On Tue, Apr 24, 2018, Núbia Prates wrote:
>
> I am trying to run an alanine scanning calculation on the binding free
> energy of protein-protein complexes.
>
> PrmtopError: Complex natom != receptor natom + ligand natom*
>
> I verified the prmtop file of the complex, and it have the same atom
> numbers as the sum between receptor.prmtop and ligand.prmtop atoms.
Do you have the same problem without asking for alanine scanning? Is
the above the entire error message? You may have to modify whatever
scripts you are using to print the three natom numbers it is complaining
about, which may help in tracing down the problem.
....dac
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Received on Tue Apr 24 2018 - 18:30:04 PDT
