Dear Amber users
I am trying to perform a free energy simulation with the MMPBSA method.
However I am receiving the following message
Loading and checking parameter files for compatibility ... File
"/usr/local/chem/amber18/bin/MMPBSA.py.MPI", line 98, in <module>
app.loadcheck_prmtops () File
"/usr/local/chem/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py",
line 574, in loadcheck_prmtops FILES.receptor_prmtop, FILES.ligand_prmtop)
File
"/usr/local/chem/amber18/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py",
line 109, in __init__ self._validate () File
"/usr/local/chem/amber18/lib/python2.7/site-packages/MMPBSA_mods/parm_setup.py",
line 876, in _validate raise PrmtopError ('Complex natom! = receiver natom
+ ligand natom') PrmtopError: Complex natom! = Receiver natom + ligand
natom Error occured on rank 2. Exiting. All files have been retained.
My complex.prmtop and receptor.prmtop files were generated using the
ante-MMPBSA.py.
Could someone suggest me an idea to solve this problem? thankful
--
Prof Dr Renato Costa
Instituto Federal do Pará - IFPA
Grupo de Modelagem Molecular - UFPA
Tel.+55 91 985484622
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Received on Mon Jan 25 2021 - 18:00:02 PST
