Side chain sampling

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    • #513
      agulsevin
      Participant

        Hi,
        I need to use rosetta for proteins for side-chain sampling keeping the backbone fixed.
        I tried using the fixed-backbone-design module by specifying the residues with the fixed backbone, but the method does the side-chain sampling using some preferred discrete rotamers.
        Is there some way I can do the thorough sampling of side chains using MC optimizations (which could be more compute intensive) and not using the discrete rotamers?
        Thanks,
        Pooja

      • #4072
        fabio
        Participant

          you may want to try using the mcmin_trials option.

          Additionally you can expand the rotamer set using the -ex options

          for example

          -ex1 7

          adds rotamers with chi1 angles sampled in six quarter standard deviation steps

          see the README for a little more description.

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