CE 530 Molecular Simulation
Review
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
Quaternions
Monte Carlo Rotations
Random Vector on a Sphere
Email: kofke@eng.buffalo.edu
Home Page: http://www.cheme.buffalo.edu/courses/ce530
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