Difference between revisions of "Time step"

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The time-step is an important variable in molecular dynamics simulations. It is usually of the order of femto (<math>10^{-15}</math>) seconds.
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The '''time-step''' (often written as <math>\delta t</math>) is an important variable in [[molecular dynamics]] simulations. It is usually of the order of femto (<math>10^{-15}</math>) seconds for simulations of [[flexible molecules]].
 
==Multiple time steps==
 
==Multiple time steps==
A well known multiple time step method is the reversible reference system propagator algorithm (RESPA):
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<ref>[http://dx.doi.org/10.1080/00268977800100471 W. B. Streett,  D. J. Tildesley and G. Saville "Multiple time-step methods in molecular dynamics", Molecular Physics '''35''' pp. 639-648 (1978)]</ref>
*[http://dx.doi.org/10.1063/1.463137    M. Tuckerman, B. J. Berne and G. J. Martyna "Reversible multiple time scale molecular dynamics", Journal of Chemical Physics '''97''' pp. 1990-2001 (1992)]
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====RESPA====
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A well known multiple time step method is the reversible reference system propagator algorithm ([[RESPA]]) <ref>[http://dx.doi.org/10.1063/1.463137    M. Tuckerman, B. J. Berne and G. J. Martyna "Reversible multiple time scale molecular dynamics", Journal of Chemical Physics '''97''' pp. 1990-2001 (1992)]</ref>.
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==See also==
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*[[Dissipative particle dynamics]]
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==References==
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<references/>
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'''Related reading'''
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*[http://dx.doi.org/10.1063/1.3493459 P. Faccioli "Molecular dynamics at low time resolution", Journal of Chemical Physics '''133''' 164106 (2010)]
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*[http://journal.kcsnet.or.kr/main/j_search/j_download.htm?code=B000413 Jong-In Choe and Byungchul Kim "Determination of Proper Time Step for Molecular Dynamics Simulation", Bulletin of the Korean Chemical Society '''21''' pp. 419-424 (2000)]
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[[category:molecular dynamics]]
 
[[category:molecular dynamics]]

Latest revision as of 16:55, 9 January 2014

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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.

Multiple time steps[edit]

[1]

RESPA[edit]

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

See also[edit]

References[edit]

Related reading