<div dir="auto"><div dir="auto">Thank you for your reply Thomas D. Kühne, </div><div dir="auto"><br></div>Can you please help me that where do we mention initial temperature? Do I mention &velocity as<div dir="auto"> 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"><br></div><div dir="auto">If using Nose Thermostat, does using larger timecon increases rate of increasing temperature with time?? </div><div dir="auto"><br></div><div dir="auto">Also, during equilibration, should I use REGION GLOBAL or MASSIVE in NOSE ??</div><div dir="auto"><br></div><div dir="auto">Thanks a lot!</div></div><br><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">tkuehne@gmail.com</a>> wrote:<br></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">Dear Shweta, <div><br></div><div>either set the temperature to 300K using any thermostat such as Nose for instance. </div><div>The speed of increase can be indirectly controlled using the time constant. Alternatively, </div><div>you can use TEMEPERATURE_ANNEALING with a factor larger than 1 for a controlled </div><div>exponential temperature increase. </div><div><br></div><div>Best, </div><div>Thomas Kühne</div><div><div><br><blockquote type="cite"><div>Am 07.07.2023 um 09:37 schrieb Shweta <<a href="mailto:shwetalogon@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">shwetalogon@gmail.com</a>>:</div><br><div>Hi all,<br><br>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><br>Many thanks !!
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