This workflow is intended to run on the OSG Connect (https://osgconnect.net/) platform.
Start a workflow with the submit command and specify the directories with the rececptors and ligands. Example:
./submit sample-input/recs sample-input/ligs
Directory structure under those directories does not matter, but it is assumed that each receptors comes with a corresponding config file. For example, if you have a receptor named Test.pdbqt, a config file should be in the same directory and named confTest.txt, and with contents similar to:
receptor = Test.pdbqt
center_x = 24
center_y = 40
center_z = 26
size_x = 20
size_y = 20
size_z = 20
energy_range = 4
cpu = 1