Table of Contents
CE 530 Molecular Simulation
Summary from Lecture 12
Limitations of Equilibrium Methods
Non-Equilibrium Molecular Dynamics
One (Disfavored) Approach
Linear Response Theory: Static
Example of Static Linear Response
Linear Response Theory: Dynamic 1.
Linear Response Theory: Dynamic 2.
Perturbation-Response Protocols
Synthetic NEMD
Phase Space
Diffusion: An Inhomogeneous Approach
Diffusion: An Inhomogeneous Approach
Self-Diffusion: Perturbation
Self-Diffusion: Response
Thermostatting
Shear Viscosity: Boundary-Driven Algorithm
Shear Viscosity: Boundary-Driven Algorithm
Shear Viscosity: Boundary-Driven Algorithm
Shear Viscosity: Boundary-Driven Algorithm
Lees-Edwards Boundary Conditions
Lees-Edwards Boundary Conditions
Lees-Edwards Boundary Conditions
Lees-Edwards Boundary: API
Lees-Edwards Boundary: Java Code
Limitations of Boundary-Driven Shear
DOLLS-Tensor Hamiltonian: Perturbation
DOLLS-Tensor Hamiltonian: Response
SLLOD Formulation
Application
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Author: David A. Kofke
Email: kofke@eng.buffalo.edu
Home Page: http://www.cheme.buffalo.edu/courses/ce530
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