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Thermodynamic Cycle Without Turning Off Self-Interactions: Formal Discussion and a Numerical Example
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 int...
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| Main Authors: | , |
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| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
2012
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| נושאים: | |
| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3460648/ https://ncbi.nlm.nih.gov/pubmed/23028265 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3003817 |
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