VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Wed Apr 24 2024 - 06:37:51 CDT

...and the ffTK default ORCA Base Set is: ! MP2 6-31G* TightSCF opt

On Wed, Apr 24, 2024 at 12:07 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> Hello VMD Forum,
>
> Towards the above topic, I have been executing the ffTK Tutorial suggested
> QM Base Set, however, upon reaching the QM generated Hessian Output the
> above base set has generated errors, accordingly I have instead executed an
> ORCA Forum suggested Base Set which is so far executing successfully.
>
> Would ffTK regardless suggest the ffTK Tutorial Base Set if functioning in
> lieu of other Base sets since the HF/6-31G(d) level of theory is to
> maintain the consistency with the CHARMM force field?
>
> Thanks if you know since if not to the above then I may go back and use
> the ORCA Tutorial to modify each Base Set accordingly.
>
> Best,
> Joel🚀
>