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

Pankaj Mishra pkmis... at
Wed Jan 7 11:31:45 UTC 2015

Dear All, 

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

Thank you 

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 
> <> 
> <> 
> 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: <>

More information about the CP2K-user mailing list