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Scripts and/or strategies for saturation mutagenesis simulations?
Just wanted to confirm there is no semi-official script or protocol for DMS using Rosetta and ddg cartesian?
Seems like an easy enough thing to script using existing methods and protocols....but ideally, I would like a strategy that avoided generating 19 WT models per-site, per-iteration (since just one set would suffice for all DDGs).
That would same me a lot of comput time. For a 500aa protein with 10 iterations per DDG estimate, that would save me from building (18x500x10=90,000 superfulous models.
JD3 FastRelax over MPI - crashes on relax completion/before writing output
Bit of a complicated issue here so apologies in advance if it's not entirely clear - happy to provide clarification.
Global Docking with output analysis RMS
Hello, Rosetta team
I performed global docking for two proteins and got the output.sc file, there are different "RMS"s reported, Irms, Irms_leg, cen_rms, rms, and st_rmsd, what values are more useful for analysis? I wonder if term "rms" is calcualted based on what? since I started with two far away proteins for global docking, I wonder if this rms is calcualted based on the intinial structure?
I did not provide native structure for global docking.
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Error with SapScoreMetric (SimpleMetric sap_score not found in basic::datacache::DataMap)
Hello, I encountered an error while attempting to use the 'SapScoreMetric' in RosettaScript.
I encountered the following error, but when I exclude the 'SapScoreMetric' parts, it works well.
---------------------------------------------------------------
[ ERROR ]: An issue with your Rosetta run was detected
Please correct the following issue and retry:
SimpleMetric sap_score not found in basic::datacache::DataMap.
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JD3 w/ Silent file output crashing - Option filename not found
<Job nstruct="5">
<Input>
<PDB filename="pdb_basename.pdb" />
</Input>
<Output>
<SilentFile path="pdb_basename" filename="pdb_basename_relaxed.silent" />
</Output>
<SecondaryOutput>
<ScoreFile path="pdb_basename" filename="score_pdb_basename.sc" />
</SecondaryOutput>
<Options>
<parser__protocol value="path/to/RELAX_MONOMER_RS" />
</Options>
</Job>
Docking antibody to membrane protein
Hello, what are the general guidelines for docking, when one of the protieins is a transmembrane and its partner is supposed to dock to the extracellular part (e.g. antibody or ligand)?
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How do I compare the results of InterfaceAnalyzer using different trimers as input?
InterfaceAnalyzerMover with more than two chains
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different relaxed energy scores for one same protein structure
Hello everyone,
By chance, I tried several times relax module for one same protein structure.
I got all different relaxed energy socres.
Which score is representive for this protein structure?
And of two similar structures mutated by 1 or 2 different positions, which structure can have the better structure?
By what criteria did you think that?