Time step
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The time-step (often written as \(\delta t\)) is an important variable in molecular dynamics simulations. It is usually of the order of femto (\(10^{-15}\)) seconds for simulations of flexible molecules.
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[edit] Multiple time steps
[edit] RESPA
A well known multiple time step method is the reversible reference system propagator algorithm (RESPA)
[edit] See also
[edit] References
- ↑ W. B. Streett, D. J. Tildesley and G. Saville "Multiple time-step methods in molecular dynamics", Molecular Physics 35 pp. 639-648 (1978)
- ↑ M. Tuckerman, B. J. Berne and G. J. Martyna "Reversible multiple time scale molecular dynamics", Journal of Chemical Physics 97 pp. 1990-2001 (1992)
Related reading
