Hello!
I'm doing a QMMM calculation for a drug molecule and protein and i want to know the effect of water for this process. So i want to set the QM region as the drug molecule, the binding site, and the waters whthin 4 anstroms arroud the drug. It's hard to put waters into QM region because waters are moving from this region and into this region.
So how to do QMMM calculation in this case?
Thanks for your any suggestion!
Best regards
Kexin CUI
05/10/2015
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Received on Wed Oct 07 2015 - 02:30:04 PDT
