Personal tools


Download and install Fold-X
  1. Download statically linked binary

  2. Copy the binary to a system-wide location, for example:

    sudo cp foldx_2.5.2.linux /usr/local/bin/foldx
    ## Make sure it is executable
    sudo chmod 755 /usr/local/bin/foldx
  3. Optional: Configure Biskit

    Nothing needs to be done if the binary is called foldx and exists in the path. If not, you need to create and adjust a local copy of exe_fold_X.dat:

    cp biskit/external/defaults/exe_fold_X.dat ~/.biskit/
    vi exe_fold_X.dat    ## or any other editor, preferably not Word...

    Adjust the parameter bin to point to your fold-X copy, for example, the beginning your file may look like this:

    comment= Fold_X
    ## binary
    bin = ~/bin/FoldX_2_5_2
  4. Test

    First test that you can start Fold-X itself (sometimes there are license-issues):


    Then test the Biskit/Fold-X interface:

    cd biskit/Biskit

    Should yield something like this (a dictionary with the different fold-x energy terms):

    Result:  {'el': -13.766400000000001, 'wtbr': -4.8059700000000003, 'p_cov': 0.0,
              'ene': -18.475000000000001, 'mc': 160.28800000000001, 'sloop': 0.0,
              'dip': 0.00177626, 'sol_p': 167.71100000000001, 'disu': 0.0,
              'tcl': 0.72696700000000003, 'cis': 0.0, 'sol_h': -134.613,
              'bb_hb': -87.362499999999997, 'sc_hb': -48.350000000000001,
              'vw': -116.67100000000001, 'sc': 58.089300000000001, 'el_kon': 0.0,
              'mloop': 0.0, 'vwcl': 0.27728599999999998, 'bbcl': 0.37019200000000002}

see PDBDope.addFoldx()
Custom configuration:
see biskit/external/defaults/exe_fold_X.dat