<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="">Dear Stacey, <div class=""><br class=""></div><div class="">the simplest would be to follow Matt’s advice and „just do it“. </div><div class="">There is nothing wrong using the analytical Poisson solver, </div><div class="">which to the best of my knowledge refers to Hockney’s method. </div><div class="">It is simply not the most economic choice since it requires </div><div class="">double the amount of memory and two additional FFTs on </div><div class="">a cell of double the size. Also the molecule has to be at the </div><div class="">center of the cell and as usual 3-5A has to be added such that </div><div class="">the charge density vanishes at the cell boundaries. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""></div><div class="">P.S. If you want to play it easy you can also simply do a supercell </div><div class="">calculation ...</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 29.12.2019 um 18:36 schrieb MD Simulation <<a href="mailto:mdsimula...@gmail.com" class="">mdsimula...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">What's the difference in the analytic solver and the wavelet solver? The analytic does not need to be specifically XZ periodic. Is there any major differences? <br class=""><br class="">On Sunday, December 29, 2019 at 11:53:16 AM UTC-5, Matt W wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr" class="">Come on! You've only got to swap two columns of numbers!<div class=""><br class=""></div><div class="">I think you can use MT for this as well or there is a dipole correction that you can apply with a fully periodic set up.</div><div class=""><br class=""></div><div class="">Matt<br class=""><br class="">On Sunday, December 29, 2019 at 4:08:54 PM UTC, MD Simulation wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">What other solvers can be used for non-periodic?<p class="">Thanks again! </p></blockquote></div></div></blockquote></div><div class=""><br class="webkit-block-placeholder"></div>
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