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How does Rosetta select atom pairs for Lennard Jones Potential calculations?

Category: 
Scoring

Hi,

I am a new user for Rosetta and I am now trying to figure out how exactly PyRosetta is making the atom pair selection for scoring function calculations in general. For example, when we calculate pair-potential we will not include those bonded atom pairs and we also do not consider those who are two chemical bonds away. I wonder what is the selection rule for Rosetta? And where I could find the source code in the Rosetta folder?

 

Many thanks.

 

Post Situation: 

JD2 MPI

Category: 
Structure prediction

Hello

Guys, I'm working with ab initio, homology modeling and docking. I realized running abinitio and modeling by homology the MPI automatically chooses how it will be run the job. The problem is that the abinitio is running easy, but the homology modeling running on the server is so slow as running on my pc simple laboratory by analyzing the output files realized that the homology modeling is used this Procolo (protocols.jd2. MPIFileBufJobDistributor), and abinitio (protocols.jobdist.JobDistributors) which is efficient in my view.

Post Situation: 

RASREC full_run vs. test_run

Category: 
Compilation

Dear Rosetta users, 

I'm using RASREC CS-Rosetta 3.5 to pridect the structure of a membrane protein. So far I've added the following files to the setup_run: CS file (NMR data), FASTA and Fragment files. I've tried to add the Span and Lips files in the setup_run, but I didn't know the commands for these types of files; I've tried -span <spanfile>  (and ) -lips <lipsfile>, but they weren't excepted this way! So what I did is add them manually to the flags_denovo file. 

Post Situation: 

ROSIE antibody modeling- discontinuity in backbone

Category: 
Structure prediction

Hi, 

I submitted a job to the ROSIE antibody queue, which ran successfully, but all the result files now have a discontinuity in the backbone 2 residues before the start of CDR L2. No residues are missing. I ran it again without the H3 modeling, and the discontinuity isn't there, so it's something during the high resolution modeling that is causing a problem. Is there anything I can do to prevent this from happening? Should I use the light chain structure from the grafted model as correct, and use the heavy chains from the more rigorous protocol?

Post Situation: 

RuntimeError: unidentifiable C++ exception in both linux and window.

Category: 
Compilation

When I use

pose = pose_from_pdb("1YY8.clean.pdb")

it results in an error:

RuntimeError Traceback (most recent call last)
<ipython-input-9-755d9c16f3f1> in <module>()
----> 1 pose = pose_from_pdb("1YY8.clean.pdb")

RuntimeError: unidentifiable C++ exception in both linux and window.

I need help in this regard...........................................

Post Situation: 

unidentifiable C++ exception in both linux and window.

Category: 
Compilation

When I use

pose = pose_from_pdb("1YY8.clean.pdb")

it results in an error:

RuntimeError Traceback (most recent call last)
<ipython-input-9-755d9c16f3f1> in <module>()
----> 1 pose = pose_from_pdb("1YY8.clean.pdb")

RuntimeError: unidentifiable C++ exception in both linux and window.

I need help in this regard...........................................

Post Situation: 

RosettaCM Biological Assembly

Category: 
Structure prediction

Hi everyone,

Guys, I'm using rosettaCM, the problem is that I use a structure that is partially formed in the PDB (the rosettaCM queries the PDB to create the files) when it makes this query takes into account only part of the structure, does anyone know tell me what I change the setup_rosettaCM.py so that it takes into account the biology unit (Biological Assembly).

 

thaks

Post Situation: 

what does initialize_rigid_body_dofs do?

Category: 
Docking

I am doing SymDock using Rosetta 3.5. I wonder what the option really does:

-symmetry:initialize_rigid_body_dofs - Initialize the rigid body configuration according to the symmetry definition file.

I actually ran SymDock using diff. option combinations. When initialize_rigid_body_dofs is set, the assemblies look very different, otherwise more homogeneous. So I concluded that the option does initialization.

Post Situation: 

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