AMBER Archive (2007)

Subject: AMBER: qm/mm ti

From: Ben Sattelle (ben.sattelle_at_postgrad.manchester.ac.uk)
Date: Fri Mar 02 2007 - 07:54:53 CST


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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