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#4063
bpierce
Participant

    > Hi
    > i need to use distance and angle restrain (and also a disulfide bond) in rosetta 2.3.
    > Is it possible? Where can i find the instructions to do it, i found something about distance restrain
    > but i’m not able to find the format of the constraint’s file.
    >
    > Thanks
    >
    > jacopo

    Constraints file:

    NMR_v3.0n
    CB-CB csts from ksync alignmentn
    measured in 1XYZ.pdbn
    641
    1 CB 25 CB 9.76 5.76 0.00
    1 CB 27 CB 11.84 7.84 0.00
    1 CB 76 CB 15.93 11.93 0.00
    1 CB 108 CB 11.79 7.79 0.00
    2 CB 24 CB 9.67 5.67 0.00
    2 CB 25 CB 9.49 5.49 0.00

    The spacing is important (I think) but I don’t know how to preserve my formatting on this wiki. So I give you this in the hopes it helps you:
    sprintf (” %6d %2s %6d %2s %10.2f %10.2f %10.2f”,
    ‘1’, ‘CB’, ’25’, ‘CB’, ‘9.76’, ‘5.76’, ‘0.00’)
    Also, the newlines in the header are being swallowed for some reason, when I look at the post so I’m marking them with ‘n’ where they should be.

    FOr disulf, use -find_disulf to let rosetta find the disulfides for you, or -fix_disulf disulf_file to set them yourself. See README.options_list in the documentation you downloaded to get the file format.

    Hope that helps.

    Vanita.