AMBER: qm/mm ti

From: Ben Sattelle <ben.sattelle.postgrad.manchester.ac.uk>
Date: Fri, 2 Mar 2007 13:54:53 +0000

Dear list,

I wonder if it is recommended to implement TI within the semiempirical qm/mm
formalism in Amber9, specifically scc-dftb/ff03? I have some results, but no
calculations to benchmark against (only experimental observations).

Best wishes, Ben.
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Received on Sun Mar 04 2007 - 06:07:53 PST