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3. Optimization Methods for Molecular Modeling

3. Optimization Methods for Molecular Modeling. by Barak Raveh. Outline. Introduction Local Minimization Methods (derivative-based) Gradient (first order) methods Newton (second order) methods Monte-Carlo Sampling (MC) Introduction to MC methods Markov-chain MC methods (MCMC)

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Last Lecture:

Last Lecture:. The Peclet number, Pe , describes the competition between particle disordering because of Brownian diffusion and particle ordering under a shear stress. At high Pe (high shear strain rate), the particles are more ordered; shear thinning behaviour occurs and h decreases.

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3. Optimization Methods for Molecular Modeling

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