Subject: Free energy calculations!

From: Pradipta Bandyopadhyay <[email-masked]>
Date: Thu, 13 Jan 2000 16:22:56 -0600 (CST)

hi everyone,
    What is the best way to calculate free energy from Monte Carlo simulation?
 I know there are several recipies for this but not sure which one is the
 best ( and easiest to calculate).
    Also, can anyone tell me a good reference to the calculation of potential
 of mean force ( which is also a free energy quantity)? Though the formula
 is simple I guess there are some numerical tricks to make it work. Thanks.
                                                                  Pradipta 
-- 
               *****************************************
               *   Dr. Pradipta Bandyopadhyay          *
               *   Department of Chemistry             *
               *   Iowa State Unievrsity               * 
               *   Ames, IA 50011                      *
               *   e-mail: [email-masked]  *
               *   URL: http://www.msg.ameslab.gov/    *
               *        Group/pradipta/index.html      * 
               *****************************************

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