Hi Justin,
If you send me your Gaussian output file and error messages from Paramfit,
I can investigate more.
It's very possible the format of the output has changed over the years in a
way that breaks the parser.
The fastest solution is to extract the energies yourself using grep or
similar, as described in the tutorial:
http://ambermd.org/tutorials/advanced/tutorial23/paramfit_2.html#Conduct_quantum_calculations
Hope this helps,
Robin
On Tue, Aug 3, 2021 at 9:49 AM Swisher, Justin S <
Swisher122.live.missouristate.edu> wrote:
> Hi, everyone
>
> So, I'm trying to determine what's going on with an error message I'm
> receiving when using Paramfit.
>
> I'm receiving a fatal error in read_gaussian_Forces FUNCTION where it is
> failing to open my file. I'm using a gaussian output file and while looking
> up the tutorials it says that Paramfit should be able to withdraw the
> information directly from a Gaussian file, so I'm wondering why it won't
> open my log file. I'm attaching the run file that I built with the Paramfit
> help command. I have a suspicion that it is due to the naming convention of
> my QM in the run file, but no matter what I try to rename the QM file the
> error just changes the file name that it can't seem to open.
>
> Any insight is always greatly appreciated.
>
> Thank you!
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Received on Wed Aug 04 2021 - 16:00:03 PDT
