Doing calculation with QMMM, you need to know both QM and MM. I believe that<br>sigma and epsilon are parameters in Lenard-Jones empirical potential, and there<br>may be a lot of such parameters in the field of classical molecular dynamics. But,<br>you need to know if those parameters for the same atoms you are using are suitable<br>for you chemical environment, temperature and pressure, namely, to know if they<br>are transferable to your environment.<br><br>If you have no experience in classical MD, you should learn some. This is the right<br>way to help yourself.<br><br>Huiqun Zhou<br>@earth sciences, nanjing university, china <br><div><includetail><div> </div><div> </div><div style="font:Verdana normal 14px;color:#000;"><div style="FONT-SIZE: 12px;FONT-FAMILY: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="FONT-SIZE: 12px;background:#efefef;padding:8px;"><div id="menu_sender"><b>From: </b> "Dj MG"<gha...@gmail.com>;</div><div><b>Date: </b> Thu, Jul 7, 2016 10:34 PM</div><div><b>To: </b> "cp2k"<...@googlegroups.com>; <wbr></div><div></div><div><b>Subject: </b> Re: [CP2K:7905] Re: MD simulation of System which include of Nafionionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.</div></div><div> </div><p dir="ltr">OK thank you Mr. Conrad.<br> I wanna ask, how i can find the sigma, epsilon and rcut value?<br> Could I know, what is your concern research?</p> <div class="gmail_quote">On Jul 7, 2016 9:29 PM, "Conrad" <<a href="mailto:cjohns...@qub.ac.uk">cjohns...@qub.ac.uk</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Ah I see now. <div><br></div><div>I'm not familiar with QMMM, but I think in your input the METHOD keyword in FORCE_EVAL should be set to QMMM if you want to do a QMMM run.</div><div><br></div><div>I'm sure you've seen this tutorial:</div><div><a href="https://www.cp2k.org/exercises:2015_cecam_tutorial:urea" target="_blank">https://www.cp2k.org/exercises:2015_cecam_tutorial:urea</a><br></div><div><br></div><div>Take your time and work through all the steps slowly. All the needed input files are included so you should be able to adapt them to your needs.</div><div><br></div><div>Best of luck,<br>Conrad</div></div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/-IiVEtuhHkc/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/-IiVEtuhHkc/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div> <p></p> -- <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="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<br> </div></includetail></div>