QMMM simluation in CP2K

[Rolf David]

Hi,

Hi,

You just have to expend the QM zone by adding the solvent molecule close to 
the substrate.

On Thursday, July 21, 2016 at 11:02:08 AM UTC+2, Conrad wrote:
>
> Hi Vivek,
>
> The procedure should be the same as for the urea example. 
>
> Have you a specific question about QMMM? 
> Perhaps you could attach an input to show what you have attempted so far, 
> please. These very open questions tend to get very few responses, so 
> perhaps try to detail which part in particular is difficult. 
>
> Best wishes,
> Conrad
>
>
>
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