You are here

Unsolved

The problem hasn't been solved

density scoring

Category: 
Scoring

Hi,

I have some questions about setting for scoring and weights. That would be really helpful if someone could answer the questions.

1.

I looked into the folder>   Rosetta/main/database/scoring,  there are loads of score files.I'm wondering  How to choose the right one.

Should I just use one for all applications? For example, If I use Rosetta3.12, should I use  ref2015.wts for relax, loopmodel,etc?

Could someone please kindly explain to me what's the difference between these score files?

Post Situation: 

Error: Element 'RandomizeBBByRamaPrePro': This element is not expected.

Category: 
Design

Hi Everyone! Rosetta_scripts newby here.

I am modeling a loop with Rosetta scripts. I have managed to run mover 'SetTorsion' and get results as expected. However when I use  'RandomizeBBByRamaPrePro', I get the following error:

Error: Element 'RandomizeBBByRamaPrePro': This element is not expected.

Is perhaps this mover only on the dev version? I am using Rosetta3.9.

Thanks to all!

Best

Noelia

Post Situation: 

Strong bias in sampling observed in RosettaDock

Category: 
Docking

Dear Rosetta Community,

I am interested in flexible blind/global docking of a monomer to generate homo-dimers. For this I have used the RosettaDock application with -ensemble1 and -ensemble2 flags after passing the prepacked structure to -in file:s. I observe a strong bias in the output population of the docked dimers depending on what I pass in -in file:s. The docking commands are as follows:

Post Situation: 

what factors determine the lowest (best) LigInterfaceEnergy score?

Category: 
Docking
Scoring
Small Molecules

Hi everyone.

We are docking small molecule ligands into non-enzyme proteins to get an idea of ligand distribution/convergence within the binding pocket, using the LigInterfaceEnergy mover. While the results are promising, ligands with the lowest LigInterface energy are sometimes outliers within the ligand distribution. There is no native structure to compare to other than the input pose.

Post Situation: 

trRosetta modelling with a ligand

Category: 
PyRosetta

Hi all,

 

I am trying to modify the trRosetta scripts to run it with a ligand (heme; I added few distance constraints between the protein residues and atoms in the ligand).

I ran molfile2params with the -c flag and have both centroid and full atom params and pdb files of the ligand. I inserted the ligand to the pose and converted it to centroid mode for the initial folding calculations. When I add my ligand constraints prior to the minimization stage, after all the network constraints are read, I get the following error:

Post Situation: 

Global Docking with carbohydrates

Category: 
Docking

Hi everyone,

        I have some problems about protein and protein docking. I want to dock a peptide into protein using global docking. But there are some carbohydrates in my protein. After docking, the site of the protein bonds with carbohydrate and the carbohydrates bond each other have some error. And the score of the results are very high.

Generally, they should automatically dehydrogenate after docking. Did I miss some commands or how can I solve this problem?

I attach the output's image and following is my flag:

Post Situation: 

Compile C++ Rosetta to Pyrosetta ERROR

Category: 
Structure prediction

Dear all,
        I am trying to compile a c++ version of Rosetta into a python version in my ubuntu system(Ubuntu 5.4.0-6ubuntu1~16.04.12) recently, because I modified some c++ files in C++ Rosetta to add a fragment library which has fragments with a variable length (And it can compile successfully in c++ version of Rosetta).

Post Situation: 

Compile C++ Rosetta to Pyrosetta ERROR

Category: 
Structure prediction

Dear all,
        I am trying to compile a c++ version of Rosetta into a python version in my ubuntu system(Ubuntu 5.4.0-6ubuntu1~16.04.12) recently, because I modified some c++ files in C++ Rosetta to add a fragment library which has fragments with a variable length (And it can compile successfully in c++ version of Rosetta).

Post Situation: 

Pages