[CP2K-user] [CP2K:16996] Re: Metadynamics using cp2k with CNs as CV

[Meili Liu]

Dear Marcella,

Thanks very much for you opinions. I checked the structures and monitored 
the dynamics of the CN. Firstly, structures look normal.
but the changes of bridge-Oxygen are very fast that like what you said 
(from 2 to 0  during less than 0.5ps). I don't understand why is it
so fast? and I want to make sure how to know the value of 1.36 eV for the 
height of the hill? 

Many thanks, 
Meili


在2022年5月17日星期二 UTC-4 03:54:29<Marcella Iannuzzi> 写道：

>
>
> Dear Meili
>
> This is the value calculated from the definition of COLVAR in the input 
> and from the coordinates.
> Have you check the structure, apparently the defined CN is at the 
> beginning larger than two, but it quickly goes to zero (in less than 0.5 ps)
> and there it remains. You should be able to identify the corresponding 
> structural change.
> Have you monitored the dynamics of the CN? 
> I cannot judge whether  this is the correct behaviour or whether the CN is 
> correctly defined. 
> For sure it is not optimal to run MTD with only one CV. Moreover hills are 
> spawned every 7.5 fs and the height of the hill is 1.36 eV, which is a lot. 
> Probably something went wrong in the sampling. 
>
> Regards
> Marcella
>  
>
> On Monday, May 16, 2022 at 7:35:11 PM UTC+2 meilil... at gmail.com wrote:
>
>> Dear all,
>>
>> I am a newer, I learn to use cp2k to run metadynamics with one CV (Si 
>> atom coordinated with bridge-Oxygen), When I analyzed the FES, I don't 
>> understand the phenomenon that CN is 0 (showed in fig. 1, and second list 
>> in fes_2.5ps.dat), it is not consistent with my structures (3 Si-O(bridge 
>> Oxygen)). And the attached are my input file and fes_2.5ps.dat (obtained 
>> from graph.popt -ndim 1 -ndw 1 -file Meta_CV_5000.restart -cp2k). Could 
>> someone give me any suggestions ?
>> Thanks a lot.
>>
>> Best,
>> Meili
>>
>>
>>
>>
>>
>>

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