VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Wed Apr 24 2024 - 05:07:16 CDT

 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🚀