CE 530 Molecular Simulation

4/23/00


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Table of Contents

CE 530 Molecular Simulation

Look-Up Tables

Interpolation

Finding Neighbors Efficiently

Verlet List

Cell List

Cell List

Cell List

Cell List

Cell Neighbor List: API

Cell Neighbor List: Java Code

Cell Neighbor List: Java Code

Parallelizing Simulation Codes

Limitations on Parallel Algorithms

Parallelizing Monte Carlo

Esselink Method

Esselink Method

Esselink Method

Esselink Method

Esselink Method

Esselink Method

Esselink Method

Some Results

Simulation of Infrequent Events

Transition-State Theory

Parallel Replica Method (Voterís Method)

Theory Behind Voterís Method

Appealing Features of Voterís Method

Summary

Author: David A. Kofke

Email: kofke@eng.buffalo.edu

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

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