Dear all:

I have some questions concerning the hybrid potential of the QM/MM
method in ADF2000. How does this method deal with the electrostatic
interactions between the QM and MM parts? Quantum mechanically or
molecular mechanically? If it's molecular mechanically, do we need to
give the point charges to the QM atoms? or ADF will calculate the QM
charges itself?

Thank you very much for any help!

Wenge

wengehan_at_scripps.edu
Received on 2000-08-22 01:36:19