<div>Dear Marcella,</div><div><br></div><div>thank you for help. However, the main problem I encounter is slightly different - as I said: my input file specifies temperature of 300K for velocities initialization. Nonetheless, QM/MM is not starting from that temperature...</div><div><br></div><div> MD_VEL| Velocities initialization<br> MD_VEL| Initial temperature [K] 207.386439<br> MD_VEL| COM velocity 0.0000002385 -0.0000001532 -0.0000000931</div><div><br></div><div>Abovementioned part of the calculations does not change between the first (equilibration) run and the consecutive restarts. So, keyword TEMPERATURE in input, as well as velocities gathered in *.restart files, are somehow skipped by CP2K. Did I forget about sth in the input? <br></div><div><br></div><div>Best regards,</div><div>K<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">niedziela, 6 listopada 2022 o 10:48:01 UTC+1 Marcella Iannuzzi napisał(a):<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi<div><br></div><div>According to the input that you posted the calculation is restarted from ${FILERESTART}</div><div>Velocities and thermostat should also be restarted from the value in that file, hence the temperature.</div><div>To avoid that, you can use RESTART_VEL FALSE</div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, November 4, 2022 at 7:03:20 PM UTC+1 Kamil wrote:<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>Dear developers, <br></div><div><br></div><div>I have a problem
regarding QM/MM simulation of biochemical system - after preparation and equilibration
in AMBER I started QM/MM in cp2k, however I noticed strange behaviour:</div><div><br></div><div>i)
velocities are initialized for the temperature ca. 207 K - it's
strange, because in the input file temperature is set to ca. 300K,</div><div><br></div><div>ii) for every restart initialization is performed again at 207K...<br></div><div><br></div><div>What can be the cause of that behaviour? <br></div><div><br></div><div>P.S. My input file is in the attachment. <br></div><div><br></div><div>Best regards<br><br></div></blockquote></div></blockquote></div>
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