|
293. MSIM4: Stochastic Mechanism Simulator
by D. L. Bunker, Department of Chemistry, University of California, Irvine, California 92664 and F. A. Houle, Department of Chemistry, California Institute of Technology, Pasadena, California 91125 This program, given rate constants and a mechanism, simulates concentrations vs. time by a stochastic method that avoids the numerical solution of differential equations. Temperature and pressure may be allowed to vary if desired. The program has been designed for minimal familiarity with computing procedures and can either be treated as a black box or have any selection of its default parameters overridden. The manual includes a brief introduction to simulation, with examples from organic chemistry. The random number propagator (more universal than the one distributed with QCPE 273) can be detached and used for other purposes. FORTRAN IV Lines of Code: 925 Recommended Citation: D. L. Bunker and F. A. Houle, QCPE 11, 293 (1976). |