<div dir="ltr">Hello Shamimul Ahsan,<div><br></div><div>An option to avoid the NVT ensemble is starting from an optimized geometry (well converged) and initializing the NVE MD with 2T temperature, where T is the target temperature. If everything performs well after some picoseconds the MD should be oscilate around T, giving T as the average temperature. This framework works well to me for solid state and isolated molecules.</div><div><br></div><div>Regards - Lucas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom, 2 oct 2022 a las 11:41, Thomas Kühne (<<a href="mailto:tkuehne@gmail.com">tkuehne@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">Dear Shamimul Ahsan, <div><br></div><div>the systems needs to be equilibrated in the canonical NVT ensemble first, </div><div>ideally with massive thermosetting. If fo instance your initial geometry originates </div><div>from a geometry optimization, the kinetic energy is in the beginning converted </div><div>into potential energy to yield an equilibrium structure at 298 K, instead of 0 K. </div><div>The same may be true if you have equilibrated the system using another level </div><div>of theory … </div><div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"><div>Am 01.10.2022 um 21:03 schrieb shamimul Ahsan <<a href="mailto:shamimul1234@gmail.com" target="_blank">shamimul1234@gmail.com</a>>:</div><br><div><div>Dear cp2k users,</div><div><br></div><div>I am do ab initio MD in NVE ensembles for water faujasite (zeolite NaY) system. I fixed the temp at 298K. But during the simulation temperature drops and fluctuates around 150K. Ideally, it should fluctuate around 298 in NVE ensembles. I have attached my input file. Can anybody go through it and suggest something? Any suggestion will be highly appreciated. <br></div><div><br></div><div>With regards</div><div>Shamimul Ahsan<br></div><div><br></div>
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