[CP2K-user] [CP2K:21492] Re: PES plot

[Marcella Iannuzzi]

Hi ...
I am not sure of understanding your question correctly. 
If you are restarting metadynamics and collecting more data, the earlier 
sampling was simply not converged yet. 
Regards
Marcella

On Wednesday, May 21, 2025 at 9:05:51 AM UTC+2 Mawuli wrote:

> Hi,
>
> Could someone please help me figure out why my well-tempered metadynamics 
> sampled a higher energy well after sampling a lower one? 
> For instance, within the range of 0.5 to 1.0, Data 11 (purple color) shows 
> a higher energy than Data 8 to Data 10. After another sampling, a lower 
> energy is obtained for Data 12. 
>
> I generated all these data points (fes.dat) using the CP2K graph tool. 
>
> Thank you.
>
>
>

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