Thermodynamic Cycle Without Turning Off Self-Interactions: Formal Discussion and a Numerical Example.
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ABSTRACT:
SUBMITTER: Mugnai ML
PROVIDER: S-EPMC3460648 | biostudies-literature | 2012
REPOSITORIES: biostudies-literature
Publications
Thermodynamic Cycle Without Turning Off Self-Interactions: Formal Discussion and a Numerical Example.
Journal of chemical theory and computation 20120725 9
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 acc ...[more]
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