On Fri, Jun 15, 2018, Urszula Uciechowska wrote:
>
> I checked the sander complex file and mmpbsa complains about the atom
> mismatch, I do not really understand why there is an atom mismatch?
This means the number of atoms in the coordinate file does not match the
number of atoms in the corresponding prmtop file. Did you look at the
both the coordinate and prmtop files? Do they (perhaps) differ by one
atom?
Second thing to do: generate the complex prmtop and trajectory files "by
hand", not using any script. Compare what you get with the files that
are generated by the script. Can you spot any differences?
> FATAL: NATOM mismatch in coord and topology files
>
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Received on Fri Jun 15 2018 - 05:00:02 PDT
