[CP2K:488] Harmonic Potentials

Teodoro Laino teodor... at gmail.com
Wed Dec 19 08:32:21 CET 2007


Hi Ali,

You mean a restraint?
Yes.. First define a COLVAR (BOND in your case) and then use this  
COLVAR as a CONSTRAINT/RESTRAINT.
Have a look, as a template, to the several files in cp2k/tests (and  
inner directories) grepping for
the &RESTRAINT section.

Cheers,
Teo

On 19 Dec 2007, at 02:11, Ali wrote:

>
> Dear CP2K Users,
>
> I am currently running and AIMD simulation (no MM system - just QM)
> using a certain basis set and potential.  Is there an easy way to add
> in a harmonic potential between specific atoms in my system? Do I have
> to define a "molecule" first? This is not a QM/MM system, so I was
> wondering if there was a convenient way to do this?
>
> Ali
> >




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