<div dir="ltr">Teo,<div><br></div><div> Thanks for your explanation </div><div><br></div><div>Geng Sun<br><br>在 2016年1月13日星期三 UTC+8下午5:59:40，Teo写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">&CELL in QMMM specify the cell of the QM region<div>&CELL in &SUBSYS specify the cell of the entire system</div><div><br></div><div>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><br></div><div>Teo</div><div><br><div><blockquote type="cite"><div>On 13 Jan 2016, at 10:15, Geng Sun <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="w6yqIZRMEAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">sung...@gmail.com</a>> wrote:</div><br><div><div dir="ltr">Hello everyone,<div><br></div><div> I have a question about how to set the QMMM calculation,</div><div><br></div><div> 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><br></div><div> 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><br></div><div> Here is my question, what's the relative positions of cell/QMMM in cell/SUBSYS ?</div><div><br></div><div> 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" style="line-height:17px;text-indent:0em;font-family:Simsun;font-size:inherit" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM.html%23INITIAL_TRANSLATION_VECTOR\46sa\75D\46sntz\0751\46usg\75AFQjCNHyBP8PxpJOAAZAHpdvQ7BoNDu1hg';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM.html%23INITIAL_TRANSLATION_VECTOR\46sa\75D\46sntz\0751\46usg\75AFQjCNHyBP8PxpJOAAZAHpdvQ7BoNDu1hg';return true;">INITIAL_TRANSLATION_VECTOR</a> ?</div><div><br></div><div>Thanks </div><div><br></div><div>Geng Sun</div><div><br></div><div><div> &QMMM</div><div> MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL</div><div> &CELL</div><div> ABC 6.0 6.0 6.0</div><div> &END CELL</div><div> ECOUPL GAUSS</div><div> NOCOMPATIBILITY</div><div> &INTERPOLATOR</div><div> EPS_R 1.0e-14</div><div> EPS_X 1.0e-14</div><div> MAXITER 100</div><div> &END INTERPOLATOR</div><div> &MM_KIND H</div><div> RADIUS 0.44</div><div> &END MM_KIND</div><div> &MM_KIND O</div><div> RADIUS 0.78</div><div> &END MM_KIND</div><div> &QM_KIND H</div><div> MM_INDEX 2</div><div> MM_INDEX 3</div><div> &END QM_KIND</div><div> &QM_KIND O</div><div> MM_INDEX 1</div><div> &END QM_KIND</div><div> &END QMMM<br></div></div><div><div> &SUBSYS</div><div> &CELL</div><div> ABC 24.955 24.955 24.955</div><div> &END CELL</div><div> &COORD</div><div> O 0.000000 0.000000 0.000000 H2O1</div><div> H 0.000000 0.000000 1.000000 H2O1</div><div> H 0.942809 0.000000 -0.333333 H2O1</div><div> O -1.617979 -0.948062 -2.341650 H2O2</div><div> H -2.529195 -1.296822 -2.122437 H2O2</div><div> H -1.534288 -0.833088 -3.331486 H2O2</div><div> O -1.447990 2.117783 1.555094 H2O3</div><div> H -1.501128 2.645178 2.403050 H2O3</div><div> H -2.090603 1.352766 1.597519 H2O3</div><div> &END COORD</div><div> &KIND H</div><div> BASIS_SET SZV-GTH</div><div> POTENTIAL GTH-PADE-q1</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET SZV-GTH</div><div> POTENTIAL GTH-PADE-q6</div><div> &END KIND</div><div> &TOPOLOGY</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div></div></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 href="javascript:" target="_blank" gdf-obfuscated-mailto="w6yqIZRMEAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br>
To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="w6yqIZRMEAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" 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></blockquote></div></div>