Fixing a bond in DFT

[Pankaj Mishra]

Dear Ari and Marco,

Thank you so much. It was helpful.

with regards--

Pankaj

On Saturday, 24 May 2014 13:00:05 UTC+2, Ari Paavo Seitsonen wrote:
>
> Dear Pankaj Mishra,
>
>   You can do it during molecular dynamics using section
>
> CP2K_INPUT / MOTION / CONSTRAINT / COLLECTIVE
>
> and specifying it in
>
> CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR
>
>   During geometry optimisation ("GEO_OPT") it is not possible to 
> constraint a bond exactly, but one can work with RESTRAIN and make the 
> condition be _almost_ fulfilled.
>
>   The FIXED_ATOMS works only if the bond to be fixed is along one 
> Cartesian axis and the specific coordinate along the direction of the bond 
> can be fixed; this is usually not possible, but it depends on your system.
>
>     Greetings from Zurich,
>
>        apsi
>
> Le vendredi 23 mai 2014 11:17:44 UTC+2, Pankaj Mishra a écrit :
>>
>> Dear All,
>>
>> I am wondering whether it is possible to fix  a particular bond distance 
>> in molecule while using quickstep. 
>> For example: I have a H2O molecule and i want to fix 1 OH bond length to 
>> some particular value. Then treat the molecule with DFT (rather than MM 
>> with force field). 
>>
>> Please suggest if you have some idea.
>>
>> Thank you so much
>>
>>
>>
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