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

[Mawuli]

Hi Marcella,

My goal is to analyze the convergence of my simulations.  
I’m trying to figure out why the free energy surface in dataset 11 shows a 
higher energy well compared to datasets 9 and 10, despite being a 
continuation, and if such cases do occur.

Yes, I restarted the metadynamics simulations to collect additional data. 

Thank you.
Mawuli

On Wednesday, May 21, 2025 at 4:26:06 AM UTC-4 Marcella Iannuzzi wrote:

> 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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