VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Feb 20 2024 - 05:55:28 CST

Hi VMD Community it seems that ORCA generation therefore requires the .out
file regardless of the .chk similarity
i.e. the previous error was maxcore related, Best, Joel 🚀

On Fri, Feb 16, 2024 at 2:50 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> 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!5Ehtk7n2pgNpwijrT7_FJcizoqgBAPKh9fbGg1PIKR3uSpxCOxrCtjCBhQROMHs77BZXNXKN9fInDepwDsbga2UT8w$ >
>>
>>
>> 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 🚀
>>>
>>