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
systems.
....good luck....dac
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Received on Mon Jan 25 2021 - 19:30:03 PST
