[CP2K-user] [CP2K:21494] Re: PES plot

[Marcella Iannuzzi]

Hi Mawuli

It is exactly thanks to the accumulation of additional sampling that the 
shape  of the FES changes. 
This is the scope of metadynamics. I do not see anything strange in the 
plots, actually it seems to  work pretty well.

Regards
Marcella

On Wednesday, May 21, 2025 at 5:17:44 PM UTC+2 Mawuli wrote:

> 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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