Scoring Centroid Structures

Member Site Forums Rosetta 3 Rosetta 3 – General Scoring Centroid Structures

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    • #598

        Hi, I was wondering how to score centroid structures in 3.0 using the weights that are used in the final score file outputted after an ab initio run? From what I can tell the weights that are outputted to the final score card are score3.wts, and therefore I have been using a command like this:

        ./score.linuxgccrelease -database ../../rosetta3_database/ -in:file:centroid_input -score:weights score3 -out:file:scorefile 2ptl/outputs/ -s 2ptl/outputs/S_00000001.pdb

        However, it does not seem to give me the energy terms for hs_pair, ss_pair rsigma, and sheet, which are clearly present in the final score card. I have tried with a few other centroid weights and seem to get the same problem. Is there a way to get all of these terms (vdw, cenpack, pair, env, cbeta, rg, hs_pair, ss_pair, rsigma, and sheet) calculated using a command to the scoring application that reflects the final score outputted by an ab initio run?

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