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

[Diego Gomez]

Thomas,

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 
guidance.

Thank you,
Diego

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 
> FORCE_EVAL/SUBSYS/COLVAR 
> and the latter enforced via MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT. 
>
> Greetings, 
> TDK
>
> 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
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> td... at mail.upb.de
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