<div dir="ltr">Hello CP2K users,<div><br></div><div> I am trying to study the Pt6 clusters adsorption on the Al2O3 surface, using the QMMM method in CP2K. </div><div> In this study, I want to simulate the Al2O3 surface by classical forcefield assuming that the Al2O3 interacts with Pt clusters only by electrostatic interaction and Van der Waals' source. </div><div> The Pt cluster is studied by GPW method. In the structure optimization, all the Al and O atoms are fixed. </div><div> </div><div> And assuming that, Al are all the atoms whose ID from 1 to 40</div><div> O are all the atoms whose ID from 41 to 100</div><div> Pt are all the atoms whose ID from 101 to 106</div><div><br></div><div> So, there is something which is not clear for me:</div><div> </div><div> 1) How to appoint the QM atoms and MM atoms? There are two subsections, QM_KIND and MM_KIND, in the <a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html" style="font-family: monospace; text-transform: uppercase;">FORCE_EVAL</a><span style="color: rgb(0, 0, 0); font-family: monospace; text-transform: uppercase;"> / </span><a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html" style="font-family: monospace; text-transform: uppercase;">QMMM</a> section. But I don't know what are the MM_indexs in QM_KIND section ?</div><div> Are they the atoms ID in the <span style="color: rgb(0, 0, 0); font-family: monospace; text-transform: uppercase;"> </span><a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html" style="font-family: monospace; text-transform: uppercase;">FORCE_EVAL</a><span style="color: rgb(0, 0, 0); font-family: monospace; text-transform: uppercase;"> / </span><a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html" style="font-family: monospace; text-transform: uppercase;">SUBSYS</a><span style="color: rgb(0, 0, 0); font-family: monospace; text-transform: uppercase;"> / </span><a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/COORD.html" style="font-family: monospace; text-transform: uppercase;">COORD</a> section ? And why there are no keyword for assign the Index for MM_KIND ?</div><div> 2 ) I think I don't need to specify the topology structure for my systems, so could I just leave this section empty ?</div><div><br></div><div><br></div><div> A trial input is shown below which is written according to my understanding and the examples in test folders. </div><div> </div><div> I know my questions are quite silly for my poor understanding of the philosophy in QMMM settings in CP2K. So any suggestions and advices would be much appreciated.</div><div><br></div><div> Geng Sun</div><div><br></div><div><div>&FORCE_EVAL</div><div> METHOD QMMM</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_SET</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> &MGRID</div><div> COMMENSURATE</div><div> CUTOFF 20</div><div> &END MGRID</div><div> &QS</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS atomic</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PADE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div> &MM</div><div> &FORCEFIELD</div><div> IGNORE_MISSING_CRITICAL_PARAMS T</div><div> &CHARGE</div><div> ATOM Al</div><div> CHARGE 1.4175</div><div> &END CHARGE</div><div> &CHARGE</div><div> ATOM O</div><div> CHARGE -0.9450</div><div> &END CHARGE</div><div> &END FORCEFIELD</div><div> &POISSON</div><div> &EWALD</div></div><div><div> EWALD_TYPE ewald</div><div> ALPHA .44 </div><div> GMAX 21</div><div> &END EWALD</div><div> &END POISSON</div><div> &END MM</div><div> &QMMM</div><div> USE_GEEP_LIB 10</div><div> CENTER NEVER</div><div> &CELL</div><div> ABC 16.8260 16.1360 25.0003</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> &QM_KIND Pt</div><div> MM_INDEX 101..106</div><div> &END QM_KIND</div><div> &MM_KIND Al</div><div> &END MM_KIND</div><div> &MM_KIND O</div><div> &END MM_KIND </div><div> &END QMMM</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 16.8260 16.1360 25.0003</div><div> &END CELL</div><div> &COORD</div></div><div>.................many O and Al positions, not shown here.</div><div><div>O 16.24701734 14.39169840 5.63706764 </div><div>O 16.24701734 14.31456832 2.94428533</div><div>O 16.24701734 14.25696280 8.53085237</div><div>Al 12.04034908 13.30606832 2.94428533</div><div>Al 12.04034908 13.24846280 8.53085237</div><div>O 12.04034908 12.14588992 4.36330236</div><div>O 12.04034908 12.08828440 9.94986940</div><div>O 12.04034908 12.28046416 1.46926763</div><div>O 12.04034908 12.22285864 7.05608467</div><div>Pt 8.14041880 4.95391336 12.72190266</div><div>Pt 10.22314108 4.88420584 12.97940575</div><div>Pt 6.98161218 7.10855344 12.92565511</div><div>Pt 8.98171880 7.10855344 12.92565511</div><div>Pt 11.31195154 7.17826096 12.66815202</div><div>Pt 5.81018606 4.88420584 12.97940575</div><div> &END COORD</div><div> &KIND Pt</div><div> BASIS_SET DZV-GTH-PADE</div><div> POTENTIAL GTH-PADE-q10</div><div> &END KIND</div><div> &TOPOLOGY</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT qmmm_test</div><div> PRINT_LEVEL MEDIUM</div><div> RUN_TYPE ENERGY</div><div>&END GLOBAL</div></div><div><br></div><div> </div><div><br></div></div>