BSK force field for silica

[Nikita]

Thank you very much, Teo!

Nikita

On 2 авг, 18:49, Teodoro Laino <teodor... at gmail.com> wrote:
> Convertion is done by cp2k if you specify the units in front of the digits.
> Teo
>
> On Aug 2, 2011, at 4:24 PM, Nikita wrote:
>
>
>
>
>
>
>
> > 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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