[AMBER] Problem with mmpbsa

From: Tiffani Rovira <tiffanirovira.gmail.com>
Date: Mon, 20 Feb 2017 13:11:04 +0100

Hi users,

I have the following problem with the mmpbsa calculation:

Loading and checking parameter files for compatibility...
  File "/opt/amber16/bin/MMPBSA.py", line 98, in <module>
  File "/opt/amber16/lib/python2.7/site-packages/MMPBSA_mods/main.py", line
572, in loadcheck_prmtops
    FILES.receptor_prmtop, FILES.ligand_prmtop)
"/opt/amber16/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py", line
109, in __init__
"/opt/amber16/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py", line
876, in _validate
    raise PrmtopError('Complex natom != receptor natom + ligand natom')
PrmtopError: Complex natom != receptor natom + ligand natom
Exiting. All files have been retained.

I already have tried to solve it but I couldn't.

How can deal with this problem?


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Received on Mon Feb 20 2017 - 04:30:02 PST
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