<div dir="ltr">Hi Teo,<div><br></div><div>Thanks for the info and for the clarification on the meaning of 'additive qm/mm'. I'm going to have a look at the test files, do some reading and hunt around for the tutorials you suggest.</div><div><br></div><div>Yes, I realised I hadn't attached my input an hour or so after posting... You must have beaten me to it.</div><div><br></div><div>Thanks anyway and I'll no doubt come back with questions in the future.</div><div><br></div><div>Dave<br><br>On Wednesday, 10 December 2014 16:53:08 UTC, Teo wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dave,<div><br></div><div>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><br></div><div>2) subtractive schemes: E_tot=E_MM(QM+MM)+E_QM-E_MM(<wbr>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><br></div><div>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><br></div><div>3) your input is - unfortunately - not attached</div><div><br></div><div>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><br></div><div>rgds,</div><div>Teo</div><div><br><div><blockquote type="cite"><div>On 10 Dec 2014, at 10:57, Dave McKay <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="kcXRLafWIo0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">dave...@gmail.com</a>> wrote:</div><br><div><div dir="ltr">Dear all,<div><br></div><div>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" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2014_ethz_mmm%3Aindex\46sa\75D\46sntz\0751\46usg\75AFQjCNFdiYBdZ1_tGagBz93pGmnbHp4dMA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2014_ethz_mmm%3Aindex\46sa\75D\46sntz\0751\46usg\75AFQjCNFdiYBdZ1_tGagBz93pGmnbHp4dMA';return true;">http://www.cp2k.org/<wbr>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><br></div><div>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><br></div><div>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" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2014_uzh_molsim%3Achp_cu111\46sa\75D\46sntz\0751\46usg\75AFQjCNGNRF8OaA_hrwLD6FOus3JAGCsUUg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2014_uzh_molsim%3Achp_cu111\46sa\75D\46sntz\0751\46usg\75AFQjCNGNRF8OaA_hrwLD6FOus3JAGCsUUg';return true;">http://www.cp2k.org/<wbr>exercises:2014_uzh_molsim:chp_<wbr>cu111</a></div><div><br></div><div>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><br></div><div>I'd be grateful for any pointers.</div><div><br></div><div>Thanks,</div><div><br></div><div>Dave</div></div><div><br></div> -- <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="javascript:" target="_blank" gdf-obfuscated-mailto="kcXRLafWIo0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="kcXRLafWIo0J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </div></blockquote></div><br></div></div></blockquote></div></div>