Regarding to use Shake to fix bond for bulk water in DFT

[Pankaj Mishra]

Dear All, 

Please someone reply if you have any clue about this. I will be very 
thankful . 

Thank you 

regards-
Pankaj Mishra

On Friday, 12 December 2014 17:22:33 UTC+1, Pankaj Mishra wrote:
>
> Dear all,
>
> I am trying to use shake for bulk simulation via DFT.  Suppose i am trying 
> to fix bond for water molecules, then how can i fix the  distance between 
> oxygen and hydrogen of water? I mean do i need to define bond for each 
> bonded atom pair separately for distance in  COLVAR ? Is there some way to 
> define molecule? For DFT calculation, i am just using atom ID (O or H) and 
> its positions in random order. I am trying with  CONSTRAINT 
> <http://manual.cp2k.org/cp2k-2_2-branch/CP2K_INPUT/MOTION/CONSTRAINT.html> 
> / COLLECTIVE 
> <http://manual.cp2k.org/cp2k-2_2-branch/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE.html> 
> but there are confusions, like how to define molecule as we don,t need to 
> give bond and angle information in CP2K for DFT calculation. Here i am 
> attaching my input file. I hope that will help you to understand my 
> problem.    
> I hope for some suggestions. 
>
> Thank you so much
>
> Regards 
> Pankaj Mishra
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150107/002e7895/attachment.htm>