[CP2K-user] [CP2K:17092] Re: When to stop a metadynamics in cp2k?

[Marcella Iannuzzi]

Dear Robert, 

Promising indications of FES convergence are multiple recrossing of 
barriers, 
no changes in the FES profile (relative energies) by  further extending the 
metadynamics sampling. 
and with WT-MTD the going to zero of the hills' height.
Should not be hard to find more in depth discussions on this topic in the 
literature.

Regards
Marcella

On Tuesday, June 7, 2022 at 12:06:41 AM UTC+2 Robert wrote:

> Dear cp2k experts,
>
> My question is for metadynamics experts. I am trying different forms of 
> metadynamics as test runs. The question I have is how do we decide when to 
> stop the MTD simulation? Both in simple MTD and well-tempered MTD. 
>
> WT-MTD is said to converge FES smoothly, but sill I am confused as to when 
> will one decide to stop it. Even after the barrier crossing takes place, 
> how do we know if the FES obtained is converged for WT-MTD? Same question 
> for simple MTD. I would be grateful for any clarification on this.
>
> Thanks,
> Robert
>

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