[CP2K:2726] Re: constraint/target

rupa shyam... at googlemail.com
Wed May 19 13:49:05 UTC 2010


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
>
> --
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group athttp://groups.google.com/group/cp2k?hl=en.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.




More information about the CP2K-user mailing list