<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Simply set TEMPERATURE in the MOTION/MD section to the desired value. <div class="">The initial velocities are set at random from the Maxwell distribution so as to </div><div class="">realize the desired temperature. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 07.07.2023 um 11:26 schrieb shweta logon <<a href="mailto:shwetalogon@gmail.com" class="">shwetalogon@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="auto" class=""><div dir="auto" class="">Thank you for your reply Thomas D. Kühne, </div><div dir="auto" class=""><br class=""></div>Can you please help me that where do we mention initial temperature? Do I mention &velocity as<div dir="auto" class=""> 0 0 0 for each atom in FORCE_EVAL/&SUBSYS section for this or is there any other way to mention initial T and target T?</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">If using Nose Thermostat, does using larger timecon increases rate of increasing temperature with time?? </div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Also, during equilibration, should I use REGION GLOBAL or MASSIVE in NOSE ??</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Thanks a lot!</div></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 7 Jul 2023, 1:55 pm "Thomas D. Kühne", <<a href="mailto:tkuehne@gmail.com" rel="noreferrer noreferrer" target="_blank" class="">tkuehne@gmail.com</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space" class="">Dear Shweta, <div class=""><br class=""></div><div class="">either set the temperature to 300K using any thermostat such as Nose for instance. </div><div class="">The speed of increase can be indirectly controlled using the time constant. Alternatively, </div><div class="">you can use TEMEPERATURE_ANNEALING with a factor larger than 1 for a controlled </div><div class="">exponential temperature increase. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">Am 07.07.2023 um 09:37 schrieb Shweta <<a href="mailto:shwetalogon@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank" class="">shwetalogon@gmail.com</a>>:</div><br class=""><div class="">Hi all,<br class=""><br class="">Can anyone please help me with the thermal equilibration in cp2k. How to achieve gradual increase in temperature from 0K to 300K using Nose thermostat in cp2k? <br class=""><br class="">Many thanks !!
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