Dear Kamil, <div><br></div><div>If you use the input file that was posted, the initial temperature for that run is the one determined by the velocities stored in the restart file FILERESTART, irrespective of what you write in the input file for the keyword TEMPERATURE. </div><div><p> &EXT_RESTART</p>
<p> RESTART_FILE_NAME ${FILERESTART}</p>
<p> RESTART_DEFAULT TRUE</p><p> &END EXT_RESTART</p><p>Regards</p><p>Marcella</p><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 8, 2022 at 10:44:43 AM 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 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></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/adbbcd2f-f426-474a-8011-64da98c17726n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/adbbcd2f-f426-474a-8011-64da98c17726n%40googlegroups.com</a>.<br />