ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We present a new analytical method to calculate free energies of molecules based on a high temperature expansion of an effective potential which is a function of the mean position and fluctuation of the coordinates of the molecule. We first introduce an effective potential Veff(x¯,β) which is a convex function of the mean position x¯ and whose sole minimum gives the free energy. Then, we define a convex effective potential Veff(x¯,Δ,β) which after variation over the mean fluctuation Δ yields Veff(x¯,β). We expand Veff(x¯,Δ,β) in a high temperature series. The first two terms of the series yield an effective diffused potential method to calculate free energies. The diffusion times are calculated via a variational principle. Besides free energies, the method yields an analytical annealing method for energy minimization. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.473277
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