On Sat, Jul 27, 2013 at 6:19 PM, Ryan Pavlovicz <pavlovicz.7.osu.edu> wrote:
> I just checked, and the serial version has the same issue:
>
> calculating ligand contribution...
> File "/usr/local/amber/amber12/bin/MMPBSA.py", line 100, in <module>
> app.write_final_outputs()
> File "/usr/local/amber/amber12/bin/MMPBSA_mods/main.py", line 643, in
> write_final_outputs
> self.normal_system, self.mutant_system, self.mut_str, self.pre)
> File "/usr/local/amber/amber12/bin/MMPBSA_mods/output_file.py", line 779,
> in write_decomp_binding_output
> for token in gb_com.allowed_tokens:
> UnboundLocalError: local variable 'gb_com' referenced before assignment
> Exiting. All files have been retained.
>
Ugh. It was a simple fix. If you go to line 779 of output_file.py
($AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA_mods/output_file.py) and change
"gb_com.allowed_tokens" to "pb_com.allowed_tokens", does it fix your
problem?
If so, I will issue the new bugfix.
Thanks!
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Jul 28 2013 - 06:30:02 PDT
