Time step

The time-step is an important variable in molecular dynamics simulations. It is usually of the order of femto ( $10^{-15}$ ) seconds for molecular simulations.

Multiple time steps

^[1]

RESPA

A well known multiple time step method is the reversible reference system propagator algorithm (RESPA) ^[2].

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

P. Faccioli "Molecular dynamics at low time resolution", Journal of Chemical Physics 133 164106 (2010)

[1] W. B. Streett, D. J. Tildesley and G. Saville "Multiple time-step methods in molecular dynamics", Molecular Physics 35 pp. 639-648 (1978)

[2] M. Tuckerman, B. J. Berne and G. J. Martyna "Reversible multiple time scale molecular dynamics", Journal of Chemical Physics 97 pp. 1990-2001 (1992)

[1]

[2]

Time step

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Multiple time steps

RESPA

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References

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Time step

Multiple time steps

RESPA

See also

References

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