Fixing a bond in DFT

Ari Paavo Seitsonen Ari.P.S... at
Sat May 24 11:00:05 UTC 2014

Dear Pankaj Mishra,

  You can do it during molecular dynamics using section


and specifying it in


  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,


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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