VMD-L Mailing List

From: Daniel Fellner (dfel694_at_aucklanduni.ac.nz)
Date: Thu Aug 01 2024 - 20:48:58 CDT

Hi Joel,

Sometimes FFTK generates the Z-matrix with a slightly different format, so
it depends on the specific way your input files have it specified.

Usually it's the right-most value in the first row, but I'm not sure if
this is for donors or acceptors.

In any case, try changing any of the values that are approx. 90 degrees, to
their opposite (e.g. -90.1 to +89.9) and see what effect it has. You should
only need to change one of the values to cause it to flip.

*Daniel Fellner BSc(Hons)*
PhD Candidate | Research Assistant
School of Chemical Sciences
University of Auckland
Ph +64211605326

On Fri, 2 Aug 2024 at 05:08, Joel Subach <mjsubach_at_alumni.ncsu.edu> wrote:

> Hello Daniel, I hope you're well:).
>
> I had posted this first inquiry within the VMD Forum without success and
> had read your assistance to Emma via the next below link:
>
>
> *https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/34666.html
> <https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/34666.html>*
>
>
> *https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/32204.html
> <https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/32204.html>*
>
> If you could assist by being more specific towards my flip it would be
> very helpful.
>
> Thanks if you know:),
> Joel 🚀
>