I have one more query regarding the energy provided in MD. Can we provide some additional energy to the system, while doing MD? <br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 23 June 2022 at 07:40:07 UTC+5:30 Upasana Nath wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="auto">Thank you sir. I will check this.</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 23, 2022, 1:51 AM Krack Matthias (PSI) <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> wrote:<br></div></div><div class="gmail_quote"><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> <p class="MsoNormal"><span lang="EN-US">Have a look at this <a href="https://en.wikipedia.org/wiki/Lennard-Jones_potential" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://en.wikipedia.org/wiki/Lennard-Jones_potential&source=gmail&ust=1656036627507000&usg=AOvVaw3PGxk0Pvqx6Ui_jAhGmYPm">page</a> and check this CP2K </span><span lang="DE-CH"><a href="https://www.cp2k.org/exercises:2018_uzh_acpc2:l-j_flu?s%5b%5d=lennard" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://www.cp2k.org/exercises:2018_uzh_acpc2:l-j_flu?s%255b%255d%3Dlennard&source=gmail&ust=1656036627507000&usg=AOvVaw1cSDrWQYG9X16b4dNmNgXJ"><span lang="EN-US">page</span></a></span><span lang="EN-US"> for instance. <u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <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">"<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>" <<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>> on behalf of Upasana Nath <<a href rel="noreferrer nofollow" data-email-masked>upa....@gmail.com</a>><br> <b>Reply to: </b>"<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>" <<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>><br> <b>Date: </b>Wednesday, 22 June 2022 at 17:54<br> <b>To: </b>"<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>" <<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:17211] Epsilon and sigma values<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Sir, can you please send me some link where I can get o brief idea about these parameters. <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">In the files you mention, I found for H-H, O-O<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">But how can I find for P-O, C-C, N-C.<u></u><u></u></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Wed, Jun 22, 2022, 5:10 PM Krack Matthias (PSI) <<a href rel="noreferrer nofollow" data-email-masked>matthia...@psi.ch</a>> wrote:<u></u><u></u></p> </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> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Dear Upasana</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="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" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-1-1/argon.inp&source=gmail&ust=1656036627507000&usg=AOvVaw3mTTRyXao3Ce-e8FRX1ZX2"> 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" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html%23SIGMA&source=gmail&ust=1656036627507000&usg=AOvVaw07fndlJNSYGtAGLHyFzCkH"> SIGMA</a> and <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#EPSILON" rel="noreferrer nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html%23EPSILON&source=gmail&ust=1656036627507000&usg=AOvVaw1sQlO8j5qs1IfySb2QCweY"> EPSILON</a> are defined.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">HTH</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>" <<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>> on behalf of Upasana Nath <<a href rel="noreferrer nofollow" data-email-masked>upa....@gmail.com</a>><br> <b>Reply to: </b>"<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>" <<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>><br> <b>Date: </b>Wednesday, 22 June 2022 at 12:26<br> <b>To: </b>"<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>" <<a href rel="noreferrer nofollow" data-email-masked>cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:17202] Epsilon and sigma values</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Dear all,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> 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.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Regards<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> Upasana<u></u><u></u></p> </div> </div> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href rel="noreferrer nofollow" data-email-masked>cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a 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