[CP2K:5168] Fixing positions of multiple atoms with different constraints

[Rafael Soler-Crespo]

Dear Apsi,

Just for reference for future users of the code, yes, your solution indeed 
works.

Thanks for the tip!
Rafael

On Friday, April 11, 2014 11:50:27 PM UTC-5, Ari Paavo Seitsonen wrote:
>
> Dear Rafael,
>
>   Would it work like
>
>     &FIXED_ATOMS
>    LIST                                1 2 3 4
>    COMPONENTS_TO_FIX    XY
>     &END FIXED_ATOMS
>
>     &FIXED_ATOMS
>    LIST                                 5 6 7 8
>    COMPONENTS_TO_FIX    YZ
>     &END FIXED_ATOMS
>
> it with multiple &FIXED_ATOMS ... &END FIXED ATOMS sections?
>
>     Greetings,
>
>        apsi
>
>
> 2014-04-12 1:33 GMT+02:00 Rafael Soler-Crespo <raso... at gmail.com<javascript:>
> >:
>
>> Hi all,
>>
>> I am trying to do a calculation in which I fix the edges of a sheet 
>> (graphene) with different boundary conditions. The calculation is a 
>> geometry optimization. The left and right ends of the sheet are constrained 
>> to not move in the x direction. The top and bottom parts of the sheet are 
>> constrained to not move in the y direction. However, due to how the 
>> FIXED_ATOMS section works in CP2K I cannot create different constraints for 
>> each end of the sheet (in other words, I am forced to use a global 
>> constraint which I do not want). Does anyone know any way to get around 
>> this?
>>
>> For example, I would like to do:
>>
>>    LIST                                1 2 3 4
>>    COMPONENTS_TO_FIX    XY
>>    LIST                                 5 6 7 8
>>    COMPONENTS_TO_FIX    YZ
>>
>> However, the code won't let me do that (the keywords appear twice).
>>
>> Any help will be greatly appreciated.
>>
>> Thanks,
>> Rafael
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
>
> -- 
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P... at iki.fi <javascript:> / 
> http://www.iki.fi/~apsi/
>   Institut für Chemie der Universität Zürich
>   Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
>  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140501/9516bd95/attachment.htm>