<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="">Dear Leon, <div class=""><br class=""></div><div class="">in my opinion the main advantages of Gromacs are the availability of tools to setup the MM part incl. </div><div class="">topology and FF, easier usage in particular when you have previous grimaces knowledge and to a </div><div class="">lesser extent performance. The latter, however, is for a QM/MM typically of smaller concern, since the </div><div class="">relevant electrostatic interactions between the MM and QM parts are in both cases computed by the </div><div class="">GEEP method of CP2K. </div><div class="">So if you don’t have previous exposure to gromcas and only want to simulate solvent water by MM, </div><div class="">this is pretty standard (at least in conjunction with typical fixed and flexible 3-body water models) and </div><div class="">multiple examples available, e.g. <a href="https://www.cp2k.org/howto:biochem_qmmm" class="">https://www.cp2k.org/howto:biochem_qmmm</a></div><div class=""><br class=""></div><div class="">Greetings, </div><div class="">Thomas Kühne</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 30.11.2023 um 10:17 schrieb Léon Luntadila Lufungula <<a href="mailto:Leon.luntadilalufungula@uantwerpen.be" class="">Leon.luntadilalufungula@uantwerpen.be</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Hi Josip,</div><div class=""><br class=""></div>Thanks for the clarification! I'm planning on simulating water at the MM level, so I guess that would require the interface right?<br class=""><br class=""><div class="">All the best,</div><div class="">Léon</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 30 November 2023 at 10:14:13 UTC+1 Josip Lovrić wrote:<br class=""></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" class="">CP2K is not so good in MM. So unless you have something super simple in MM part go for the interface.</div><br class=""><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 30, 2023, 09:11 Léon Luntadila Lufungula <<a href="" data-email-masked="" rel="nofollow" class="">Leon.luntad...@uantwerpen.be</a>> wrote:<br class=""></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi all,<div class=""><br class=""></div><div class="">I guess asking a question on a Friday evening wasn't the best timing on my side. So hopefully this second message has more succes. So, if someone could elaborate on the differences/advantages/disadvantages between the two methods, I would greatly appreciate their help!</div><div class=""><br class=""></div><div class="">All the best,</div><div class="">Léon<br class=""><br class=""></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 24 November 2023 at 16:55:32 UTC+1 Léon Luntadila Lufungula wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi all,<div class=""><br class=""></div><div class="">Quick question: I plan on doing some QM/MM calculations in the coming months and I notice that there are two options to do this with CP2K: the built-in QM/MM method or interfacing CP2K with GROMACS. So I was wondering if there is any clear advantage of one over the other? If possible I would like to just use the built-in version as I have zero experience with GROMACS, but I would consider it if it would prove to be more advantageous w.r.t. functionality or performance.</div><div class=""><br class=""></div><div class="">All the best,</div><div class="">Léon</div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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