Explicit reversible integrators for extended systems dynamics

Glenn Martyna; Mark E. Tuckerman; Douglas J. Tobias; Michael L. Klein

doi:10.1080/00268979600100761

Abstract

Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.

Keywords

IntegratorComputer scienceIsobaric processMolecular dynamicsIsothermal processDynamics (music)Applied mathematicsAlgorithmMathematicsComputational chemistryPhysicsChemistryThermodynamics

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Publication Info

Year: 1996
Type: article
Volume: 87
Issue: 5
Pages: 1117-1157
Citations: 1769
Access: Closed

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APA Style

                            
                                
                                    Glenn Martyna, 
                                
                                    Mark E. Tuckerman, 
                                
                                    Douglas J. Tobias
                                
                                et al.
                            
                            (1996). 
                            Explicit reversible integrators for extended systems dynamics. 
                            Molecular Physics
                            , 87
                            (5)
                            , 1117-1157.
                            https://doi.org/10.1080/00268979600100761
                        

Identifiers

DOI: 10.1080/00268979600100761