md2011-03-note_Part_5

md2011-03-note_Part_5 - List of requirements for a MD...

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I List of requirements for a MD simulation algorithm: (a) Fast, low memory consumption (b) Allows using large Δ t (c) Produces correct trajectories (d) Satisfies the conservation laws for E and P , L (e) Is simple in form and easy to implement I NOTE: All of the above points are not equally important. I While the force calculation is the most time-consuming part of an MD run, the efficiency of the integration routines is of less concern than the ability to use a large Δ t . Notes
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I The accuracy of algorithms can be tested against simple test systems with analytic solutions – like the harmonic oscillator. I However, there is no algorithm which would produce correct trajectories for an infinite time. I In similar manner, any small perturbation will cause the computer-generated trajectory to differ from the true classical trajectory. I Fortunately, small deviations from exact trajectories are not critical for our calculation, as MD serves mainly two purposes: (1) We need essentially exact solution for the equations of
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.

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md2011-03-note_Part_5 - List of requirements for a MD...

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