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Problems with parametrisation

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Problems with parametrisation
#1

Hello, everyone!

I'm trying to create parameters for my REL amino acid, following instructions from https://www.rosettacommons.org/demos/latest/public/design_with_ncaa/README

However, when I run the python script, I get the following error:

nikolaev_d@queen:/home/l_dvoretckaia/rosetta_bin_linux_2015.31.58019_bundle/PARAMETRISATION$ python molfile_to_params.py --clobber --polymer --no-pdb --name RETIN -k retilys.kin retilys.mol
Traceback (most recent call last):
  File "molfile_to_params.py", line 21, in <module>
    from rosetta_py.io.mdl_molfile import *
ImportError: No module named rosetta_py.io.mdl_molfile


How can I fix it?

Thank you in advance,

Dmitrii

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Fri, 2016-05-27 04:51
DmitriiN

The molfile_to_params.py script relies on other files that are in the same directory as it. (Specifically, the rosetta_py directory.) If you copy the molfile_to_params.py script to a new location, you need to copy those files as well.

Alternatively, you can add the path to that directory to your PYTHONPATH environment variable. 

Tue, 2016-07-12 08:43
rmoretti