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• W2012507976 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." @default.
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• W2012507976 date "2012-08-09" @default.
• W2012507976 modified "2023-10-17" @default.
• W2012507976 title "Thermodynamic Cycle without Turning Off Self-Interactions: Formal Discussion and a Numerical Example" @default.
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• W2012507976 doi "https://doi.org/10.1021/ct3003817" @default.
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