Packet 9: Tossup 13

A form of this technique uses the WHAM method to analyze multiple rounds of umbrella sampling. This technique uses (15[1])the AMBER package (15[1])to provide (15[1])parameter sets for generating one (15[1])construct. Using an (15[1])algorithm named for (15[1])Bussi, Donadio, and Parrinello (15[1])avoids the “flying ice cube” (15[1])effect in this technique. (15[2]-5[1])Alder and Wainwright first used this technique to (15[1])study elastic collisions (15[1])between hard spheres. This technique uses the (*) isothermal-isobaric ensemble to resemble (10[1])lab conditions. (10[1])It’s not related to computer graphics, but Verlet integration is used (10[1])for calculations in this technique, (10[1])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 (10[1])numerically solves Newton’s equations of motion (-5[1])for a system of particles. (10[1])■END■ (10[3]0[11])

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