<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">&CELL in QMMM specify the cell of the QM region<div class="">&CELL in &SUBSYS specify the cell of the entire system</div><div class=""><br class=""></div><div class="">The QM cell is always translated in order to have the QM system centred in the QM cell: you should not care about where it is located.</div><div class=""><br class=""></div><div class="">Teo</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 13 Jan 2016, at 10:15, Geng Sun <<a href="mailto:sungen...@gmail.com" class="">sungen...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello everyone,<div class=""><br class=""></div><div class=""> I have a question about how to set the QMMM calculation,</div><div class=""><br class=""></div><div class=""> Under the example folder from the cp2k distributions, one of the input file looks like below : (only the QMMM and SUBSYS are shown)</div><div class=""><br class=""></div><div class=""> In the input file, we have two CELL sections in QMMM and SUBSYS. It seems that the cell in QMMM is encompassed by cell in SUBSYS</div><div class=""><br class=""></div><div class=""> Here is my question, what's the relative positions of cell/QMMM in cell/SUBSYS ?</div><div class=""><br class=""></div><div class=""> is cell/QMMM movable in MD simulations ? what's the meaning of the keywors <a href="https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html#INITIAL_TRANSLATION_VECTOR" id="list_INITIAL_TRANSLATION_VECTOR" style="line-height: 17px; text-indent: 0em; font-family: Simsun; font-size: inherit;" class="">INITIAL_TRANSLATION_VECTOR</a> ?</div><div class=""><br class=""></div><div class="">Thanks </div><div class=""><br class=""></div><div class="">Geng Sun</div><div class=""><br class=""></div><div class=""><div class=""> &QMMM</div><div class=""> MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL</div><div class=""> &CELL</div><div class=""> ABC 6.0 6.0 6.0</div><div class=""> &END CELL</div><div class=""> ECOUPL GAUSS</div><div class=""> NOCOMPATIBILITY</div><div class=""> &INTERPOLATOR</div><div class=""> EPS_R 1.0e-14</div><div class=""> EPS_X 1.0e-14</div><div class=""> MAXITER 100</div><div class=""> &END INTERPOLATOR</div><div class=""> &MM_KIND H</div><div class=""> RADIUS 0.44</div><div class=""> &END MM_KIND</div><div class=""> &MM_KIND O</div><div class=""> RADIUS 0.78</div><div class=""> &END MM_KIND</div><div class=""> &QM_KIND H</div><div class=""> MM_INDEX 2</div><div class=""> MM_INDEX 3</div><div class=""> &END QM_KIND</div><div class=""> &QM_KIND O</div><div class=""> MM_INDEX 1</div><div class=""> &END QM_KIND</div><div class=""> &END QMMM<br class=""></div></div><div class=""><div class=""> &SUBSYS</div><div class=""> &CELL</div><div class=""> ABC 24.955 24.955 24.955</div><div class=""> &END CELL</div><div class=""> &COORD</div><div class=""> O 0.000000 0.000000 0.000000 H2O1</div><div class=""> H 0.000000 0.000000 1.000000 H2O1</div><div class=""> H 0.942809 0.000000 -0.333333 H2O1</div><div class=""> O -1.617979 -0.948062 -2.341650 H2O2</div><div class=""> H -2.529195 -1.296822 -2.122437 H2O2</div><div class=""> H -1.534288 -0.833088 -3.331486 H2O2</div><div class=""> O -1.447990 2.117783 1.555094 H2O3</div><div class=""> H -1.501128 2.645178 2.403050 H2O3</div><div class=""> H -2.090603 1.352766 1.597519 H2O3</div><div class=""> &END COORD</div><div class=""> &KIND H</div><div class=""> BASIS_SET SZV-GTH</div><div class=""> POTENTIAL GTH-PADE-q1</div><div class=""> &END KIND</div><div class=""> &KIND O</div><div class=""> BASIS_SET SZV-GTH</div><div class=""> POTENTIAL GTH-PADE-q6</div><div class=""> &END KIND</div><div class=""> &TOPOLOGY</div><div class=""> &END TOPOLOGY</div><div class=""> &END SUBSYS</div></div></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" class="">cp2k+uns...@googlegroups.com</a>.<br class=""> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> Visit this group at <a href="https://groups.google.com/group/cp2k" class="">https://groups.google.com/group/cp2k</a>.<br class=""> For more options, visit <a href="https://groups.google.com/d/optout" class="">https://groups.google.com/d/optout</a>.<br class=""> </div></blockquote></div><br class=""></div></body></html>