Discrepancy in Demo Results on Web Server

[jyeoman]

Dear All,

I just performed an e2a-hpr docking run on the easy interface of the HADDOCK2.2 web server using the demo web form with pre-loaded parameters in the ‘Tutorials’ section:

http://haddock.science.uu.nl/services/HADDOCK2.2/haddockserver-demo.html

and got the following results:

However, the results were significantly different from those available to view directly in the ‘Server Example’ section:

http://haddock.science.uu.nl/services/HADDOCK2.2/Files/E2A-HPR/index.html

I thought the input data and docking parameters would have been the same in the two cases so was expecting the output to be identical. Perhaps I have done something wrong?! Any suggestions on what might have happened would be great.

Best wishes,

Justin

[amjjbonvin]

Hi Justin

There are three things that explain the differences:

1. The main difference comes from the clustering method, with the current default using fraction of native contacts (FCC) while the example was run with RMSD clustering. FCC gives a more fine grained clustering

2. Running on different hardware will also cause some differences. You run might have gone to the grid.

3. Such computations are chaotic in nature. So small differences can be expected (also linked to 2)

I rerun the demo on our own cluster, both with FCC and RMSD clustering. Here are the corresponding plots.
s

FCC clustering:

RMSD clustering:

[jyeoman]

Thank you very much for the explanation!