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QCPE
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Main / Catalog / Section11
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QCMP068. ROK: Nonlinear Regression Optimization for
Kinetics
by L. S. Lobo and M. S. Lobo, Dept. de
Química, Universidade Nova de Lisboa, 2825
Monte Caparica, Portugal
ROK is a nonlinear regression program to
optimize the constants of a given kinetic
model to best fit experimental data. The
program combines 4th order Runge-Kutta
integration and direct search based on the
method of Powell. A choice of objective
function is available: least-squares or the
determinant criterion.
To run the program you need an IBM-PC with a
graphics adapter. AT&T 400 line and 3270 PC
are automatically recognized. The executable
ROK-D is included with 7 model systems.
Source code is also included, along with
documentation showing how to modify the
source to create new models.
The Borland Graphical Interface files (.BGI)
for Turbo Pascal (version 5.0) are included,
along with two auxiliary files WINDOWS.TPU
and INTERF.TPU.If one recompiles the
source, one must remember to recreate the
.TPU files and must use the .BGI files which
come with the version of the compiler they
are using.Thus, Borland Turbo Pascal
(version 4.0 or later) is required for proper
use of this system.
Borland Turbo Pascal (version 4.0 or later)
Lines of Code: 2098
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