VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue May 07 2024 - 13:26:58 CDT

Hello VMD Community:),

I wish to add an Implicit Solvation to my suggested CHARMM prerequisite
compatible ffTK ORCA Methods outlined below:

Geometry Optimization: ! MP2 6-31G* TightSCF opt

Water Interaction: ! HF 6-31G* TightSCF opt

Calc. Bonded: ! MP2 6-31G* TightSCF opt NumFreq

Only experts have been recommended to modify the above ffTK suggested
methods since the HF/6-31G(d) level of theory needs to be maintained
towards consistency with the CHARMM force field. After reading the ORCA
Manual Implicit Solvation Section I still find this modification towards
implicit solvation to be beyond the scope of my expertise for best results.
Accordingly if you have any suggestion towards modifying my above input
files towards ORCA execution to generate best solvent exposed calculations
that would yet still be CHARMM compatible to their above methods feel free
to make a suggestion(s) . (The ffTK literature and tutorial do not exhibit
this expertise.). Thanks if you know:).

Joel[image: 🚀]