Packet 9: Tossup 13

A form of this technique uses the WHAM method to analyze multiple rounds of umbrella sampling. P3M and a “particle mesh” method are used to solve for long-range interactions (15[1])in this technique. Using an algorithm named for Bussi, Donadio, and Parrinello avoids the “flying ice cube” effect (15[1])in this technique. Alder (15[1])and Wainwright first used this technique to study elastic collisions between hard spheres. This technique uses the (*) isothermal-isobaric ensemble to resemble lab conditions. It’s not related to computer graphics, but Verlet integration is used for calculations in this technique, which shows larger macromolecules using coarse-grained force fields in a box. (10[1])For 10 points, name this simulation technique in computational chemistry that numerically solves Newton’s equations of motion for a system of particles. (10[1])■END■ (10[1]0[3])

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