AttributeError in _get_decomp_energies

[Joo-Chan Kim]

Hello,

Sorry to ask you so many questions..

When I finished the MM/GBSA calculation, I got the following error from the gmx_MMPBSA_ana.

 File "/mnt/amber20/miniconda/bin/gmx_MMPBSA", line 8, in <module>
    sys.exit(gmxmmpbsa())
  File "/mnt/amber20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 112, in gmxmmpbsa
    app.parse_output_files()
  File "/mnt/amber20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 1087, in parse_output_files
    self._get_decomp()
  File "/mnt/amber20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 1205, in _get_decomp
    self.calc_types.decomp_mutant[key]['complex'].parse_from_file(
  File "/mnt/amber20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 1189, in parse_from_file
    self._read()
  File "/mnt/amber20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 1231, in _read
    self._get_decomp_energies(output_file)
  File "/mnt/amber20/miniconda/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 1404, in _get_decomp_energies
    if line[:3] == self.allowed_tokens[-1] and resnum == list(self.resl.values())[-1].string == resnum2:
AttributeError: 'list' object has no attribute 'values'
Error occurred on rank 0.
Exiting. All files have been retained.

I have attached the log file.

Plz help!

[Mario Sergio Valdes]

I fixed it.  Please update from GitHub
python -m pip install git+https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA -U

[Mario Sergio Valdes]

I forgot. You do not need to recalculate, since the result files are already in the folder. To get the results simply run
gmx_MMPBSA --rewrite-output