CE 530 Molecular Simulation
Review
Monte Carlo Simulation
Trial Moves
General Form of Algorithm
Monte Carlo in the Molecular Simulation API
Displacement Trial Move 1. Specification
Displacement Trial Move 2. Analysis of Transition Probabilities
Displacement Trial Move 3. Analysis of Detailed Balance
Displacement Trial Move 4a. Examination of Java Code
Displacement Trial Move 4b. Examination of Java Code
Displacement Trial Move 5. Tuning
Volume-change Trial Move 1. Specification
Volume-change Trial Move 2. Analysis of Transition Probabilities
Volume-change Trial Move 3. Analysis of Detailed Balance
Volume-change Trial Move 4. Alternative Formulation
Volume-change Trial Move 5. Examination of Java Code
Summary
Email: kofke@eng.buffalo.edu
Home Page: http://www.cheme.buffalo.edu/courses/ce530
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