What is the relation between Ea and S in the Lennard-Jones Equation?

Matt Jones jonesmat at ohsu.edu
Mon Jul 27 11:52:55 EST 1998


Hi all,

The Lennard-Jones equation, often used in defining interaction energies
in molecular modelling, expresses the Energy (E) in terms of the
separation between particles and some empirical constants: E = (A/r^12) -
(B/r^6).

I used this to model a very simple binding reaction, and got pretty
decent predictions that match experimental results. Now I'm trying to
understand how the E term is related to the thermodynamic enthalpy (H)
and entropy (S).  The E in Lennard-Jones has the same units as H
(kcal/mol for example), so is it only able to describe the enthalpic
component of the reaction? How do molecular modellers deal with
calculating the entropy of a simulated reaction?

Thanks,

Matt Jones



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