[AMBER] PrmtopError: Complex natom != receptor natom + ligand natom

From: Renato Araujo <renatoacufpa.gmail.com>
Date: Mon, 25 Jan 2021 22:49:58 -0300

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
line 574, in loadcheck_prmtops FILES.receptor_prmtop, FILES.ligand_prmtop)
line 109, in __init__ self._validate () File
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

Could someone suggest me an idea to solve this problem? thankful

Prof Dr Renato Costa
Instituto Federal do ParĂ¡ - IFPA
Grupo de Modelagem Molecular - UFPA
Tel.+55  91 985484622
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Received on Mon Jan 25 2021 - 18:00:02 PST
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