CE 530 Molecular Simulation
Review
Performance Measures
Rate of Convergence 1.
Rate of Convergence 2.
Occupancy Variance 1.
Occupancy Variance 2.
Example Performance Values
Heuristics to Improve Performance
Biasing the Underlying Markov Process
Example: Biased Insertion in GCMC
Insertion/Deletion Trial Move 1. Specification
Insertion/Deletion Trial Move 2. Analysis of Trial Probabilities
Insertion/Deletion Trial Move 3. Analysis of Detailed Balance
Biased Insertion/Deletion Trial Move 1. Specification
Biased Insertion/Deletion Trial Move 2. Analysis of Trial Probabilities
Biased Insertion/Deletion Trial Move 3. Analysis of Detailed Balance
Biased Insertion/Deletion Trial Move 4. Comments
Force-Bias Trial Move 1. Specification
An Aside: Sampling from a Distribution
Force-Bias Trial Move 2. Analysis of Trial Probabilities
Force-Bias Trial Move 3. Analysis of Detailed Balance
Force-Bias Trial Move 4. Comments
Association-Bias Trial Move 1. Specification
Association-Bias Trial Move 2. Analysis of Trial Probabilities
Association-Bias Trial Move 3. Analysis of Detailed Balance
Association-Bias Trial Move 4. Comments
Using an Approximation Potential 1. Specification
Approximation Potential 2. Analysis of Trial Probabilities
Approximation Potential 3. Analysis of Detailed Balance
Summary
Email: kofke@eng.buffalo.edu
Home Page: http://www.cheme.buffalo.edu/courses/ce530
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