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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