Error when overwriting new interactions

[i2nico]

Hello,

I followed the instructions within the section "How-to" and tried to change some interaction parameters, however, I received an AttributeError. In particular, this one:
AttributeError: Can't get attribute 'Hydrophobic' on <module 'main' (built-in)>

As far as I understood this problem is related to: Multiprocessing example giving AttributeError

Indeed, if I create a module file and import the modified interaction classes it works. Another workaround which worked for me is to limit the amount of processes:

fp.run(universe.trajectory, lig, prot, n_jobs=1)

Edit: Might be possible that this error message is not visible in Jupyter Notebooks. In my case the error message was printed to the console.

Best wishes

[cbouy]

Hi @i2nico and thanks for reporting the issue and sharing a workaround!

Unfortunately I don't think there's an easy fix for this, apart from using a different multiprocessing library.
In the future I have plans to make customizing interactions a bit easier (through a YAML file or a dictionary), so I might try to implement this feature in such a way that it solves the issue you've described. But I can't give any timeline or guarantee for now.

Best,
Cédric