VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Fri Feb 16 2024 - 07:50:37 CST

Moreover I had additionally tried to instead load the geomopt output.out
file in lieu of the .gbw file, since the error is
indicating/exhibiting that the `output´ file was not recognized, however,
ORCA then generated the below error:
[file orca_main/maingopt.cpp, line 1229]: ORCA finished with an error in
the energy calculation
meaning the input output.out file generated successfully the .inp file
which then errored via ORCA the above.
Maybe the above error is something else aside from this geomopt output.out
file being used in lieu of the gbw file.
If the above error is known feel free to reply further and thanks again:)

On Wed, Feb 14, 2024 at 12:40 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> ...or maybe convert to to a different ending i.e. replace .gbw with
> something else?
> <https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=11036&p=45600*top__;Iw!!DZ3fjg!4W1u5PuS6Z6jYQBtF8Pv0BZ8xGIXbWHnikzBhfqAIVjkNe-ShKXcTq4EKr2B95YfrnE7gPIrLt0UWaCqhG9mnzpo-g$ >
>
>
> On Tue, Feb 13, 2024 at 3:15 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Hello VMD Community towards the above-topic, I had input all the
>> appropriate files, however,
>> received an Action halted on error! My ORCA generated .gbw QM Output file
>> was not recognized (please see screenshot attached). I had successfully
>> worked through the Opt. Geometry generating the .gbw file.
>>
>> Maybe I would need to rename this gbw file? Thanks if you know:)
>>
>> Best,
>> Joel 🚀
>>
>