Harmonic Potentials

Ali RNAlo... at gmail.com
Thu Dec 20 00:15:50 CET 2007


Hey Teo,

Thanks for the push in the right direction. I did see that before but
noticed that one has to define a MOLECULE number to use the restraints
within COLLECTIVE which in turn requires reading a pdb file (I think).
I know I can convert my xyz file into a pdb but I am just curious if
there is a way to do it using the xyz file.

Ali

On Dec 19, 2:32 am, Teodoro Laino <teodor... at gmail.com> wrote:
> 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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