[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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