CE 530 Molecular Simulation

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 (Voter’s Method)

Theory Behind Voter’s Method

Appealing Features of Voter’s Method

Summary

Email: kofke@eng.buffalo.edu

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

Download presentation source