Subject: thermodynamic integration

From: "Donald Keidel" <[email-masked]>
Date: Sat, 26 Oct 2002 18:06:50 -0700

Hello CCLers,

I am thinking of purchasing AMBER and using Gibbs to perform some thermodynamic integration techniques.  The manual, however, does not go into too much theory regarding the TI technique used in AMBER and in particular the equation that is actually integrated over the limits of lambda.  Does anyone know of a reference that may describe the technique and equation in more detail.  Also, does anyone know of research groups that may have developed their own code to perform TI calculations?  All responses are appreciated.  Thank you very much.

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Donald J. Keidel
University of California, Riverside
Department of Biochemistry and Molecular Biology
Riverside, CA 92521
phone:  (909) 787-5493
fax:  (909) 787-4434
[email-masked]
webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm