Fixing a bond in DFT

Pankaj Mishra pkmis... at
Fri May 23 09:17:44 UTC 2014

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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