VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Oct 24 2023 - 10:40:24 CDT

Hello Josh thank you so much for your kind update and link:)

My issue may be instead my original QM Data via ORCA, accordingly I will
repost this issue
and hopefully this will resolve the phase/periodicity issue, thanks again!

Best,
Joel 🚀

On Mon, Oct 23, 2023 at 2:51 PM Josh <vermaasj_at_msu.edu> wrote:

> VMD has a nice tutorial for this.
>
> https://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/forcefield-html/node6.html#SECTION00062000000000000000
> I particularly liked the table when I was learning this stuff to give me
> some ideas of the multiplicity and phase that should be dominant for a
> given dihedral based on where they were in the molecule.
>
> -Josh
>
> On 10/22/23 8:21 AM, Joel Subach wrote:
> > Hello VMD Community:),
> >
> > for the above topic is there a table somewhere i.e. CGenFF where I can
> > find the specific set of
> > periodicity and phase shift values for my specific molecule to be ffTK
> > Opt Torsions Tab Refined
> > towards updating my dihedral parameters within the refine section?
> >
> > Thanks if you know:)
> > Joel 🚀
>
> --
> Josh Vermaas
>
> vermaasj_at_msu.edu
> Assistant Professor, Plant Research Laboratory and Biochemistry and
> Molecular Biology
> Michigan State University
> vermaaslab.github.io
>
>