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.

SUBMITTER: Mugnai ML 

PROVIDER: S-EPMC3460648 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature