<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Mayank, <div class=""><br class=""></div><div class="">it is an Ewald cutoff, i.e. for large cells values </div><div class="">smaller than half the cell size is advised. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 16.07.2020 um 13:35 schrieb mayank...@<a href="http://gmail.com" class="">gmail.com</a> <<a href="mailto:mayan...@gmail.com" class="">mayan...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Hi,<div class=""><br class=""></div><div class="">Are there any guidelines to set the RCUT parameter in the QM/MM Multipole section?</div><div class=""><br class=""></div><div class=""><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/MULTIPOLE.html" class="">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/MULTIPOLE.html</a> <br class=""></div><div class=""><br class=""></div><div class="">Is the RCUT parameter here is equivalent to the FIST EWALD RCUT? In my case I have a larger MM box of 50*40*40 angstroms^3 and a smaller centered QM box of 40*30*30 angstroms^3, so in this case, the Multipole RCUT should be set to 19 angstroms (<R_min/2) or it is okay to set RCUT as same as FIST EWALD RCUT (~9-12 angstroms.)?</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Mayank Dodia</div><div class=""><br class="webkit-block-placeholder"></div>
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