[CP2K:2726] Re: constraint/target

[rupa]

Hi Teo,
Thanks for the prompt reply. I am sorry for not being clear enough in
my last mail.
The section below I have used in my input that implies the target to
decrease from 1.8 to 1.0 Angstrom, but in trajectory file I find the
target fixed at 1.8 Å.
TARGET [angstrom] 1.8
TARGET_GROWTH [angstrom*fs^-1]  0.001
TARGET_LIMIT [angstrom] 1.0

But if I increase the target from 1.0 to 1.8 Angstrom, the section
below works fine.
TARGET [angstrom] 1.0
TARGET_GROWTH [angstrom*fs^-1]  0.001
TARGET_LIMIT [angstrom] 1.8

This implies, Target_limit > Target works, but not other way around.
I hope I am clear enough now.

Thanks
Rupa

On May 19, 3:27 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Rupa,
>
> the section you have posted:
>
>
>
> > &COLVAR
> >       &DISTANCE
> >        ATOMS 1 6
> >       &END DISTANCE
> >     &END COLVAR
> > &END SUBSYS
> > ******
> > &CONSTRAINT
> >     &COLLECTIVE
> >       COLVAR 1
> >       INTERMOLECULAR T
> >       TARGET [angstrom] 1.8
> >       TARGET_GROWTH [angstrom*fs^-1]  0.001
> >       TARGET_LIMIT [angstrom] 1.0
> >     &END COLLECTIVE
> >     &LAGRANGE_MULTIPLIERS ON
> >      COMMON_ITERATION_LEVELS 3
> >     &END LAGRANGE_MULTIPLIERS
> > &END CONSTRAINT
>
> tells only that you start from a constraint of 1.8 Angstrom and you
> increase the constraint of the TARGET_GROWTH amount, Until you reach a
> limit of 1.0 Angstrom (in your case the limit is already reached!).
>
> I don't see any problem in the input that you have posted. Maybe you
> should try to clarify better your problem.
>
> Teo
>
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