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

From: David Case <>
Date: Mon, 9 Dec 2019 13:28:18 +0000

On Mon, Dec 09, 2019, venkat wrote:

>Complex natom != receptor natom + ligand natom**".

>complex.prmtop (5,669 atoms)
>receptor.prmtop (5,643 atoms)
>ligand.prmtop (26 atoms)

You may need to double/triple check that the file names you are giving
to the mm-pbsa script match those listed above. (E.g. the complex and
receptor seem to be called "c13" and "r13", but the ligand is called
"l3"--is that last a typo?) The number of atoms is the first number
in the prmtop file, so you can use the "head" command as well to check


AMBER mailing list
Received on Mon Dec 09 2019 - 05:30:02 PST
Custom Search