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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
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<p>Hi Shambhavi,</p>
<p>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.</p>
<p>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.</p>
<p>Best regards, Hans<br>
</p>
<div class="moz-cite-prefix">On 2/29/2024 2:02 PM, Shambhavi Verma
via Columbus wrote:<br>
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<blockquote type="cite"
cite="mid:CAAtUngNEMG+edeO1SmmePCanRQABm6pb2VGakq-XU4B74+HuTA@mail.gmail.com">
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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
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<div dir="ltr">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 <a
href="https://urldefense.com/v3/__http://curve.pl__;!!KGKeukY!3-ffCUX9cOmX90biU7pS1RGMpEshfe1AvcTPus5cHY945BV9lYySdv9D9W_9fj9CUd0JwchTdny7lrvxLwZehD6N$"
moz-do-not-send="true">curve.pl</a> 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.
<div>Can you help me with my problem by providing me with the
necessary documentation in order to create the input file.</div>
<div><br>
</div>
<div>Thank you,</div>
<div>Shambhavi</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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<a class="moz-txt-link-abbreviated" href="mailto:Columbus@lists.osc.edu">Columbus@lists.osc.edu</a>
<a class="moz-txt-link-freetext" href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a></pre>
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