Fixing a bond in DFT

Marco synerg... at
Fri May 23 23:33:13 UTC 2014


You can use the FIXED_ATOMS functionality. See link below:


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
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