Dear Massimo： <div> </div><div> So that's it! Thank you very much for your answer！</div><div><br></div><div>qzhang</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年12月14日星期一 UTC+8 下午11:41:32&...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Dear Qi,<div><br></div><div>Normally that section simply imposes cp2k to call plumed in order to calculate the biased forces for the simulation, so it does not really matter what is actually the content of the plumed file and it can be used for any type of biased simulation.</div><div><br></div><div>Regards,</div><div>Massimo</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 5 Dec 2020 at 04:30, qi zhang <<a href data-email-masked rel="nofollow">zq...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Massimo：</div><div><br></div><div>Recently I’m trying to use CP2K and the PLUMED plugin to run umbrella sampling MD and build the PMF curve for my system. I also restraint the distance of two atoms in my system. From your md.inp I see you use plumed at MOTION / FREE_ENERGY / METADYN section, but when I look over the manual of cp2k, I find METADYN is the section that sets parameters to set up a calculation of metadynamics. I get confused. Does this mean that the part is designed for metadynamics? Or when using CP2K to run dynamics, just look at the methods in Plumed.dat and don't worry about the limitations of the section? </div><div><br></div><div>Could you please give me some guidance? Thank you in advance.</div><div><br></div><div>qzhang</div><div><br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年9月22日星期二 UTC+8 下午4:55:14<<a href data-email-masked rel="nofollow">mas...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users/developers,<div><br></div><div>I am extracting some snapshots from an umbrella sampling simulation (with PLUMED as dependency of CP2K 5.1) and I would like to recalculate their energy at a higher level of theory. So to start I performed a single point calculation at the same level of theory of the US simulation (PBE-D3) and, surprisingly for me, I got very different results in the energy. In particular, the energy of the MD step is:</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3520.987951048081868<br></div><div>While for the single point calculation:</div><div>ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3520.903314334958850<br></div><div>Which is an enormous difference. Attached the two input scripts, the main differences being the RUN_TIPE, the cell parameters (for the single point they are just taken from the md output at the selected step) and the lack of the MOTION section.</div><div>Does anybody have an idea on where this large energy difference could come from?</div><div><br></div><div>Thank you in advance, </div><div>Massimo Bocus</div></blockquote></div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <br></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> 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/WvWHl09a5c8/unsubscribe" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/topic/cp2k/WvWHl09a5c8/unsubscribe&source=gmail&ust=1609482951349000&usg=AFQjCNH3cbj8JskA7ahp2fli2hHRTH-zYg">https://groups.google.com/d/topic/cp2k/WvWHl09a5c8/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>.<br></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/638b43f1-7c24-4738-831f-a39814c91f0cn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/638b43f1-7c24-4738-831f-a39814c91f0cn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1609482951349000&usg=AFQjCNEtIZKzzMTh_0_kp94PA_ayVpJtcA">https://groups.google.com/d/msgid/cp2k/638b43f1-7c24-4738-831f-a39814c91f0cn%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div>