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Treatment of oscillations in classical molecular dynamics

Skeel, R (Purdue)
Tuesday 03 July 2007, 14:00-15:00

Seminar Room 1, Newton Institute


Atomic oscillations present in classical molecular dynamics (MD) restrict the step size that can be used. These oscillations are decidedly nonlinear, and there is only a modest separation of temporal scales. For reasons to be explained, amplitudes of the highest frequency oscillations are small, and, hence, MD is an example of a (mildly) stiff oscillatory problem. Actually, getting accurate trajectories is not usually the aim of MD; instead, time averages or time correlation functions are sought, and the implications of this are examined. Two techniques for lengthening the step size have found general use: multiple time stepping and bond-length constraints. Accuracy and stability of these techniques is discussed.

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