[Columbus] Need help with curvein file

[Hans Lischka]

Hi Shambhavi,

Attached please find the curvein file. It has exactly the content given 
in the Columbus webpage. You can test it by using the input files given 
in the EXAMPLES directory for POTCURVE. Don't us the curvein file given 
there, but the one I sent you. In the file curve.out you will find the 
energy listed, which you can use for drawing a curve.

I also wanted to mention, if you have not too many data you can simply 
collect the energies manually in an Excel file, for example, and make 
the plot from there.

Best regards, Hans

On 2/29/2024 2:02 PM, Shambhavi Verma via Columbus wrote:
> I am trying to perform a potential energy calculation along one 
> internal coordinate using Columbus. I have generated the output 
> Displacements file and now I need to analyse my result using the 
> curve. pl script but for that I have to create the
> I am trying to perform a potential energy calculation along one 
> internal coordinate using Columbus. I have generated the output 
> Displacements file and now I need to analyse my result using the 
> curve.pl 
> <https://urldefense.com/v3/__http://curve.pl__;!!KGKeukY!3-ffCUX9cOmX90biU7pS1RGMpEshfe1AvcTPus5cHY945BV9lYySdv9D9W_9fj9CUd0JwchTdny7lrvxLwZehD6N$> 
> script but for that I have to create the input curvein file. I am not 
> able to create that file by following the documentation available.
> Can you help me with my problem by providing me with the necessary 
> documentation in order to create the input file.
>
> Thank you,
> Shambhavi
>
> _______________________________________________
> Columbus mailing list
> Columbus at lists.osc.edu
> https://lists.osu.edu/mailman/listinfo/columbus
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