Reply To: How to input constraints?

[Anonymous]

So far as I can tell the primary docking protocol does not read constraints internally. (All I did was search the word “constraint” in the docking code.) The documentation’s description of constraints (add from cmdline, etc) is basically all that needs to be done to cause the docking protocols to respect constraints. Look for where the ScoreFunction is initialized in the docking application (either in the application itself or in src/protocols/docking and add constraints from there.

Another option is to use the DockDesign parser – it will respect command line constraints and can do regular docking.

I think abinitio does take constraints.