CE 530 Molecular Simulation
Review
Truncating the Potential
Radial Distribution Function
Radial Distribution Function. API
Radial Distribution Function. Java Code
Simple Long-Range Correction
Coulombic Long-Range Correction
Aside: Fourier Series
Fourier Series Example
Fourier Representation
Convergence of Fourier Sum
Observations on Fourier Sum
Fourier Transform
Fourier Transform Example
Fourier Transform Relevance
Review of Basic Electrostatics
Ewald Sum
Ewald Sum: Fourier 1.
Ewald Sum. Fourier 2.
Ewald Sum. Fourier 3.
Ewald Sum. Self Interaction 1.
Ewald Sum. Self Interaction 2.
Ewald Sum. Smearing Correction 1.
Ewald Sum. Smearing Correction 2.
Ewald Method. Comments
Summary
Email: kofke@eng.buffalo.edu
Home Page: http://www.cheme.buffalo.edu/courses/ce530
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