[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 tku... at gmail.com
Mon Jun 28 21:32:00 UTC 2021

Dear Tyler, 

you may want to try COMVEL_TOL at MOTION / MD. 


> 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
thomas... at upb.de

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