CE 530 Molecular Simulation
Free-Energy Calculations
Ensemble Averages
Ensemble Volumes
Reference Systems
Hard Sphere Chemical Potential
Free-Energy Perturbation
Chemical potential
Widom’s Method. API
Widom’s Method. Java Code
Deletion Method
Other Types of Perturbation
General Numerical Problems
Staging Methods
Example of Staging Method
Multiple Stages
Non-Boltzmann Sampling
Thermodynamic Integration 1.
Thermodynamic Integration 2.
Thermodynamic Integration Example
Parameter Hopping. Theory
Parameter Hopping. Implementation
Summary
Email: kofke@eng.buffalo.edu
Home Page: http://www.cheme.buffalo.edu/courses/ce530
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