Free-energy calculations - Theoretical Biophysics Group

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Free-energy perturbation calculations The perturbation formalism If the kinetic term cancels out, ∆A = − 1 β ln〈exp (−β∆U)〉0 excess Helmholtz free energy of the solute over that in the ideal gas. Simplification true for any two systems of particles with the same masses. If masses differ, additional term due to the change in the kinetic energy. Chris Chipot Free-energy calculations
8 WIDOM (1963) Free-energy perturbation calculations The perturbation formalism Reversing the reference and the target systems, ∆A = 1 β ln〈exp (β∆U)〉1 Although forward and backward expressions are formally equivalent, their convergence properties may be different. 8 Preferred direction to carry out the required transformation between states. Chris Chipot Free-energy calculations
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Good practices Free-energy perturba
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References BENNETT, C. H. (1976): E
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References KARLSSON, R.;LARSSON, A.
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Free-energy calculations - Theoretical Biophysics Group

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