Cristin-resultat-ID: 405003
Sist endret: 21. oktober 2013, 12:12
Resultat
Vitenskapelig artikkel
2004

Can such long time steps really be used in dissipative particle dynamics simulations?

Bidragsytere:
  • Bjørn Hafskjold
  • Chee Chin Liew og
  • Wataru Shinoda

Tidsskrift

Molecular Simulation
ISSN 0892-7022
e-ISSN 1029-0435
NVI-nivå 1

Om resultatet

Vitenskapelig artikkel
Publiseringsår: 2004
Volum: 30
Hefte: 13-15
Sider: 879 - 885

Beskrivelse Beskrivelse

Tittel

Can such long time steps really be used in dissipative particle dynamics simulations?

Sammendrag

Commonly used time steps in dissipative particle dynamics (DPD) simulations are too large and lead to systematic errors in the computed properties. The main source of errors is the inaccurate integration of the conservative force. This error can be reduced to some extent by constructing a smoother force without any abrupt change at the cut-off distance, but the improvement is marginal. Alternatively, we tried smooth forces that also lead to the same conclusion. It is possible to find combinations of parameters for the random and dissipative forces that make errors cancel, but the combinations will depend on the system's thermodynamic state and on the particular force model. The only safe procedure is to use small time steps, i.e. comparable with those used in MD simulations. Alternatively, an improved integration algorithm should be used for the conservative force.

Bidragsytere

Bjørn Hafskjold

  • Tilknyttet:
    Forfatter
    ved Institutt for kjemi ved Norges teknisk-naturvitenskapelige universitet

Chee Chin Liew

  • Tilknyttet:
    Forfatter

Wataru Shinoda

  • Tilknyttet:
    Forfatter
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