ANTE-MMPBSA.py and MMPBSA.py stop working after gmx_MMPBSA intallation

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Martiniano

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Oct 1, 2023, 10:40:11 PM10/1/23
to gmx_MMPBSA
Hi,
I have successfully intalled gmx_MMPBSA, however, I am getting the following errors when running ante-MMPBSA.py and MMPBSA.py from amber22 installation. These programs worked good before gmx_MMPBSA installation. I request  you to please help me to resolve this issue.


 for ante-MMPBSA.py here are details of the issue:

Error: Creating complex topology failed!
b''
b'Traceback (most recent call last):\n  File "/home/martini/Documentos/amber22/bin/parmed", line 33, in <module>\n    sys.exit(load_entry_point(\'ParmEd==3.4.1\', \'console_scripts\', \'parmed\')())\n  File "/home/martini/Documentos/amber22/bin/parmed", line 22, in importlib_load_entry_point\n    for entry_point in distribution(dist_name).entry_points\n  File "/home/martini/Documentos/amber22/miniconda/lib/python3.9/importlib/metadata.py", line 542, in distribution\n    return Distribution.from_name(distribution_name)\n  File "/home/martini/Documentos/amber22/miniconda/lib/python3.9/importlib/metadata.py", line 196, in from_name\n    raise PackageNotFoundError(name)\nimportlib.metadata.PackageNotFoundError: ParmEd'

for MMPBSA.py here are details of the issue:

from parmed.amber.mdin import Mdin
ModuleNotFoundError: No module named 'parmed'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/home/martini/Documentos/amber22/bin/MMPBSA.py", line 45, in <module>
    raise ImportError('Could not import Amber Python modules. Please make sure '
ImportError: Could not import Amber Python modules.




Mario Sergio Valdes

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Oct 4, 2023, 11:42:29 AM10/4/23
to gmx_MMPBSA
Please, show the amber.conda list or amber.python -m pip list output
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