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

Thomas Kühne tku... at gmail.com
Tue Jan 5 19:54:14 UTC 2021

Ciao Diego, 

you may try to use a distance restraint. The former can be specified in FORCE_EVAL/SUBSYS/COLVAR 


> 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?
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d43c3f58-19b7-4983-b7de-2b1391fe4a38n%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/d43c3f58-19b7-4983-b7de-2b1391fe4a38n%40googlegroups.com?utm_medium=email&utm_source=footer>.

Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210105/cc53cfad/attachment.htm>

More information about the CP2K-user mailing list