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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jan 7 11:49:26 UTC 2015


have a look in the regtest directories, for example
is a classical simulation with fixed water molecules.


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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CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Pankaj Mishra 
Sent by: cp... at googlegroups.com
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 

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

Pankaj Mishra


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