Does anyone know why am I getting an error message using HADDOCK web server?

It shows “Your HADDOCK run has encountered errors and was aborted”

Status: FAILED
There was an error in the simulated annealing stage of the docking.
How could I solve this problem?

Thank you in advance

Many possible reasons why it1 could fail.
Search for error messages in the output of it1 (there should be one provided on the webpage of your run - look for ERR in the file).

Hi, this is kind of message that appears in error file:

%PARRDR-ERROR: duplication of bond HC NC2
%PARRDR-ERROR: duplication of angle CH2P CH2E HA
%PARRDR-ERROR: duplication of bond HC NC2
%PARRDR-ERROR: duplication of bond OUF SUF
%PARRDR-ERROR: duplication of angle CH2P CH2E HA
%PARRDR-ERROR: duplication of angle OUF SUF OUF
%PARRDR-ERROR: duplication of nonbonded entry SUF
%PARRDR-ERROR: duplication of nonbonded entry OUF

XRDECODE-ERR: Illegal argument(s).:
evaluate ($resid2=encode(decode($resid1)+1))
%EVALUATE-ERR: EVALUATE assignment aborted.:
evaluate ($resid2=encode(decode($resid1)+1))
SHOW: sum over selected elements = 1.000000
( B VAL 111 N ) 2219.0

Are you running a local version of HADDOCK? Did you manually define the flexible regions?
If this is the case, there must be a typo in your run.cns

I am using the easy interface to the HADDOCK web server and I did not define the flexible regions.

Without more information on your system (what kind of molecules are you docking) we can’t do much… Also are you using the 2.2 version of the server?

I had problems with dimers first pdb ( contains multiple forms of the same residue), and second pdb 2 (Unable to generate topology for ligand MOH. PRODRG did not create the required output; pdb file contains multiple residues with number 5 in chain A), and I fixed this using PDB tools. I am using 2.2 version.

Send me via email your PDB - there is something fishy in your system
Did you read all the related other threads in

Do you really believe that, even doing our best, we can help you when zero information is provided …???

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