CE 530 Molecular Simulation


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Table of Contents

CE 530 Molecular Simulation


Truncating the Potential

Volume-Scaling Moves

Rigid vs. Nonrigid Molecules

Molecule Coordinate Frame

Orientation 1.

Orientation 2.

Euler Angles

3D Rotation Matrix

Transforming Coordinates 1.

Transforming Coordinates 2.

Transforming Coordinates 3.

Transforming Coordinates 4.

Transforming Coordinates 5.

Integrating Over Momenta

Averages with Constraints 1.

Averages with Constraints 2.

Averages with Constraints 3.

Rotational Dynamics


Monte Carlo Rotations

Random Vector on a Sphere

Author: David A. Kofke

Email: kofke@eng.buffalo.edu

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

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