Hi!
Last Feb 13th, I simulated a dimer using HADDOCK2.2. Last week, I tried to run a new calculation with different restraints, but the results I received was pretty strange: both monomers were 150 angstrom from each other, and no restraint was obeyed. I then tried to repeat the computation using the original restraints, and the same happened. I never got HADDOCK to reproduce the original homodimer, and all cluster I received had the monomers very far apart from each other. I believe I am doing something wrong, but I cannot figure out what.
The *json file I used last February can be downloaded from job_params.json - Google Drive
The JSON file generated now by the HADDOCK server is job_params (1).json - Google Drive
The only reelvant differences between rounds is that in Feb I did assign two active residues + restraints, and last week I only assigned restraints, But I thought that assigning active residues was not mandatory if obligatory restraints were described. Can you please help me solve this conundrum?