title: Thermodynamic Cycle Without Turning Off Self-Interactions: Formal Discussion and a Numerical Example.
abstract: The efficiency and accuracy of thermodynamic cycle calculations are considered. It is rigorously shown that the energy of the mutated part (MP) need not be scaled in a thermodynamic cycle computed with dual topology. Hence, there is no need to scale to zero any of the self-interactions (i.e. the interactions involving only particles of the same MP) regardless of whether the MP is bound or not to the main system. This observation carries a promise to lower computational resources and increase accuracy. A numerical test of a complete thermodynamic cycle illustrates cost and accuracy considerations.
authors.affiliation: Department of Chemistry and Biochemistry, Institute for Computational Engineering and Sciences, University of Texas at Austin, 201 East 24  St. STOP C0200, Austin TX 78712-1229.
authors.forename: Mauro L
authors.initials: ML
authors.lastname: Mugnai
authors.forename: Ron
authors.initials: R
authors.lastname: Elber