I'm an absolute beginner of MD simulation, and have very simple and
basic questions. I'm planning to run QMMM MD simulation (Amber10), and
I'm wondering what kind of information I can get as a result of QMMM
calculation other than the trajectory, total energy, etc. (I'm thinking
of AM1 or dftb for QM part)
Can I get the information such as molecular orbital coefficients(c_ij)
and eigenvalues? If so, what's the option for writing this? Thank you
very much.
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Received on Tue Jul 07 2009 - 18:07:08 PDT
