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Molecular Dynamics

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Basic Idea Solve Newton’s equations of motion Choose a force field (specified by a potential V) appropriate for the given system under study Decide a statistical ensemble to use, choice of boundary conditions; collect statistics of observables

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Commonly Use Force Fields Lennard-Jones Potential –For noble gas and generic fluids Tersoff, Brenner, Stillinger-Weber, 3-, 4- body potentials –For C, Si, Ge, … AMBER, CHARMM, GROMOS, MM4, etc –For biomolecules GULP, DFT codes, etc

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Example of potential used in biomolecular modeling

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Ensembles Micro-canonical Ensemble –Energy is fixed Canonical ensemble –Need to use “thermostat” to fix temperature Langevin dynamics Nosé-Hoover Generalized Langevin

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Langevin Dynamics How to correctly implement the white noise on computer?

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Nosé-Hoover Dynamics

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Generalized Langevin Σ is known as self-energy

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Observables, Statistics Equilibrium temperature (in micro-canonical ensemble) by equipartition theorem. Pressure of a fluid (for pair potential) Where d is dimension, F ij is the force acting on particle i from particle j.

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Transport Coefficients The diffusion constant can be computed through velocity correlation function

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Transport Coefficients Thermal conductivity can be computed through energy-current correlation using Green-Kubo formula; or nonequilibrium simulation by directly computing the energy current

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Textbooks on MD M P Allen & D J Tildesley, “Computer Simulation of Liquids,” (Oxford, 1987) D Frenkel & B Smit, “Understanding Molecular Simulation,” 2 nd ed (Academic Press, 2002) A R Leach, “Molecular Modeling, principles and applications” (Addison Wesley Longman, 1996)

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Tutorial Problem Set 12 Prove the pressure formula (required a great deal of knowledge of statistical mechanics).

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Byeong-Joo Lee Byeong-Joo Lee Dept. of MSE Pohang University of Science and Technology Atomistic.

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