[CP2K:5988] Re: Regarding to use Shake to fix bond for bulk water in DFT

[Pankaj Mishra]

Dear Juerg,

Thank you so much 

regards-
Pankaj 

On Wednesday, 7 January 2015 12:49:31 UTC+1, jgh wrote:
>
> Hi 
>
> have a look in the regtest directories, for example 
> tests/Fist/water512.inp 
> is a classical simulation with fixed water molecules. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
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> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: Pankaj Mishra 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 01/07/2015 12:31PM 
> Subject: [CP2K:5988] Re: Regarding to use Shake to fix bond for bulk water 
> in DFT 
>
> 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 / 
>                COLLECTIVE 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 
>
>
>
>
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