Dear CP2K Users,I am a beginner in CP2K and seeking guidance for obtaining the equilibrium orientation of a molecule interacting with a substrate surface. Based on my understanding, simulated annealing seems like a suitable approach for this problem.From the literature and discussions in this group, I understand that the system is typically heated to a target temperature, then gradually cooled down, followed by an equilibration run. To my knowledge, there are two common methods for performing the heating and cooling steps:Method 1:<ul><li>Perform NVT simulations incrementally, heating the system to higher temperatures (e.g., 300 K → 500 K → 700 K).</li><li>Then cool the system down gradually through a series of NVT runs (e.g., 600 K → 500 K → 400 K → 300 K).</li></ul>Method 2:<ul><li>Use the TEMPERATURE_ANNEALING and ANNEALING tags under Langevin Dynamics to automate the heating and cooling process.</li></ul>I would like to know whether this approach is correct and which method would be more suitable for my purpose. Any corrections, suggestions, or best practices would be highly appreciated!Thank you in advance for your help.Best regards,Rishikanta -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/9609d06b-036c-4510-973a-4000227de6afn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/9609d06b-036c-4510-973a-4000227de6afn%40googlegroups.com</a>.