Multiple time step update schemes for dissipative particle dynamics
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Multiple time step update schemes for dissipative particle dynamics. / Jakobsen, Ask F.; Besold, Gerhard; Mouritsen, Ole G.
In: Journal of Chemical Physics, Vol. 124, No. 9, 094104, 13.03.2006.Research output: Contribution to journal › Journal article › Research › peer-review
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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
VL - 124
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
SN - 0021-9606
IS - 9
M1 - 094104
ER -
ID: 230977680