[CP2K:2728] Re: constraint/target

rupa shyam... at googlemail.com
Wed May 19 16:18:08 CEST 2010


Thanks Teo, I shall try that.

On May 19, 3:50 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Arithmetics is based on sign!
> What about using a "-" in front of 0.001 ?
>
> Teo
>
>
>
> rupa wrote:
> > 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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