<div dir="ltr">The structure might not be very stable.</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Subhasish Mallick <<a href="mailto:subhasish.mallick@mail.huji.ac.il">subhasish.mallick@mail.huji.ac.il</a>> 于2025年8月19日周二 00:29写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">Dear cp2k users,</span><div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">I am running an NVT simulation for a biological system (~3500 atoms) at the BLYP-D3 level of theory using a Nosé–Hoover thermostat. The relevant section of my MD input is:</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">"</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small"> &MD<br> ENSEMBLE NVT<br> STEPS 20000<br> TIMESTEP 0.5<br> TEMPERATURE 300.0<br> COMVEL_TOL 1.0E-8<br> &THERMOSTAT<br> TYPE NOSE<br> REGION MASSIVE<br> &NOSE<br> &END NOSE<br> &END THERMOSTAT<br> &END MD<br></div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">"</div><div style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small"><p>During the simulation, I observed that the instantaneous temperature oscillates between ~280 K and ~330 K (see attached figure). Could someone please clarify whether this behavior indicates that the system has not yet reached equilibrium, or if it is primarily related to the thermostat settings?</p><p>Any guidance or suggestions would be greatly appreciated.</p><p>Thank you for your time and consideration.</p><p>Best regards,</p><p>Subho</p></div></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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/392e8692-b8b9-4420-a9b5-cfefd3d664f3n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/392e8692-b8b9-4420-a9b5-cfefd3d664f3n%40googlegroups.com</a>.<br>
</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 visit <a href="https://groups.google.com/d/msgid/cp2k/CAD%2B_nUuJFMddxciOPur3FdfywdG6KKaG-pEDppKxOkqA5Bp4qA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAD%2B_nUuJFMddxciOPur3FdfywdG6KKaG-pEDppKxOkqA5Bp4qA%40mail.gmail.com</a>.<br />