I often have a disruptive mutation, say a selection winner has leucine to a proline, where design, backrub and even Remodel (with finding neighbours) give a pose with an empirically discordant poor score. Doing a Relax fixes things, but relax is dangerous as it is may find a better minimum for an unrelated loop (say as a helix).
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I have been running the ProteinInterfaceMS mover with rosettascripts. It runs successfully, though one single design seems to take about 5 days to complete. This is on one cpu. I was wondering if ProteinInterfaceMS mover is capable of making use of MPI? If so how does it split the calculations?
I am new to Rosetta Software, and currently trying to run pmut_scan_parallel https://www.rosettacommons.org/docs/latest/application_documentation/design/pmut-scan-parallel#mutant-list-file-format
I can run this program and get output like:
Dear Rosetta Team,
I am trying to run enzyme design protocol on protein model with 2 Iron ions, 2 Ions, 1 molecule and 1 water molecule (!). Problem is it is getting core dump/segmentation fault each time I run it. After various code recompilations and printing the error I came came to know the error is at "EnzdesBaseProtocol::enzdes_pack(" in EnzdesBaseProtocol.cc.
I am following the protocol
to predict the ddG of a monomer after a point mutation. I am using Rosetta 3.10.
The output file, mutfile.ddg, looks like this:
COMPLEX: Round1: WT ...
COMPLEX: Round2: WT ...
COMPLEX: Round1: MUT_1ALA ...
Instead of COMPLEX, I was expecting to see lines beginning with
I am getting a lot of warnings like this:
core.pose.util: [ WARNING ] Unable to find atom_tree atom for this Rosetta branch connection angle: residue 53 BRANCH 1
core.pose.util: [ WARNING ] Unable to find atom_tree atom for this Rosetta branch connection angle: residue 92 BRANCH 1
core.optimization.Minimizer: [ WARNING ] LBFGS MAX CYCLES 200 EXCEEDED, BUT FUNC NOT CONVERGED!
This is using the following relax command:
I want to use Rosetta backrub for peptide design. by I faced an error that I think it caused to incompatible .py and .sh files and Rosetta 3.9 2018 version. I searched a lot on Rosetta website to find out any example of .py and .sh file that they need for running Rosetta Backrub. my error was ERROR: unable to open MM atom type set file:/home/nanobio/amin/rosetta_database/chemical/mm_atom_type_sets/fa_standard/mm_atom_properties.txt ERRoR: Exit from: src/core/chemical/MMAtomTypeSet.cc line 64".
Our lab is planning to design a web server, and we would like to incorporate one of the binaries and the corresponding Rosetta database in our pipeline.
We would like to incorporate Rosetta's supercharge binary (https://www.rosettacommons.org/docs/latest/application_documentation/design/supercharge) along with the corresponding common database in our web server as a component of our web server pipeline.
I am trying to design the interface of a peptide docked on a protein. For that, I have written a design XML considering only peptide residues to be designed. I use a docking tree mover that should define 1 jump in the sequence, but when I run the script I always get the same error:
[ ERROR ] UtilityExitException
ERROR: Cannot compute center of mass of zero residues!