[CP2K-user] [CP2K:20593] Re: fes-1

[Saurabh Negi]

Hello

It means your metadynamics is not yet converged
run it for some more time you will see convergence

I may be because of choosing wrong CVs
On Wednesday, June 19, 2024 at 6:55:18 AM UTC+5:30 贾建峰 wrote:

> Dear cp2ker, 
>
> I do a metadynamic calculaiton with cp2k. In the simulation time,  at 
> about 2 ps, I get a fes.dat with graph.psmp from the restart file, and 
> based on it, the free energy profile was plotted as shown in fes-1.jpg (see 
> attached files). At about 8 ps, I get anohter fes.dat with graph.psmp frome 
> the restart file, and another free energy profile were plotted as 
> fes-2.jpg( see attached files). My question is why the two profiles 
> different so much. Why the barrior in fes-1.tif was disappeared? Which one 
> is corrected?
>
> Jianfeng Jia
>
>

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