<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">http://pubs.acs.org/doi/pdf/10.1021/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">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/IMAGE_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">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><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888">
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