When does Rosetta switch from centroid to FA mode?

Member Site Forums Rosetta 3 Rosetta 3 – General When does Rosetta switch from centroid to FA mode?

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    • #2222
      Anonymous

        HI,

        I was wondering what criteria Rosetta uses to determine when it switches from centroid to full atom mode? Is it a set number of decoys, a target energy value, radius of gyration or something else?

        Thanks

        Mark

      • #11077
        Anonymous

          The control of the centroid/fullatom switch is protocol dependent. Each protocol has it’s own way of determining when to switch from centroid to full atom.

          Most of the time it’s based off of cycle number. There’s a certain number of moves or cycles that happen in centroid mode, and when those are complete it switches over to the fullatom portion of the run. Some protocols will add protocol-specific filtering criteria to determine when a centroid structure is “good enough” to move on to fullatom.

        • #11090
          Anonymous

            OK. Is that number configurable? Surely “good enough” depends on (or is effected by) the number of residues? Or is it a calculated value with residue number a factor? Also are any other factors used in determining this threshold?

            Thx for your help

            Mark

          • #11092
            Anonymous

              It depends on the protocol you’re using.

              Do you have a particular one in mind?

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