CE 530 Molecular Simulation

3/28/00


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Table of Contents

CE 530 Molecular Simulation

Free-Energy Calculations

Ensemble Averages

Ensemble Volumes

Reference Systems

Hard Sphere Chemical Potential

Free-Energy Perturbation

Free-Energy Perturbation

Free-Energy Perturbation

Free-Energy Perturbation

Chemical potential

Widomís Method. API

Widomís 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

Author: David A. Kofke

Email: kofke@eng.buffalo.edu

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

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