0020161" in the supplement info.
I did exactly what it says on the example folder provided in the documentation but there is error relating to the residue type:
ERROR: Attempting to add a residue type with name 'CP1' but this name is already taken.
Please check your residue parameter files.
ERROR:: Exit from: src/core/chemical/ResidueTypeSet.cc line: 389
application called MPI_Abort(MPI_COMM_WORLD, 911) - process 0
The command I gave was:
rosetta_scripts.linuxgccrelease -database $ROSETTA_DATABASE @flags -parser:protocol extract.xml -in:file:atom_tree_diff atom_tree_diff -in:file:extra_res_fa inputs/7cpa.params
Have I missed out anything?
I could be simply outputting the results into score.sc and pdb files, but if I want to output like 10000 models that would be a pain. Please help~