I'm guessing you are asked to specify 3 prmtop files, {complex,
receptor, ligand}, and that they do not specify the appropriate sets of
atoms. E.g. is your complex solvated?
Bill
On 2/20/17 4:11 AM, Tiffani Rovira wrote:
> PrmtopError: Complex natom != receptor natom + ligand natom
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Received on Mon Feb 20 2017 - 05:00:02 PST
