[CP2K-user] [CP2K:21164] Re: can this be called convergence in metadynamics?
'SAURABH SINGH' via cp2k
cp2k at googlegroups.com
Sun Feb 16 12:32:42 UTC 2025
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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