<div dir="ltr">Dear Teo,<div><br></div><div>I have a system as shown below and the box is QMMM box with electron density plotted around QM atoms. I have QMMM periodicity in XZ direction.</div><div><br></div><div>I dont want CP2K to center QM system, based on min-max of QM atoms (I fear if the QMMM grid is not aligned properly to accommodate periodicity - any suggestions?) and therefore I have used CENTER NEVER. </div><div><br></div><div>But I would like to use <a href="https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html#INITIAL_TRANSLATION_VECTOR" target="_blank" rel="nofollow" style="cursor: pointer; text-indent: 0em; line-height: 17px; font-family: Simsun; font-size: medium;">INITIAL_TRANSLATION_VECTOR</a> to translate my system in Y direction. It does not seem to work. Please let me know if you have any suggestions. </div><div><br></div><p class="separator" style="text-align: center; clear: both;"><a imageanchor="1" href="https://lh3.googleusercontent.com/-1RjbJuUC3Yw/Wz8_stXf0VI/AAAAAAAAD3U/OYcbEcc3XH85Aen5os89VtdZH8euiafbgCLcBGAs/s1600/QMMM.png" style="margin-left: 1em; margin-right: 1em;"><img src="https://lh3.googleusercontent.com/-1RjbJuUC3Yw/Wz8_stXf0VI/AAAAAAAAD3U/OYcbEcc3XH85Aen5os89VtdZH8euiafbgCLcBGAs/s320/QMMM.png" border="0" style="" width="320" height="308"></a></p><div><br></div><div><br></div><p class="separator" style="text-align: center; clear: both;"><br></p><div><br></div><div>Have a nice weekend.</div><div><br></div><div>Thanks and Regards,</div><div>Prasanth. </div><div><br></div><div><br></div><div><br></div><div><br></div><div><br>On Wednesday, January 13, 2016 at 10:59:40 AM UTC+1, Teo wrote:<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\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM.html%23INITIAL_TRANSLATION_VECTOR\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHyBP8PxpJOAAZAHpdvQ7BoNDu1hg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM.html%23INITIAL_TRANSLATION_VECTOR\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHyBP8PxpJOAAZAHpdvQ7BoNDu1hg';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>
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