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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