ON ALGORITHMS FOR BROWNIAN DYNAMICS COMPUTER SIMULATIONS
Institute of Molecular Physics, Polish Academy of Sciences,
Smoluchowskiego 17/19, 60-179 Poznań, Poland
DOI: 10.12921/cmst.1998.04.01.35-42
OAI: oai:lib.psnc.pl:490
Abstract:
Several Brownian Dynamics numerical schemes for treating stochastic differential equations at the position Langevin level are analyzed from the point of view of their algorithmic efficiency. The algorithms are tested using model colloidal fluid of particles interacting via the Yukawa potential. Limitations in the conventional Brownian Dynamics algorithm are shown and it is demonstrated that much better accuracy for dynamical and static quantities can be achieved with an algorithm based on the stochastic expansion and second-order stochastic Runge-Kutta algorithms. Mutual merits of the second-order algorithms are discussed.
References:
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[11] H. LSwen, Phys. Rev. Lett., 72, 424 (1994); J. Chem. Phys., 100, 6738 (1994),
Several Brownian Dynamics numerical schemes for treating stochastic differential equations at the position Langevin level are analyzed from the point of view of their algorithmic efficiency. The algorithms are tested using model colloidal fluid of particles interacting via the Yukawa potential. Limitations in the conventional Brownian Dynamics algorithm are shown and it is demonstrated that much better accuracy for dynamical and static quantities can be achieved with an algorithm based on the stochastic expansion and second-order stochastic Runge-Kutta algorithms. Mutual merits of the second-order algorithms are discussed.
[1] D. L. Ermak, J. Chem. Phys., 62, 4189 (1975).
[2] D. L. Ermak, J. A. McCammon, J. Chem. Phys., 69, 1352 (1979).
[3] E. Helfand, J. Chem. Phys., 69, 1010 (1978).
[4] A. Iniesta, J. Garcia de la Torre, J. Chem. Phys., 92, 2015 (1990).
[5] R. L. Honeycutt, Phys. Rev. A 45, 600 (1992).
[6] W. F. van Gunsteren, H. J. C. Berendsen, Molec. Phys., 45, 637 (1982).
[7] X. Y. Chang, K. F. Freed, Chem. Engin. Science, 49, 2821 (1994).
[8] R. J. A. Tough et al., Molec. Phys., 59, 595 (1986).
[9] A. Greiner, W. Strittmatter, J. Honerkamp, J. Stat. Phys., 51, 95 (1988).
[10] W. Hess, R. Klein, Adv. Phys., 32, 173 (1983).
[11] H. LSwen, Phys. Rev. Lett., 72, 424 (1994); J. Chem. Phys., 100, 6738 (1994),
