<div dir="ltr"><div>Teo,</div><div><br></div><div> The substrate for my model is Al2O3, which is ionic compound. This can be described by some classical force field.</div><div> like</div><div> <a href="http://dx.doi.org/10.1063/1.4832695" rel="external" class="externallink">http://dx.doi.org/10.1063/1.4832695</a></div><div> or more general Tersoff style potentials</div><div><br></div><div> I am a newbie using QMMM in CP2K. Two things confused me:<br></div><div><br></div><div> 1) What kinds of classical force field could be used in CP2K,</div><div> 2) What's the different of <a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT.html" style="font-family: monospace; text-transform: uppercase;">CP2K_INPUT</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.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/MIXED.html" style="font-family: monospace; text-transform: uppercase;">MIXED</a>, and <a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT.html" style="font-family: monospace; text-transform: uppercase;">CP2K_INPUT</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.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></div><div> which one should I use ?</div><div><br></div><div> Thanks again !</div><div><br></div><div> Geng</div><br><br>在 2015年7月3日星期五 UTC+8下午2:47:40，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">Hello,<div><br></div><div>as long as you have a sufficiently good force-field for the slab you can do that.</div><div>In your specific case, it should be enough to have parameters that capture most of the interaction within that material.</div><div><br></div><div>Did you search in literature for available classical force-field for your slab material ?</div><div><br></div><div>Teo</div><div><br><div><blockquote type="cite"><div>On 03 Jul 2015, at 07:35, Geng Sun <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="oAjLV_rojm0J" 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 want to study supported metal cluster using molecular dynamics.</div><div><br></div><div> Here, the substrate is represented by a slab which is metal oxide, and the metal cluster is put on the surface of the slab.</div><div><br></div><div> I want to use the QMMM to reduce the computational cost by using the force field to describe the interaction of the bottom layers of slab model. The upper layers of slab</div><div> and the metal atoms are left for DFT.</div><div><br></div><div> Is that possible for CP2K to do the QMMM simulation in such case? If so, what is the most relevant parameters. </div><div><br></div><div> Thanks in advance !</div><div><br></div><div> Geng Sun</div><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="oAjLV_rojm0J" 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="oAjLV_rojm0J" 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="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://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>