error while running the gmx_mmpbsa

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N Sridhara Devi

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Feb 13, 2023, 11:59:32 AM2/13/23
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I got an error while running the gmx_mmpbsa

File "/home/saiprasad/anaconda3/envs/gmxMMPBSA/bin/gmx_MMPBSA", line 8, in <module>
    sys.exit(gmxmmpbsa())
  File "/home/saiprasad/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/app.py", line 109, in gmxmmpbsa
    app.parse_output_files()
  File "/home/saiprasad/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/main.py", line 1053, in parse_output_files
    self.calc_types.normal[key]['complex'].parse_from_file(self.pre + basename[i] % 'complex',
  File "/home/saiprasad/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 108, in parse_from_file
    AmberOutput._read(self)
  File "/home/saiprasad/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 197, in _read
    self._get_energies(output_file)
  File "/home/saiprasad/anaconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/amber_outputs.py", line 610, in _get_energies
    self['BOND'][self.frame_idx] = float(words[2])
ValueError: could not convert string to float: '*************'
Exiting. All files have been retained.
kindly help me with this  

Mario Sergio Valdes

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Feb 13, 2023, 12:13:56 PM2/13/23
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