ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The program OPKINE is presented for the study of reaction mechanisms and multicomponent analysis in dynamic conditions. This program is written in FORTRAN-77 for IBM 30/90 and VAX 8300 computers, and permits the simultaneous evaluation of both rate constants and initial reagent concentrations or, alternatively, rate constants and sensitivities. Up to 20 kinetic curves, with up to 400 points each, can be treated to evaluate up to 40 parameters. Integration of the system of differential equations is performed by means of the Runge-Kutta-Fehlberg method. OPKINE is provided with the Simplex, and modified versions of the Davidon-Fletcher-Powell and Gauss-Newton-Marquardt optimization methods. A Monte Carlo procedure to search for the seeds is also available. Simulated experiments have been used to check the performances of the program. Complex kinetic mechanisms and mixtures of a large number of analytes can be managed with good results.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540120302
