VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Feb 20 2024 - 06:15:00 CST

ORCA output.out = Gaussian .log file

On Sun, Jun 25, 2023 at 1:20 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> ...and the output.out files when used as a .log file in the subsequent
> execution in ffTK did not function.
>
> On Thu, Jun 22, 2023 at 2:44 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> ...(And I compared my output.out file content to the given example .log
>> file and they did not match.)
>>
>> On Wed, Jun 21, 2023 at 4:10 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
>> wrote:
>>
>>> Hello towards the above topic,
>>>
>>> In lieu of Gaussian I will input 4 .inp files into ORCA to generate
>>> subsequent
>>> files (.log files via Gaussian) to be input into the ffTK Opt Torsions
>>> Tab.
>>>
>>> As mentioned I am using ORCA instead of Gaussian and instead generated
>>> an output.out file and several other files (see screenshot attached and
>>> output.out file). Which from the list of files
>>> generated via ORCA from the screenshot would be analogous to the .log
>>> file that I would then use as an input into the ffTK Opt Torsions Tab? I
>>> am guessing it will be the output.out file, please let me know if the
>>> output.out file is analogous to the Gaussian output .log file via
>>> inspection if this would be the correct file to input into Opt Torsions and
>>> if not which file from the screenshot would you suggest?
>>>
>>> Thanks:)
>>> Joel 🚀
>>>
>>>
>>>