Scoring

<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>

Hi,

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?

Hello,

I am trying to calculate the per residue SAP scores of a protein structure using Rosetta scripts. The .xml script I am using is shown below.

<ROSETTASCRIPTS>

    <SCOREFXNS>

    </SCOREFXNS>

    <RESIDUE_SELECTORS>

    </RESIDUE_SELECTORS>

    <FILTERS>

    </FILTERS>

    <SIMPLE_METRICS>

        <PerResidueSapScoreMetric name="sapscore"/>

    </SIMPLE_METRICS>