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Free energy profiles

For a reaction coordinate q, we can define a probability distribution function according to

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Then, we define the free energy profile, tex2html_wrap_inline758 , to be

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Apart from the normalization of tex2html_wrap_inline760 by the partition function, Q, tex2html_wrap_inline760 , itself is a kind of partition function corresponding to a fixed value of the reaction coordinate. Thus, defining the free energy profile in terms of the log of tex2html_wrap_inline760 is analogous to defining the global free energy tex2html_wrap_inline768 .





Mark Tuckerman
Thu Mar 4 11:03:16 EST 1999