[CP2K-user] [CP2K:19893] Umbrella Samping in CP2K

[bijaya pathak]

Dear Thomas, 
Thank you so much for the suggestion. I'll look into it and try to carry 
out the simulation.
Sincerely 
Bijaya

On Sunday, February 11, 2024 at 3:24:37 PM UTC+5:30 Thomas Kühne wrote:

> Dear Bijaya, 
>
> I would suggest the usage of UMBRELLA_INTEGRATION. In that section 
> the IDs of the respective COLVAR defined in SUBSYS/COLVAR needs to 
> be provided, For more details in the method, I found the review of 
> Johannes 
> Kästner particularly valuable: https://doi.org/10.1002/wcms.66
>
> Best, 
> Thomas Kühne
>
> Am 10.02.2024 um 11:35 schrieb bijaya pathak <bijayap... at gmail.com>:
>
> Dear all, 
> Can anyone help me with how to carry out umbrella sampling in CP2K ? I 
> have done metadynamics previously but haven't tried Umbrella sampling. I 
> have an input file but i'm not sure if its correct. 
> My collective variable is center of mass to center of mass distance. 
> Thanks and regards
> Bijaya 
>
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