Fixing a bond in DFT

[Marco]

Hello,

You can use the FIXED_ATOMS functionality. See link below:

http://manual.cp2k.org/cp2k-2_4-branch/CP2K_INPUT/MOTION/CONSTRAINT/FIXED_ATOMS.html

Regards,
Marco

On Friday, May 23, 2014 5:17:44 AM UTC-4, Pankaj Mishra wrote:
>
> 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
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140523/11b2bd9b/attachment.htm>