<div dir="ltr">Hi Matt,<div> </div><div>I have been searching for this topic these days. I want to know how to use this functionality in cp2k if I need to know the response of the QM region to the external electric field. This may be the real problem if we want to simulate something happening in the physical world.</div><div><br></div><div>Expecting for your reply !<br><br>在 2015年2月12日星期四 UTC+8下午3:32:13，Matt W写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi,</div><div><br></div>As a short term fix you could probably get what you wanted out of the QMMM code by adding a series of charges that give you the field you want across the QM region. It will take a bit more experimenting with than just adding the external field as you hoped.<div><br></div><div>QMMM for DFTB has been recently implemented, I think. Any external potential implementation for SE or DFTB would probably be working in a similar spirit to the QMMM.</div><div><br></div><div>Matt<br><br>On Wednesday, February 11, 2015 at 10:38:53 PM UTC, Hang Xiao wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you. Maybe I will give it a try in future. </div><div><br><div class="gmail_quote">2015-02-11 15:57 GMT-05:00 Teodoro Laino <span dir="ltr"><<a rel="nofollow">teod...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">it makes sense.. you can try to implement that.<div><div><div><br><div><blockquote type="cite"><div>On 11 Feb 2015, at 17:17, Xiao Hang <<a rel="nofollow">xiao...@gmail.com</a>> wrote:</div><br><div><div dir="ltr">Hi Teodoro,<div><br></div><div>Thank you for your quick reply. That's kind of pity that these functions are not <span style="font-size:15.75px">implemented in CP2K. But I still have a question. Is it hard to implement or meaningless to do so (semi empirical methods are not suitable to deal with polarization induced by external electric field)?</span></div><div><span style="font-size:15.75px"><br></span></div><div><span style="font-size:15.75px">Best,</span></div><div><span style="font-size:15.75px">Hang</span></div></div><div><br><div class="gmail_quote">2015-02-11 2:05 GMT-05:00 Teodoro Laino <span dir="ltr"><<a rel="nofollow">teod...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">simply.. they are not implemented.<div><br><div><div><blockquote type="cite"><span><div>On 10 Feb 2015, at 23:35, Hang Xiao <<a rel="nofollow">xiao...@gmail.com</a>> wrote:</div><br></span><div><span><div dir="ltr">Hi,<div><br></div><div>I am trying to apply external electric field to semi-empirical or DFTB calculations. But it does not work. It seems the test system (a OH ion) does not feel the electric field. The input files are uploaded as attachment. Can you tell me what I'm doing wrong? </div><div><br></div><div>Thank you.</div><div>Hang </div></div><div><br></div> -- <br></span> 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 rel="nofollow">cp2k+...@googlegroups.com</a>.<span><br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" 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" rel="nofollow" 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> </span><span><Ion_NonP_NotWork.tar.gz></span></div></blockquote></div><br></div></div></div><div><div><div><br></div> -- <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/0UCkm8izFMo/unsubscribe" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/0UCkm8izFMo/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/0UCkm8izFMo/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/0UCkm8izFMo/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" 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" rel="nofollow" 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></div></blockquote></div><br></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 rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" 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" rel="nofollow" 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></div></div><div><div> <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/0UCkm8izFMo/unsubscribe" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/0UCkm8izFMo/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/0UCkm8izFMo/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/0UCkm8izFMo/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" 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" rel="nofollow" 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></div></blockquote></div><br></div> </blockquote></div></div></blockquote></div></div>