Fold-X

Download statically linked binary

• go to http://foldx.embl.de/
• login
• select a file from the download section

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

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:

[BINARY]
comment= Fold_X http://foldx.embl.de

## binary
bin = ~/bin/FoldX_2_5_2

Test

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

foldx

Then test the Biskit/Fold-X interface:

cd biskit/Biskit
python Fold_X.py

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}