Hi,
I’d like to perform single point energy calculations at the SCC-DFTB level
of theory on a small organic molecule. What is the most efficient way to do
this in amber? I just need the energy. I’d like to do it in amber because I
want to see if the amber-specific parameter for the DFTB method meet my
needs.
Thanks,
Anthony
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Received on Mon Mar 25 2019 - 06:00:03 PDT
