[CP2K-user] [CP2K:19891] Umbrella Samping in CP2K

[Thomas Kühne]

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 <https://doi.org/10.1002/wcms.66>

Best, 
Thomas Kühne

> Am 10.02.2024 um 11:35 schrieb bijaya pathak <bijayapathak85 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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