Lec17 (1) - in a non-physical state due to the initial...

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10.675 LECTURE 17 RICK RAJTER 1. Today Running Car-Parrinello Code MD/CP Eqs MD trajectories CP input, output, results 2. Car-Parrinello Initially, used to optimize the wave function and move nuclei at the same time. Uses a variety of solver algorhythms like velocity verlet CP equations use a Fctitious mass, that is the trick. In MD, there is a period of time, called ”equilibration time”, where the system is
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Unformatted text preview: in a non-physical state due to the initial input coordinate and velocity guesses put in by the user. After that, the system is equilibrated and useful measurements can then be taken on the system. B observable = 1 ( t ) dt t t Date : Fall 2004. 1...
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