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

[mawuli deegbey]

Great and thank you for the explanation.

Mawuli

On Wed, May 21, 2025 at 11:29 AM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> 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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