[CP2K-user] [CP2K:14489] Spherical Cell

Diego Gomez diego.... at gmail.com
Tue Jan 19 21:38:05 UTC 2021


I appreciate your response and after reading CP2K manual I absolutely agree 
with suggestion, however I am struggling with doing this operationally, do 
you happen to have an .inp file that you could show me or provide some 

Thank you,

On Tuesday, January 5, 2021 at 1:54:22 PM UTC-6 tkuehne wrote:

> Ciao Diego, 
> you may try to use a distance restraint. The former can be specified in 
> and the latter enforced via MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT. 
> Greetings, 
> Am 05.01.2021 um 20:47 schrieb Diego Gomez <die... at gmail.com>:
> 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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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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