CE 530 Molecular Simulation

Review

Free-Energy Perturbation

Distribution Functions

Interpretation

Generalized Insertion and Deletion

Distribution-Function Relations

Using the pH,pL Relation

Accuracy and Precision

Tail Contributions in FEP Calculations

Inaccuracy in FEP Calculations 1.

Inaccuracy in FEP Calculations 2.

Asymmetry of the Inaccuracy 1.

Asymmetry of the Inaccuracy 2.

Predicting Inaccuracy

Testing Inaccuracy Model

Knowing Your Inaccuracy

Test of Postulated Form 1.

Test of Postulated Form 2.

Precision of FEP Calculations 1.

Precision of FEP Calculations 2.

Precision of FEP Calculations 3.

Optimal Staging

Example Application

Example Results

Summary

Email: kofke@eng.buffalo.edu

Home Page: http://www.cheme.buffalo.edu/courses/ce530

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