Efficient step size selection for the tau-leaping simulation method
Abstract
The tau-leaping method of simulating the stochastic time evolution of a well-stirred chemically reacting system uses a Poisson approximation to take time steps that leap over many reaction events. Theory implies that tau leaping should be accurate so long as no propensity function changes its value "significantly" during any time step τ. Presented here is an improved procedure for estimating the largest value for τ that is consistent with this condition. This new τ-selection procedure is more accurate, easier to code, and faster to execute than the currently used procedure. The speedup in execution will be especially pronounced in systems that have many reaction channels.
- Publication:
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Journal of Chemical Physics
- Pub Date:
- January 2006
- DOI:
- Bibcode:
- 2006JChPh.124d4109C
- Keywords:
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- 82.20.Db;
- 82.30.-b;
- Transition state theory and statistical theories of rate constants;
- Specific chemical reactions;
- reaction mechanisms