BSK force field for silica

[Nikita]

Hello Teo,

Thank you very much for your reply! Now I've got that! And could you
tell me how to convert K_e (?) (the unit of A coefficient) to eV?
Thank you very much in advance,
Nikita
On 2 авг, 17:41, Teodoro Laino <teodor... at gmail.com> wrote:
> Nikita,
>
> please have a look at the file: cp2k/tests/Fist/regtest-3/silicon_cluster.inp
>
> Check very carefully the numbers since the regtests are not setup in order to give meaningful results.
> Nonetheless, the idea on how to input the FF you mentioned is there.
>
> Regards,
> Teo
>
> On Aug 2, 2011, at 3:35 PM, Nikita wrote:
>
>
>
>
>
>
>
> > Dear CP2K users and developers,
>
> > I want to do a QM/MM dynamics of quartz, and maybe it's a trivial
> > question, nevertheless, I want to use BSK force field (http://
> > link.aps.org/doi/10.1103/PhysRevLett.64.1955) for doing that, but I
> > don't know how to set up this type of force field in the input file.
> > Could you please tell me how to do it?
>
> > Thank you very much in advance,
> > Nikita
>
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