Summary

• FEP energy distributions provide detailed information regarding free-energy differences

• Relation between insertion and deletion distribution can be used to measure free-energy differences

• Distributions can be used to understand precision and accuracy of FEP calculations

• Insertion usually gives too-high value, deletion too low

  • but not equally so; deletion is much worse

• Formulated way to estimate inaccuracy using inaccurate data

• Both accuracy and precision strongly depend on entropy difference between states

• Can use precision analysis to optimize staged insertions

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