VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Wed Dec 13 2023 - 04:30:37 CST

..via comparing the Pymol label --> atom name --> to the
corresponding .inp and .out file visual
(disregard index, rank and ID from PDB)

On Wed, Dec 13, 2023 at 10:46 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> Hi and upon inspection these .inp and .out files would have to be
> renumbered as the original .pdb file;
> they are not numbered so they would then probably have to be
> physically renumbered each which
> would be too time consuming, instead I am using the .pdb via Pymol to
> compare, thanks:)
>
> On Sun, Dec 10, 2023 at 9:20 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Hello VMD Community I hope you're doing well:).
>>
>> Towards the above topic I had created many .inp input files and .out
>> output files
>> via ORCA, however, can not label the atom indices via the standard below
>> conduit:
>>
>> Graphics --> Representation --> Create Rep --> index C21
>>
>> within VMD subsequent to loading the QM Input and QM Output Files into
>> VMD.
>>
>> Is this because the .inp and .out files loaded via ffTK are unable to be
>> atom index
>> numbered via the above standard conduit?
>>
>> See attached screenshot exhibiting ffTK, the Graphical Representation and
>> the
>> VMD Visual Display where C21 was unable to be indexed within the VMD
>> visual.
>> Similarly the .out files could not be indexed (not exhibited in
>> screenshot).
>>
>> Thanks if you know:),
>> Joel
>>
>