Thanks Dan,
this indeed solves the issue!
On Donnerstag, 18. Juni 2020 13:55:15 CEST Daniel Roe wrote:
> Hi,
>
> If you run the pdb through cpptraj it should assign elements:
>
> cpptraj -p my.pdb -y my.pdb -x my.elements.pdb
>
> Hope this helps,
>
> -Dan
>
> On Thu, Jun 18, 2020 at 3:22 AM Benedikt Flöser
> <benedikt.floeser.cec.mpg.de>
> wrote:
> > Dear all,
> >
> > I am trying to use PDB files generated by tleap in ORCA and noticed that
> > ORCA
> > has a problem assigning the correct elements because it can't process the
> > third column containing this information correctly.
> >
> > My question now is: is there a reason why tleap does not print the element
> > identity in a column at the end of each line like it is done in PDB files
> > from
> > the databank? I realized ORCA is looking for this column and not being
> > able to
> > find it, uses the information in the third column which leads to erroneous
> > assignments.
> >
> > Best,
> > Benedikt
> >
> > --
> >
> > Dr. Benedikt M. Flöser
> > Max-Planck-Institut für chemische Energiekonversion
> > Stiftstraße 34-36
> > 45470 Mülheim a.d. Ruhr
> >
> >
> >
> >
> >
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>
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--
Dr. Benedikt M. Flöser
Max-Planck-Institut für chemische Energiekonversion
Stiftstraße 34-36
45470 Mülheim a.d. Ruhr
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Received on Thu Jun 18 2020 - 05:30:02 PDT
