[CP2K-user] [CP2K:21328] Re: can this be called convergence in metadynamics?

[Rangsiman Ketkaew]

FESs that you attached do not say anything about the convergence of 
metadynamics. (one of) The easiest way(s) to check the convergence is 
plotting the time-evolution of CV (x-axis simulation time and y-axis CV 
value). If you observe the reoccurrence of reaction and product states, you 
may conclude that your simulation has converged.

Best,
Rangsiman

On Sunday, February 16, 2025 at 1:32:43 PM UTC+1 SAURABH SINGH wrote:

>
> Metadynamics parameters 
> height - 0.5 kcal/mol
> sigma - 0.1 A
> pace - 100
> On Sunday, February 16, 2025 at 5:47:29 PM UTC+5:30 SAURABH SINGH wrote:
>
>> Hello everyone,
>>
>> I have attached my free energy surfaces 
>>
>> These represent the average over the last 5 ps of the metadynamics, 
>> sampled at 100-femtosecond intervals.
>>
>> Can the system be considered converged?
>>
>> Thank you
>>
>

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