running gmx_MMBSA_ana error

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justic...@gmail.com

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May 6, 2025, 1:59:30 AMMay 6
to gmx_MMPBSA
Good day Sir

I have installed gmx_mmpbsa version 1.6.4 and now i am trying to run gmx_MMPBSA_ana and its giving me this error

gmx_MMPBSA_ana -f FINAL_DECOMP_MMPBSA.dat
Traceback (most recent call last):
  File "/opt/anaconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA_ana", line 8, in <module>
    sys.exit(gmxmmpbsa_ana())
             ^^^^^^^^^^^^^^^
  File "/opt/anaconda3/envs/gmxMMPBSA/lib/python3.11/site-packages/GMXMMPBSA/app.py", line 140, in gmxmmpbsa_ana
    w = GMX_MMPBSA_ANA(ifiles)
        ^^^^^^^^^^^^^^^^^^^^^^
  File "/opt/anaconda3/envs/gmxMMPBSA/lib/python3.11/site-packages/GMXMMPBSA/analyzer/gui.py", line 193, in __init__
    self.gettting_data()
  File "/opt/anaconda3/envs/gmxMMPBSA/lib/python3.11/site-packages/GMXMMPBSA/analyzer/gui.py", line 947, in gettting_data
    self.init_dialog.get_files_info(self.ifiles)
  File "/opt/anaconda3/envs/gmxMMPBSA/lib/python3.11/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 463, in get_files_info
    witem = QTreeWidgetItem(['', '', 'normal', f'{temp_ki[0]}', '', '','', ''])
                                                  ~~~~~~~^^^
TypeError: 'NoneType' object is not subscriptable



below is my .dat ile
FINAL_DECOMP_MMPBSA.dat

mariosergi...@gmail.com

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May 10, 2025, 10:48:50 AMMay 10
to gmx_MMPBSA
Can you please tell me the steps you followed to reproduce the error?

Justice Mallen

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May 10, 2025, 11:53:28 AMMay 10
to mariosergi...@gmail.com, gmx_MMPBSA
gmx_MMPBSA_ana -f FINAL_DECOMP_MMPBSA.dat 



Kind Regards
Justice J Mallen


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mariosergi...@gmail.com

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May 10, 2025, 3:33:16 PMMay 10
to gmx_MMPBSA
FINAL_DECOMP_MMPBSA.dat is not a valid file for gmx_MMPBSA_ana
You can execute it as follows
gmx_MMPBSA_ana -f _GMXMMPBSA_info
or 
gmx_MMPBSA_ana -f . (path to calculation folder)
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