Multiple time step update schemes for dissipative particle dynamics

TY - JOUR

T1 - Multiple time step update schemes for dissipative particle dynamics

AU - Jakobsen, Ask F.

AU - Besold, Gerhard

AU - Mouritsen, Ole G.

PY - 2006/3/13

Y1 - 2006/3/13

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=34547139383&partnerID=8YFLogxK

U2 - 10.1063/1.2167645

DO - 10.1063/1.2167645

M3 - Journal article

C2 - 16526842

AN - SCOPUS:34547139383

SN - 0021-9606

VL - 124

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 9

M1 - 094104

ER -