constraint/target

[rupa]

Thank you very much Teo for the valuable suggestion, It was a problem
of version, now works after updating.


On May 23, 9:19 am, Laino Teodoro <teodor... at gmail.com> wrote:
> I have no idea what you do: is it so difficult to understand that  
> partial input files are useless?
> The syntax of the posted 3 lines looks correct.
> In attachment a test file that works.
>
> Triple check what you are doing : focusing mainly on understanding  
> what you really do.
> I suspect your system is exploding.
>
> Regards and good luck.
> Teo
>
>
>
> On 20 May 2010, at 16:44, rupa wrote:
>
> > Hi Teo,
> > I got little problem with "Target" again. After using -ve sign for
> > target growth (keywords below), I do get target limit 1.0 angstrom,
> > but in the 1st step itself and it remains at 1.0 for rest of the
> > steps. It does not depend on the step size. This is little strange for
> > me.
>
> >       TARGET [angstrom] 1.8
> >       TARGET_GROWTH [angstrom*fs^-1]  -0.0001
> >       TARGET_LIMIT [angstrom] 1.0
>
> > Please suggest.
> > Thanks
>
> > On May 19, 4:18 pm, rupa <shyam... at googlemail.com> wrote:
> >> 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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>
>  test_cns.tgz
> 122KViewDownload
>
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