VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Thu Dec 14 2023 - 06:19:45 CST

..and after rerunning the ORCA resulting output.out
again both the .inp and .out files are coupled together
to the proper C20 acting as an H-bond acceptor regardless
of the water oxygen acting as a donor on a different atom.

On Mon, Dec 11, 2023 at 2:31 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> Hello VMD Community I hope you're doing well:).
>
> Towards the above topic, my .inp input file and .out output file
> via ORCA is exhibiting my interaction Acceptor atoms as Donors
> in lieu of the designated Acceptors i.e. they are donating Hydrogen
> atom bond instead of accepting these bonds.
>
> See attached screenshot exhibiting ffTK, the Graphical Representation and
> the
> VMD Visual Display where C20 is being exhibited as a Donor at both
> water interaction
> sites labeled Water, moreover the .inp and .out files are donating
> Hydrogen Bonds
> from completely different atoms.
>
> Is this occurring due to pockets and or precipitation of a best
> interaction site regardless?
> I ran this two times without generating proper results.
>
> Thanks if you know:),
> Joel 🚀
>