Umbrella Samping in CP2K

[bijaya pathak]

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

[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

Best, 

Thomas Kühne

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[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