VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Sun Jun 11 2023 - 15:16:02 CDT

What doesn’t work for ORCA? I’m pretty sure we’ve used FFTK start-to-finish with ORCA.

Best,
JC

On Jun 10, 2023, at 6:11 AM, Joel Subach <mjsubach_at_alumni.ncsu.edu<mailto:mjsubach_at_alumni.ncsu.edu>> wrote:

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 🚀