<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">The tutorial is referring to QM/MM using the CP2K internal FIST (= Frontiers in Simulation Technology) module <div class="">as the classical MD driver. Within CP2K-Gromacs the latter is substituted by gromacs, which is a rather new </div><div class="">development. You can find all necessary infos incl. an installation guide at: <a href="https://www.cp2k.org/tools:gromacs" class="">https://www.cp2k.org/tools:gromacs</a></div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 12.09.2022 um 05:40 schrieb Md Amiruddin Hashmi <<a href="mailto:hashmiempires@gmail.com" class="">hashmiempires@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="auto" class="">Dear Thomas,<div dir="auto" class="">Thank you for your email.</div><div dir="auto" class="">I have gone through this tutorial.</div><div dir="auto" class="">Can you help me how to install gromacs-cp2k integrated setup?</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Thank you.</div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 12, 2022, 1:13 AM Thomas Kühne <<a href="mailto:tkuehne@gmail.com" target="_blank" rel="noreferrer" class="">tkuehne@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space" class="">A good starting point is: <a href="https://www.cp2k.org/howto:biochem_qmmm" rel="noreferrer noreferrer" target="_blank" class="">https://www.cp2k.org/howto:biochem_qmmm</a><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">Am 11.09.2022 um 21:34 schrieb Md Amiruddin Hashmi <<a href="mailto:hashmiempires@gmail.com" rel="noreferrer noreferrer" target="_blank" class="">hashmiempires@gmail.com</a>>:</div><br class=""><div class=""><div dir="auto" class="">Dear all,<div dir="auto" class=""><br class=""></div><div dir="auto" class="">Can anyone help with learning QM/MM?</div><div dir="auto" class="">I am well versed in running all atom MD simulations and now want to learn how to get started with QM/MM simulations for protein-ligand complexes.</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Thank you!</div></div><div class=""><br class=""></div>
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