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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Received on Thu Jun 18 2020 - 05:00:02 PDT
