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Hello there, Now I'm trying to optimize the protein sequence at binding interface for increased affinity to its target. A complex structure was previously solved by X-ray crystallography (PDB 3rh8). To make their affinity higher, I would like to design the protein sequence at both sides. Meiler Lab provides a step-by-step tutorial at his website (http://www.meilerlab.org/index.php/rosetta-tutorials). According to his tutorial, I tried, but I found something like error.

Hi guys,

I recently downloaded and compiled Rosetta with MPI capabilities to take advantage of the 32 core processor we have on our workstation. Compilation went well, and I can call protocols - but they all seem to hang.

To help narrow things down, I am working out of the DeNovo Structure Prediction tutorial demo directory - I can call the protocol and it seems to start running as normal:

Hello, I am trying the score app in the tutorials and meet an fatal error.

I work on CentOS 7 and my rosetta version is rosetta_src_2019.40.60963_bundle.

At first, I just used the command given by the instruction, it is:

score.mpi.linuxgccrelease -in:file:s input_files/1qys.pdb -in:file:native input_files/from_rcsb/1qys.pdb -ignore_waters

however, it stoped after a few seconds and the last lines of log is:

Using the Rosetta docking tutorial XML script as a reference, see below, how can the number of output pose files be changed? It seems there is a default of 50 files set somewhere but unfortunately I cannot find where to overwrite it and can't seem to find any references to it online. I suspect there is a trivial answer to this and I'm just missing the obvious.