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
things.
....dac
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Received on Mon Dec 09 2019 - 05:30:02 PST
