<div dir="auto">It is up to you to make evaluation, but from my experince I would rather choose interface.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 30, 2023, 10:17 Léon Luntadila Lufungula <<a href="mailto:Leon.luntadilalufungula@uantwerpen.be">Leon.luntadilalufungula@uantwerpen.be</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>Hi Josip,</div><div><br></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><br><div>All the best,</div><div>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></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">CP2K is not so good in MM. So unless you have something super simple in MM part go for the interface.</div><br><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 rel="nofollow noreferrer">Leon.luntad...@uantwerpen.be</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">Hi all,<div><br></div><div>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><br></div><div>All the best,</div><div>Léon<br><br></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></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><br></div><div>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><br></div><div>All the best,</div><div>Léon</div></blockquote></div>
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