[CP2K-user] [CP2K:17551] Well temperature Metadynamic : state1 disapperd

[Meili Liu]

Dear Marcella and Shreya,

Thanks so much for your answer and help. I will continue to run simulations and pay attention on convergence.

Currently, I have no idea how to make sure the convergence. I would appreciate for your any idea or materials 
for convergence of Well-T MTD simulations. Thanks a lot.

Best,
Meili




> On Aug 25, 2022, at 1:17 PM, shreya singh <shrsingh183 at gmail.com> wrote:
> 
> Dear Meili
> To add to Marcella's point, state 1 is not disappeared. Free energy is calculated from the statistics which is changing as simulation time increases.
> You should continue the simulation until you see convergence in the free energy profile. 
> Regards
> Shreya
> 
> On Thursday, August 25, 2022 at 10:10:01 PM UTC+5:30 Marcella Iannuzzi wrote:
> 
> Dear Meili
> It is not a good idea comparing contour plots using different color scales.
> The sampling has simply spent more time in other regions and the relative energy difference changes with time.
> Regards
> Marcella
> 
> On Thursday, August 25, 2022 at 6:29:49 PM UTC+2 meilil... at gmail.com <applewebdata://9A08520D-C446-4D50-A655-C386EA381D43> wrote:
> Dear all,
> 
> I am using coordination number as collect variable (CN1, CN2) to run Well-T Metadynamics simulation with CP2K. 0-16ps simulation looks fine. However, as the simulation time goes, the initial state disappeared.(Showed in picture 1.) Why it will happened to disapper and how to understand this situation?
> 
> Thanks in advance.
> 
> Best
> Meili
> 
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