QM/MM: MM box inside the QM box.

Shawn Yang shawn.yan... at gmail.com
Mon Sep 26 15:33:03 UTC 2016


Hi all,

I am planning to design a calculation that has QM water box outside and MM 
molecules inside. 

However, in this case, the cell size in both &QMMM and &SUBSYS sections 
will be same... So I don't know how to point out the size of my MM box. 

Could you please tell me is it possible to set up simulations like this? If 
so can I do the PBC?

Many thanks for your help!

Best,
Shawn
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