Scoring.inp format for scoring interaction between multiple chains

HADDOCK
1

Hi, couldn’t find a reference on this subject, so I decided to ask over here.

I’m currently scoring the interaction between 2 chains (which are in the same PDB file) and my input .inp starts as this:

evaluate($data.ncomponents=2)
evaluate($Toppar.prot_segid_1="A")
evaluate($Toppar.prot_segid_2="B")

How would this change if I wanted to score the interaction between 2 complexes fo 2 chains each, say, chains A-B against chains C-D, without checking the interactions between A/B nor C/D, respectively. I’m interested in just 1 number.

Thanks for any help.

2

The only way to do it currently is to define AB as a single chain without residue number overlap and the same for CD.

I.e. you need to change your input PDB file

3

oh, ok, got it. Thanks.