From: David A. Case <>
Date: Wed, 31 Mar 2004 11:07:17 -0800

On Mon, Mar 29, 2004, Miguel de Federico wrote:
> I would like to do a rather basic question... Could any body suggest me some
> literature about Thermodynamic Integration method for evaluating free energy
> differences? Is there any comparison between Window Growth and Thermodinami
> Integration?

There is lots of literature on this subject, and you should carefully read
the section called "Choices affecting free energy calculations" of the (Amber
7 and earlier) Users' Manual.

I think that in almost every case, thermodyanmic integration is the method
of choice for "alchemical" changes. This is in fact the only method supported
in current versions of Amber.

....hope this helps...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Mar 31 2004 - 20:53:00 PST
Custom Search