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ME 346B: Introduction to Molecular Simulations

Algorithms of molecular simulations and underlying theories. Molecular dynamics, time integrators, modeling thermodynamic ensembles (NPT, NVT), free energy, constraints. Monte Carlo simulations, parallel tempering. Stochastic equations, Langevin and Brownian dynamics. Applications in solids, liquids, and biomolecules (proteins). Programming in Matlab.
Last offered: Spring 2019
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