<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dave,<div class=""><br class=""></div><div class="">1) Strictly speaking the "QM/MM" scheme implemented in CP2K is additive only: E_tot=E_QM+E_MM+E_QMMM(QM-MM)</div><div class=""><br class=""></div><div class="">2) subtractive schemes: E_tot=E_MM(QM+MM)+E_QM-E_MM(MM), can be done with cp2k too, but they are worldwide known as ONIOM models (rather than QM/MM). Unfortunately, the title of the exercise you referred to, is at least misleading and has not really too much to do with QM/MM. As you guessed there will be many missing sections if you take this as an example for building your own QM/MM input.</div><div class=""><br class=""></div><div class="">3) there were on the portal - somewhere, not sure where though - the exercises we did in the last tutorial in Zurich (you may want to check with the webmaster for their precise location). We had 3 “real” QM/MM input files there, which may help you.</div><div class=""><br class=""></div><div class="">3) your input is - unfortunately - not attached</div><div class=""><br class=""></div><div class="">a good starting point for the theory is in the two papers describing the QM/MM coupling in cp2k. Feel free to ask for any question.</div><div class=""><br class=""></div><div class="">rgds,</div><div class="">Teo</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 10 Dec 2014, at 10:57, Dave McKay <<a href="mailto:daveda...@gmail.com" class="">daveda...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear all,<div class=""><br class=""></div><div class="">A few of us from my group attended the CP2K course in London in the Autumn and were particularly interested in the dissociation free energy exercise (<a href="http://www.cp2k.org/exercises:2014_ethz_mmm:index" class="">http://www.cp2k.org/exercises:2014_ethz_mmm:index</a> - Lecture 13). We have since repeated this and also done the gas phase part with DFT-D3 (BP86 and PBE).</div><div class=""><br class=""></div><div class="">We are now interested in combining our DFT input with the FIST input from the lecture in an additive QM/MM scheme (we want to use the additive scheme because we'd like to move on to anions for which we have no MM parameters).</div><div class=""><br class=""></div><div class="">In the notes we received there was a description of the input for a subtractive QM/MM and also theoretical background for electrostatic embedding and an intro to GEEP. However I can't find an example of how to run this. I've taken some pointers from the example here: <a href="http://www.cp2k.org/exercises:2014_uzh_molsim:chp_cu111" class="">http://www.cp2k.org/exercises:2014_uzh_molsim:chp_cu111</a></div><div class=""><br class=""></div><div class="">My input as it stands is attached - I think the sections I have so far are OK(?) but I also think there are sections missing (QMMM? GEEP?).</div><div class=""><br class=""></div><div class="">I'd be grateful for any pointers.</div><div class=""><br class=""></div><div class="">Thanks,</div><div class=""><br class=""></div><div class="">Dave</div></div><div class=""><br class="webkit-block-placeholder"></div>
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