[CP2K:6742] QMMM in cp2k

Geng Sun sungen... at gmail.com
Fri Jul 3 08:21:27 UTC 2015


   The substrate for my model is Al2O3, which is ionic compound. This can 
be described by some classical force field.
   or more general Tersoff  style potentials

   I am a newbie using QMMM in CP2K.  Two things confused me:

   1)  What kinds of classical force field could be used in CP2K,
   2)  What's the different of   CP2K_INPUT 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT.html> / FORCE_EVAL 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html> / MIXED 
  and CP2K_INPUT <http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT.html> / 
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html> / QMMM 
        which one should I use ?

    Thanks again !


在 2015年7月3日星期五 UTC+8下午2:47:40,Teo写道:
> 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 <sung... at gmail.com <javascript:>> 
> 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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