VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Sat Jun 10 2023 - 05:11:26 CDT

Hello,
I need to optimize a few Dihedral Angles within a ligand exhibiting penalty
scores via a CGenFF generated .str file. (I hold the .pdb, .mol2 and
fix.mol2 files exhibiting the atomic coordinates in space.)

(Within ffTK there is an ORCA QM Dihedral Fitting tab, however, only the
Gaussian instead functions which I do not have access to i.e. the VMD forum
instructed me to code the ORCA optimization outside of ffTK hence my
problem.)

Towards generating files to incorporate back into ffTK via ORCA, is ORCA
able to generate the correct necessary files i.e. .log files etc.?

Thanks if you can help:)
Joel 🚀