QM/MM with isolated QM box

shihao shi... at gmail.com
Tue Feb 23 21:22:08 CET 2010


> The reason I didn't use the periodic and decoupling recoupling scheme
> is that the QM region should be isolated and should interact with its
> images.

Oh, typo here.  The QM region shouldn't interact with its images
(because those interactions will be unreal).

Shihao



More information about the CP2K-user mailing list