VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Sun Jun 25 2023 - 06:20:01 CDT

..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 🚀
>>
>>
>>