CE 530 Molecular Simulation

Table of Contents

CE 530 Molecular Simulation

Histogram Reweighting

In-class Problem 1.

In-class Problem 1A.

In-class Problem 1A.

Histogram Reweighting Approach

In-class Problem 2.

In-class Problem 2.

In-class Problem 2.

In-class Problem 2A.

In-class Problem 3.

In-class Problem 3.

Reconciling the Data

In-class Problem 4A.

Accounting for Data Quality

Histogram Variance

Variance in Estimate of W

Optimizing Weights

Optimizing Weights

Optimal Estimate

Calculating W

Calculating W

In-class Problem 7

In-class Problem 7

In-class Problem 7A.

Extensions of Technique

Email: kofke@eng.buffalo.edu

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

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