On Mon, Nov 2, 2015 at 6:41 AM, Jason Swails <jason.swails.gmail.com> wrote:
> tleap does not print anything in the element field (ParmEd and cpptraj I
> think both *do* put something here, but I'm not positive about that).
FYI, cpptraj will print element information to PDB files. If no
element information is available it tries to determine the element
from atom name/mass. If the problem in fact is element info the fix
could be as simple as:
cpptraj -p input.pdb -y input.pdb -x output.pdb
-Dan
>
> Which means if the original PDB came from tleap, then the elements must
> have been added "by hand" after-the-fact.
>
> All the best,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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--
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Department of Medicinal Chemistry
University of Utah
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Received on Mon Nov 02 2015 - 08:00:04 PST
