[CP2K-user] [CP2K:15188] what section to ensure that the center of mass (COM) of the water slab remained at the origin of the coordinate system

[Thomas Kühne]

Dear Tyler, 

you may want to try COMVEL_TOL at MOTION / MD. 

Best, 
Thomas

> Am 22.04.2021 um 11:05 schrieb 冬tlyer <tsd19... at gmail.com>:
> 
> Dear users:
> 
> Recently, the system of one compound that resided at the slab interface was run on my computer. However, I found that the water slab always motion due to the AIMD simulation,  and I want to ensure the COM of the water slab remained at the origin coordinate. 
> 
> By searching in our group, the KIND HARMONIC may work in &MM section. But the &BAND and &BOND both have the keyword of KIND HARMONIC. The question is which section should I focus on. if I don't want to use &MM section, what else method to achieve this goal.
> 
> Thanks & Regards,
> Tyler
> 
> 
> 
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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
thomas... at upb.de
+49/(0)5251/60-5726

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