[CP2K-user] [CP2K:17481] Re: How to define a plane thru its normal vector
Marcella Iannuzzi
marci.akira at gmail.com
Mon Aug 15 06:07:55 UTC 2022
Dear Alh.
1) If you define the plane through its normal vector, it is a fixed vector.
You could also use the definition of fixed points to assign fixed
coordinates in space that define the plane.
2) Being a colvar, some connection to the structural features of the atomic
system is required, otherwise it cannot have any effect on the simulation.
Regards
Marcella
On Monday, August 15, 2022 at 5:01:16 AM UTC+2 alh... at gmail.com wrote:
> Dear all.
>
> I am working on a metadynamics study. I want to define a collective
> variable as the distance from an atom to a plane. I have two questions:
> (1) one can define a plane by its normal vector, see
> CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / ANGLE_PLANE_PLANE / PLANE
> <https://manual.cp2k.org/cp2k-2022_1-branch_with_links/CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/ANGLE_PLANE_PLANE/PLANE.html#list_NORMAL_VECTOR>
> keyword
>
> NORMAL_VECTOR {Real} {Real} {Real}
> *Alternatively to 3 atoms/points one can define one of the two, planes by
> defining its NORMAL vector.*
>
> *my question*: since it's not a fixed vector, how to define a fixed plane?
>
> (2)the manual emphasizes that
> *"At least one plane must be defined through atoms."*
>
> *my question*: for what reason at least one plane must be defined thru
> atoms? why can't I define all planes thru normal vectors?
>
> Thanks!
> Alh.
>
--
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f7d542a0-898b-44e6-bf25-bd8a3120e7a7n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220814/9073bd2b/attachment-0001.htm>
More information about the CP2K-user
mailing list