Multiple time step update schemes for dissipative particle dynamics

The Journal of Chemical Physics
Ask F JakobsenOle G Mouritsen

Abstract

In dynamical simulations of coarse-grained models of soft matter in a solvent a considerable amount of the total simulation time is generically spent on updating the solvent particles, although their dynamics is in most cases not of primary interest. In order to speed up such simulations and as a consequence allow to extend them to cover larger system sizes, we propose and examine various multiple, specifically dual, time step update algorithms for dissipative particle dynamics simulations that are based on the velocity-Verlet scheme [Phys. Rev. 159, 98 (1967)]. Common to all update variants is that the solvent beads are updated with a lower frequency than the bonded interactions within the solute. As a test case we consider a coarse-grained model of a lipid bilayer in water. Our results demonstrate that a considerable saving of simulation time can be gained, while the obtained simulation data are within error brackets virtually identical to those obtained for the reference single time step update scheme.

References

Jan 4, 2001·Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics·G BesoldJ M Polson
Apr 20, 2005·The Journal of Chemical Physics·Ask F Jakobsen
Jun 11, 2005·The Journal of Chemical Physics·Ask F JakobsenGerhard Besold
Nov 30, 2005·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ask F JakobsenMatthias Weiss

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Citations

Feb 3, 2015·Journal of Computational Physics·Peng ZhangDanny Bluestein
Mar 13, 2009·Physical Chemistry Chemical Physics : PCCP·Teemu MurtolaMikko Karttunen
Apr 7, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Anuj Chaudhri, Jennifer R Lukes

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