[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.

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
> <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.

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