Warning: You are not logged in. Your IP address will be publicly visible if you make any edits. If you
log in or
create an account, your edits will be attributed to your username, along with other benefits.
The edit can be undone.
Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision |
Your text |
Line 1: |
Line 1: |
| {{Stub-general}} | | {{Stub-general}} |
| 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]]. | | The time-step is an important variable in molecular dynamics simulations. It is usually of the order of femto (<math>10^{-15}</math>) seconds. |
| ==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>
| | A well known multiple time step method is the reversible reference system propagator algorithm (RESPA): |
| ====RESPA====
| | *[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)] |
| 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>. | |
| ==See also==
| |
| *[[Dissipative particle dynamics]]
| |
| ==References==
| |
| <references/>
| |
| '''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://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]] |