Fixing a bond in DFT

[Ari Paavo Seitsonen]

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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