[CP2K:4443] QMMM Periodic

mark ridd... at gmail.com
Tue May 28 14:19:49 CEST 2013


Hi Teo,
thaks for the answer. 



In both cases (PERIODIC or NON-PERIODIC) if your atoms leave the QM box you 
> are in trouble (unless the QM box is equal to the MM box - indeed there are 
> cases where one may want to have such  a setup).
>
> If your molecules are particularly mobile, or you plan to explore 
> nanoseconds of MD simulations, you should think to use the adaptive QMMM 
> for "solving" the issue of transforming QM <-> MM .. It's basically there.. 
> few people are using it, you can give it a try.. of course at your own risk 
> (and your own learning).
>
>
>  
In light of your answer I have another question: could the option NOCENTER 
prevent the escape of QM ? Because it centers the QM system every step 

Thank you very much 
Kind Regards

Marco
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