[CP2K:2727] Re: constraint/target

[Teodoro Laino]

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
>>
>> --
>> 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.