Energy and RG in the new rosetta3.4 ( like and )

Member Site Forums Rosetta 3 Rosetta 3 – General Energy and RG in the new rosetta3.4 ( like and )

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    • #1235


        I have a huge database of PDB files and I need to calculate their RG along with their energy(any relevant scoring).
        Earlier version of Rosetta had and type of files which did this kind of job.

        Is there something similar for Rosetta3.4 ?
        Please advise

      • #6964

          Generally speaking, one activates alternate scoring methods by setting their scorefunction weights to a nonzero number. The simplest way to add a term for scoring to copy the scorefunction you want (database/scoring/weights/), add the term you want with a nonzero weight, and then pass the new weights file to -score:weights. This should work with score_jd2 but I’ve never tried. The scorefunction term name for radius of gyration is “rg”, so “rg=1.0” will turn it on with a weight of 1.

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