[CP2K:2725] constraint/target

Teodoro Laino teodor... at gmail.com
Wed May 19 15:27:32 CEST 2010


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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