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

From: David A Case <>
Date: Mon, 25 Jan 2021 22:17:14 -0500

On Mon, Jan 25, 2021, Renato Araujo wrote:
>I am trying to perform a free energy simulation with the MMPBSA method.
>Complex natom! = Receiver natom + ligand natom

You need to check your three prmtop files: the number of atoms is the first
number at the top of these files. Try to figure out why the number of atoms
in the complex doesn't equal the sum of the other two. You may need to make
these prtmop files "by hand", i.e. run tleap yourself for each of the three

....good luck....dac

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Received on Mon Jan 25 2021 - 19:30:03 PST
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