# I cannot reproduce a calculation from HAddock2.2 in Haddock 2.4 **URL:** \ **Category:** HADDOCK\ **Created:** [May 20, 2024, 11:19am UTC](https://ask.bioexcel.eu/t/i-cannot-reproduce-a-calculation-from-haddock2-2-in-haddock-2-4/5021 "2024-05-20T11:19:55Z")\ **Posts on this page:** 4\ **Page:** 1
**Author:** ![PedroJS](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/pedrojs/32/983_2.png) [@PedroJS](https://ask.bioexcel.eu/u/PedroJS)\ **Post date:** [May 20, 2024, 11:19am UTC](https://ask.bioexcel.eu/t/i-cannot-reproduce-a-calculation-from-haddock2-2-in-haddock-2-4/5021/1 "2024-05-20T11:19:55Z")
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](https://drive.google.com/file/d/1tR2Y_k1k2LQRMlSV1YVXSQ2snH6oeSO4/view?usp=drive_link) The JSON file generated now by the HADDOCK server is [job\_params (1).json - Google Drive](https://drive.google.com/file/d/1txUjpNS_5ZELfD5yLNNjIteY_4ArL68W/view?usp=drive_link) 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? ---
**Author:** ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)\ **Post date:** [May 20, 2024, 11:57am UTC](https://ask.bioexcel.eu/t/i-cannot-reproduce-a-calculation-from-haddock2-2-in-haddock-2-4/5021/2 "2024-05-20T11:57:39Z")
First of all probably a good idea to switch to using the 2.4 version of the server. Second, most likely there is an error in your restraints definition and no atoms are selected. Check carefully your restraints, residue numbers, segIDs, …. ---
**Author:** ![PedroJS](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/pedrojs/32/983_2.png) [@PedroJS](https://ask.bioexcel.eu/u/PedroJS)\ **Post date:** [May 20, 2024, 12:36pm UTC](https://ask.bioexcel.eu/t/i-cannot-reproduce-a-calculation-from-haddock2-2-in-haddock-2-4/5021/3 "2024-05-20T12:36:31Z")
The issue is that I used the exact same restraint file too ☹ Every attempt to run it yielded monomers tens of angstrom apart. that’ s why I thought I might have stumbled into a rare kind of bug. ---
**Author:** ![amjjbonvin](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/amjjbonvin/32/23_2.png) [@amjjbonvin](https://ask.bioexcel.eu/u/amjjbonvin)\ **Post date:** [May 20, 2024, 1:45pm UTC](https://ask.bioexcel.eu/t/i-cannot-reproduce-a-calculation-from-haddock2-2-in-haddock-2-4/5021/4 "2024-05-20T13:45:44Z")
No bug - simply wrong restraints - or defined to non-existing residue numbers / atom names / chain IDs