[CP2K-user] [CP2K:17550] Re: Well temperature Metadynamic : state1 disapperd

Marcella Iannuzzi marci.akira at gmail.com
Thu Aug 25 16:40:01 UTC 2022

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.

On Thursday, August 25, 2022 at 6:29:49 PM UTC+2 meilil... at gmail.com 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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