Generate true-interface restraints from a PDB file

This is a very specific type of restraint, that is used to restrain the interface of a protein-protein complex most commonly used to benchmark the efficiency of a docking workflow or protocol.

What this command does is to calculate the distance between the residues of two chains and if the distance is less than a given cutoff, the residues are considered to be in the interface.

Based on this, haddock-restraints fills in the active and passive fields and provides you with a .tbl file that can be used to restrain the interface of the protein-protein complex.

Usage

To run the ti subcommand, you just need to provide the path to the PDB file and the cutoff distance. For example:

haddock-restraints ti path/to/complex.pdb 5.0 > ti.tbl