[CP2K:4443] QMMM Periodic
ridd... at gmail.com
Tue May 28 14:19:49 CEST 2013
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
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