Time step: Difference between revisions
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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 for | 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== | ||
<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> | <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> | ||
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'''Related reading''' | '''Related reading''' | ||
*[http://dx.doi.org/10.1063/1.3493459 P. Faccioli "Molecular dynamics at low time resolution", Journal of Chemical Physics '''133''' 164106 (2010)] | *[http://dx.doi.org/10.1063/1.3493459 P. Faccioli "Molecular dynamics at low time resolution", Journal of Chemical Physics '''133''' 164106 (2010)] | ||
*[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)] | |||
[[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 ) is an important variable in molecular dynamics simulations. It is usually of the order of femto () seconds for simulations of flexible molecules.
Multiple time steps[edit]
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