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

[Marcella Iannuzzi]

Dear Diego

One can add an EXTERNAL_POTENTIAL acting only on a list of atoms.
Choosing the analytical form you can tune the range and the strength.
Something like 
C*(1-(1-(sqrt(x^2+y^2+z^2)/R0)**n)/(1-(sqrt(x^2+y^2+z^2)/R0)**m)) 
should work.

Kind regards
Marcella


On Tuesday, January 19, 2021 at 10:38:06 PM UTC+1 die... at gmail.com 
wrote:

> 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
>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>
>>
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