[CP2K:3394] Re: BSK force field for silica

[Teodoro Laino]

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
>> 
>>> --
>>> You received this message because you are subscribed to the Google Groups "cp2k" group.
>>> To post to this group, send email to cp... at googlegroups.com.
>>> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
>>> For more options, visit this group athttp://groups.google.com/group/cp2k?hl=en.
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
>