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

[Thomas Kühne]

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 <diego.... 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
tdku... at mail.upb.de
+49/(0)5251/60-5726

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