VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Wed Dec 13 2023 - 03:46:25 CST

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
>