[CP2K:1599] Constraints

Teodoro Laino teodor... at gmail.com
Thu Dec 4 10:39:48 UTC 2008

Dear Ilya,
The only constraints which work in GEO_OPT is fixed atom constraints.
All the rest are non-active.
If you use them as restraint, all of them work.

TARGET_GROWTH, for geo_opt works only for restraints, it's the  
increase rate per geo_step strting from TARGET.
For MD both support as restraint/constaint is offered.


Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com

On 4 Dec 2008, at 11:25, ilya <ily... at gmail.com> wrote:

> Dear all!
> I am trying to figure out how CP2K_INPUT / MOTION / CONSTRAINT /
> COLLECTIVE works. I have several questions.
> - If i do not specify TARGET value is it set to the value from initial
> coordinates? I am asking because i observe a slow change during
> geo_opt (TARGET_GROWTH is default (0.0)).
> - How does TARGET_GROWTH works. Is it an inc per GEO_OPT step from
> initial value to target? Or it is the grows of TARGET value? If so
> when does the target increments (after completing optimization for
> current target??)
> Thanks in advance.
> Ilya.
> >

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