VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu Apr 03 2014 - 22:15:04 CDT

Stuart,

The "Gaussian Log File" refers to the output file generated by the Gaussian software package used for quantum mechanical calculations, typically on small molecules. While ffTK can be used to generate the input required for specific Gaussian calculations, users are expected to have their own license, installation, and knowledge about how to run this software outside of ffTK/VMD. It may also be of note that Gaussian is likely not be the most appropriate method for geometry optimizing an entire protein, which is typically done using molecular mechanics methods.

Regards,
Christopher Mayne

On Apr 3, 2014, at 12:35 PM, Hay, Stuart wrote:

Hello,

I would like to optimize the geometry in my protein through the force field toolkit in VMD. However, to do so, I need a "Gaussian Log File", which I have had no luck in finding or obtaining. I understand what it is used for, but I do not know how to generate it.

Thanks