<div dir="auto">Thank you sir. I will check this.</div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 23, 2022, 1:51 AM Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="m_-8563111548381883717WordSection1"> Have a look at this <a href="https://en.wikipedia.org/wiki/Lennard-Jones_potential" target="_blank" rel="noreferrer">page</a> and check this CP2K <a href="https://www.cp2k.org/exercises:2018_uzh_acpc2:l-j_flu?s%5b%5d=lennard" target="_blank" rel="noreferrer">page</a> for instance. <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: "<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> on behalf of Upasana Nath <<a href="mailto:upa.riki@gmail.com" target="_blank" rel="noreferrer">upa.riki@gmail.com</a>> Reply to: "<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> Date: Wednesday, 22 June 2022 at 17:54 To: "<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> Subject: Re: [CP2K:17211] Epsilon and sigma values </div> <div> </div> <div> Sir, can you please send me some link where I can get o brief idea about these parameters. <div> </div> <div> In the files you mention, I found for H-H, O-O </div> <div> But how can I find for P-O, C-C, N-C. </div> </div> <div> <div> On Wed, Jun 22, 2022, 5:10 PM Krack Matthias (PSI) <<a href="mailto:matthias.krack@psi.ch" target="_blank" rel="noreferrer">matthias.krack@psi.ch</a>> wrote: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> Dear Upasana For the Lennard-Jones potential, you can find many test inputs in the folder cp2k/tests/Fist like this <a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-1-1/argon.inp" target="_blank" rel="noreferrer"> one</a>, in which the LJ parameters <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#SIGMA" target="_blank" rel="noreferrer"> SIGMA</a> and <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#EPSILON" target="_blank" rel="noreferrer"> EPSILON</a> are defined. HTH Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: "<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> on behalf of Upasana Nath <<a href="mailto:upa.riki@gmail.com" target="_blank" rel="noreferrer">upa.riki@gmail.com</a>> Reply to: "<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> Date: Wednesday, 22 June 2022 at 12:26 To: "<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>" <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> Subject: [CP2K:17202] Epsilon and sigma values </div> <div> </div> <div> <div> Dear all, </div> <div> I am new to CP2K. Can you please help how I can find the sigma and epsilon values for my MD calculation? and how can I define the forcefield or FIST takes care of all. </div> <div> </div> <div> </div> <div> Regards </div> <div> Upasana </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAGrYGCSH_278Gw0jA5jJG3hdbLMkkc2DzmwWp26_juiGzYNMyA%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank" rel="noreferrer"> https://groups.google.com/d/msgid/cp2k/CAGrYGCSH_278Gw0jA5jJG3hdbLMkkc2DzmwWp26_juiGzYNMyA%40mail.gmail.com</a>. </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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