[CP2K:6742] QMMM in cp2k

Teodoro Laino teodor... at gmail.com
Fri Jul 3 08:47:29 CEST 2015


Hello,

as long as you have a sufficiently good force-field for the slab you can do that.
In your specific case, it should be enough to have parameters that capture most of the interaction within that material.

Did you search in literature for available classical force-field for your slab material ?

Teo

> On 03 Jul 2015, at 07:35, Geng Sun <sungen... at gmail.com> wrote:
> 
> Hello everyone 
> 
>     I want to study  supported metal cluster using molecular dynamics.
> 
>     Here, the substrate is represented by a slab which is metal oxide, and the metal cluster is put on the surface of the slab.
> 
>     I want to use the QMMM to reduce the computational cost by  using the force field to describe the interaction of  the bottom layers of slab model. The upper layers of slab
>     and the metal atoms are left for DFT.
> 
>    Is that possible for CP2K to do the QMMM simulation in such case? If so, what is the most relevant parameters. 
> 
>    Thanks in advance !
> 
>    Geng Sun
>     
> 
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