After installing gdock simply:
$ cd examples/
$ gdock run.toml
All run-specific parameters are defined in the run.toml file and all the fields provided in the example are needed.
[main]
identifier = 'dev'
number_of_processors = 4
[restraints]
A = [69, 242, 259, 260, 292, 294, 295, 321, 323, 324]
B = [76, 71, 67, 39, 41, 42, 44, 69]
[molecules]
A = '1a2k_r_u.pdb'
B = '1a2k_l_u.pdb'
native = '1a2k_complex_bound.pdb'🐙