[CP2K-user] Spherical Cell

Diego Gomez diego.... at gmail.com
Tue Jan 5 19:47:29 UTC 2021

I'm trying to run a gas phase cluster calculation in CP2K. I want to create 
an outside force to force water molecules that are in the simulation within 
a radius of a central ion. I want to create a spherical cell of a given 
radius λ, fix the ion in the center and then run QMMD using the waters.

Does anyone know how to create a spherical cell or a better way to impose 
this clustering constraint λ?
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