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 Move3. 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 Move3. Analysis of Detailed Balance

Biased Insertion/Deletion Trial Move4. 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 Move3. Analysis of Detailed Balance

Force-Bias Trial Move4. Comments

Association-Bias Trial Move 1. Specification

Association-Bias Trial Move 2. Analysis of Trial Probabilities

Association-Bias Trial Move3. Analysis of Detailed Balance

Association-Bias Trial Move4. Comments

Using an Approximation Potential1. Specification

Approximation Potential 2. Analysis of Trial Probabilities

Approximation Potential3. Analysis of Detailed Balance

Summary

Email: kofke@eng.buffalo.edu

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

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