Multiple time-step methods in molecular dynamics

Abstract

A new method for molecular dynamics computer simulations, called the multiple time-step (MTS) method, is described, in which two or more time steps of different lengths are used to integrate the equations of motion in systems governed by continuous potential functions. With this method computing speeds have been increased by factors of three to eight over conventional molecular dynamics methods in simulations of monatomic and polyatomic fluids, with only marginal increases in computer storage.

Keywords

Polyatomic ionMonatomic ionMolecular dynamicsDynamics (music)Computer scienceStatistical physicsPhysicsMoleculeComputational chemistryChemistryQuantum mechanics

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Publication Info

Year: 1978
Type: article
Volume: 35
Issue: 3
Pages: 639-648
Citations: 214
Access: Closed

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APA Style

                            
                                    William B. Streett, 
                                
                                    Dominic J. Tildesley, 
                                
                                    G. Saville
                                
                            (1978). 
                            Multiple time-step methods in molecular dynamics. 
                            Molecular Physics
                            , 35
                            (3)
                            , 639-648.
                            https://doi.org/10.1080/00268977800100471

Identifiers

DOI: 10.1080/00268977800100471