[CP2K-user] [CP2K:21155] Re: metadynamics energy convergence

[Quentin Pessemesse]

Hello, 
I think you need to provide a bit more information such as the total time 
of your simulation, the type of system and maybe an input file. 
Metadynamics can be very long to converge, and it might be impossible to 
achieve convergence with ab initio depending on your CV for instance. If 
you observe crossing, it means that your CV is able to "push" the system 
over the barrier which is already a good sign. 
The plumed tutorials and google groups have information on how to 
understand how to see if a metadynamics simulation is converged, for 
instance:
https://groups.google.com/g/plumed-users/c/3R9CghiH8EE
https://www.plumed.org/doc-v2.9/user-doc/html/master-_i_s_d_d-2.html
There are other sampling methods that can help you achieve convergence of a 
free energy barrier if metadynamics does not work for your system.
Take care,
Quentin

Le mercredi 12 février 2025 à 13:01:43 UTC+1, SAURABH SINGH a écrit :

> Hii 
>
> I am facing a problem in metadynamics study
>
> I am using normal metadynamics.
> In my case I am getting the multiple recrossing, but my energy is not 
> converging 
> I am using wall height 1 kcal/mol and sigma as 0.3 
>
> Is it indicating issues with CV?
>
> I will be very grateful if you can give some valuable insights
>
> Thank you

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/4cb3cdcc-b89b-47b8-81f0-02b2d68ed608n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250214/d4f289c7/attachment.htm>