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

shreya singh shrsingh183 at gmail.com
Thu Aug 25 17:17:42 UTC 2022

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 
You should continue the simulation until you see convergence in the free 
energy profile. 

On Thursday, August 25, 2022 at 10:10:01 PM UTC+5:30 Marcella Iannuzzi 

> 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 
> 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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