Time step

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.

Multiple time steps[edit]

^[1]

RESPA[edit]

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

References[edit]

↑ 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

[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

Contents

Multiple time steps[edit]

RESPA[edit]

See also[edit]

References[edit]

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Time step

Multiple time steps[edit]

RESPA[edit]

See also[edit]

References[edit]

Navigation menu

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