AMBER Archive (2009)
Subject: [AMBER] calculation of Pi-Pi interaction energy
From: Jacopo Sgrignani (sgrignani_at_cerm.unifi.it)
Date: Wed Apr 01 2009 - 07:24:28 CDT
in my opinion using MM is not the best choice to extimate the p-p
interaction, i would use something Quantum.
In Amber there are some semiempirical methods, maybe you can use one of
these, but preliminary you need to evaluate the best methods for p-p
To extimate the p-p interactions maybe you can do something like alanine
scanning, you can do this using MM (or also QM, in this case you can use
simple models of the binding site).
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