<div dir="ltr"><div>Dear
Shamimul<font color="#888888">:<br></font>
</div><div>In 2011, I did receive an associate faculty post in Taiwan.</div><div>However since I rejected, am not a professor. <br></div><div>Since in April 2022 I filed a public antiwar to the top of Russian administration,</div><div>since then I exist on my private savings.<br></div><div></div><div>With best wishes.</div><div>Victor <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 19, 2023 at 5:28 PM shamimul Ahsan <<a href="mailto:shamimul1234@gmail.com">shamimul1234@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Thanks Prof Victor Volkov for your suggestion. I will follow your suggestion to solve my problem.</div><div><br></div><div>With Regards</div><div>Shamimul Ahsan<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 14, 2023 at 1:32:58 PM UTC+5:30 Victor Volkov wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hello, dear Ahsan.</div><div>I am not aware if CP2K has a devoted instrumentary.<br></div><div><br></div><div>For such a task,</div><div></div><div>I would prepare input files for geometries where distance between the two atoms is systematically varied</div><div>to compute potential energies for the geometries using single point<br></div><div>RUN_TYPE ENERGY.</div><div><br></div><div>After plotting the potential energies on distances, </div><div>if the suggested range of distances allows capturing the repel, the binding and the dissociation,</div><div>I think one would need to write a fitting program for the Lennard-Jones interaction to account sigma and epslon</div><div>in proper units.</div><div><br></div><div>Some time ago, I did this using Mathematica.</div><div></div><div>For point-like structural elements this works.</div><div>It becomes more "exciting" if you address interactions of larger systems.<br></div><div></div><div>Victor<br></div><div> <br></div><div> <br></div><div><br></div><div> <br></div><div><br></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 14, 2023 at 6:42 AM shamimul Ahsan <<a rel="nofollow">shamim...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear cp2k users,</div><div><br></div><div>As I am new to cp2k, I want to know is it possible to calculate lennard jones interaction parameter (sigma, epslon) for pair of atoms using ab initio calculation by cp2k. If possible please suggest me how to proceed.</div><div><br></div><div>With regards</div><div>Shamimul Ahsan<br></div><div><br></div>
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