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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Dear Upasana<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">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">
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">
SIGMA</a> and <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#EPSILON">
EPSILON</a> are defined.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Upasana Nath <upa.riki@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Wednesday, 22 June 2022 at 12:26<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17202] Epsilon and sigma values<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear all,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Regards<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Upasana<o:p></o:p></p>
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