[CP2K:698] Re: number of degrees of freedom and constraints/restraints

Teodoro Laino teodor... at gmail.com
Thu Feb 14 11:54:38 UTC 2008


sorry what you wrote is totally meaningless. If you use a colvar for  
of course, the value of the COLVAR will change (no reason why it  
should stay fixed).


Regarding the COLVAR:

On 14 Feb 2008, at 12:09, lml... at gmail.com wrote:

> Hi Teo,
> I try to use DISTANCE_POINT_PLANE as a COLVAR for metadynamics
> calculation. I fix XZ  for atoms in the plane, then I run
> metadynamics. The atoms in the plane  still can move. I am afraid that
> there is a bug.
> By the way, would you be so kind to add a new COLVAR: the hight of one
> atom ( coordination Z)?

First I don't understand what exactly you want: Coordinates as COLVAR?
What is "coordination Z" ?

Anyway, I'm afraid that what you want to do has a tiny bug.. COLVARs  
are internal
coordinates. Using absolute coordinates has no meaning since the  
would be totally translational invariant.
I will try to be more clear: X,Y or Z coordinates cannot be COLVARs.


> Thanks a lot!
> Limin
> >

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