[CP2K:3392] BSK force field for silica

Teodoro Laino teodor... at gmail.com
Tue Aug 2 13:41:03 UTC 2011


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.


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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