[CP2K-user] [CP2K:21018] Advice on Simulated Annealing for Molecule-Substrate Interaction in CP2K

[Rishikanta Mayengbam]

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:*

   - Perform NVT simulations incrementally, heating the system to higher 
   temperatures (e.g., 300 K → 500 K → 700 K).
   - Then cool the system down gradually through a series of NVT runs 
   (e.g., 600 K → 500 K → 400 K → 300 K).

*Method 2:*

   - Use the TEMPERATURE_ANNEALING and ANNEALING tags under Langevin 
   Dynamics to automate the heating and cooling process.

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

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