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Chemical reaction kinetics modelling software needed

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Claude Errera

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Mar 4, 1992, 4:38:00 PM3/4/92
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Well, I already posted this in a few Mac groups, but the
only responses I got were from people who were interested
also, so I thought I'd try here.

We're looking for a Macintosh software package (or a
combination of packages) to investigate moderately
complex (10's of species), isothermal reaction kinetics.

Several features we need:

- the ability to parse reaction mechanisms to differential
rate equations (as Chemkin for PC's does)

- the ability to parse a "cartoon" of a dynamic system to
differential rate equations (as Stella does, but for more
complicated systems than Stella seems to be able to handle)

- the ability to solve differential equations for species
concentration vs. time given initial concentrations and
rate constants

- the ability to solve differential equations for best rate
constants given experimental concentration vs. time data

- the ability to perform sensitivity analysis of model
calculations

- that it is complimentary and compatible with other data
analysis software (like Igor)

It seems that enzyme kinetic modelling programs are too limited
for our uses. Are we asking too much? If nothing does specifically
what we are asking, would something like Mathematica be usable for
this kind of thing?

Any help you can give us would be much appreciated. Email is
probably better, and I can summarize if there's interest, but
feel free to post (I read these groups regularly-maybe too
regularly :)).

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