<div dir="ltr"><div><div><div>Dear Prasenjit,<br><br></div>just to clarify, the section SIEPMANN <a href="https://manual.cp2k.org/cp2k-2_5-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/SIEPMANN.html">https://manual.cp2k.org/cp2k-2_5-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/SIEPMANN.html</a> yields the <br></div>the third term of v2, Equation (1), and the term v3, Equation(4), in J. Chem. Phys. 102, 1995, 511. The first two terms of Equation (1), <em>T1=A/rij^alpha and T2=-C/rij^6, </em>have to be given via the GENPOT section. As already said, image charges are not included by this keyword. A valid setup for water on a metal surface, e.g. Pt, would be:<br><br></div><div>treating water by QM and switching on IMAGE_CHARGE, which describes the electrostatic interactions between molecule and surface. The non-electrostatic MM-based interactions between H2O and Pt can be given by the sections SIEPMANN and GENPOT as described above. And the metal is purely MM, constrained or described for example by an EAM forcefield.<br><br></div><div>Best regards,<br></div><div>Dorothea <br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-06-22 8:38 GMT+03:00 Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasen...@gmail.com" target="_blank">prasen...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Dear Dorothea,<br><br></div>I was aware of the QM/MM version. I was more interested in the classical version of the image charge.<br><br></div>With regards,<br><br></div>Prasenjit<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On 21 June 2017 at 18:20, 'Dorothea Golze' via cp2k <span dir="ltr"><<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div><div><div>Dear Prasenjit,<br><br> a QM/MM version of Siepmann and Sprik's method of modeling electrostatic induction is available in CP2K. See <a href="http://pubs.acs.org/doi/pdf/10.1021/ct400698y" target="_blank">http://pubs.acs.org/doi/pdf/10<wbr>.1021/ct400698y</a> for details. The keyword for that you can find here:<br><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/IMAGE_CHARGE.html" target="_blank">https://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/FORCE_EVAL/QMMM/IMA<wbr>GE_CHARGE.html</a><br></div>A purely classical version for image charges is not available.<br><br></div>Best regards,<br></div>Dorothea<br></div><div class="gmail_extra"><br><div class="gmail_quote"><span>2017-06-21 19:00 GMT+03:00 Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasen...@gmail.com" target="_blank">prasen...@gmail.com</a>></span>:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span><div dir="ltr">Dear all,<br><br>I was wondering whether Siepmann and Sprik's method of modeling electrostatic induction has been implemented in cp2K (J. Chem Phys, 102, 511 (1995)). I saw the flags related to Siepmann-Sprik's potential in the manual and the tests. However, I did not find any input parameters related to modeling the excess charge density related to metal ions. May be I am missing something.<br><br>Can someone please direct me towards the right direction?<br><br>With regards,<br><br>Prasenjit<br>IISER Pune, India<span class="m_-9031209881292254799m_8775480962819505065HOEnZb"><font color="#888888"><br></font></span></div></span><span class="m_-9031209881292254799m_8775480962819505065HOEnZb"><font color="#888888"><span class="m_-9031209881292254799HOEnZb"><font color="#888888"> <p></p> -- <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="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.</font></span><span><br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/grou<wbr>p/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/op<wbr>tout</a>.<br> </span></font></span></blockquote></div><br></div></div></div><div class="m_-9031209881292254799HOEnZb"><div class="m_-9031209881292254799h5"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/L-xx1Yjsx-w/unsubscribe" target="_blank">https://groups.google.com/d/to<wbr>pic/cp2k/L-xx1Yjsx-w/unsubscri<wbr>be</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<span class=""><br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/grou<wbr>p/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/op<wbr>tout</a>.<br> </span></div></div></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div class="m_-9031209881292254799gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">PRASENJIT GHOSH,<br>IISER Pune,<br>Dr. Homi Bhabha Road, Pashan<br>Pune, Maharashtra 411008, India<br><br>Phone: <a href="tel:+91%2020%202590%208203" value="+912025908203" target="_blank">+91 (20) 2590 8203</a><br>Fax: <a href="tel:+91%2020%202589%209790" value="+912025899790" target="_blank">+91 (20) 2589 9790</a></div></div> </font></span></div><div class="HOEnZb"><div class="h5"> <p></p> -- <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="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div>