Subject: Kinetic Simulation Software

From: <[email-masked]>
Date: Mon, 17 Apr 1995 10:31:50 -0500 (CDT)

Hi,

	A colleague of mine at U Memphis is trying to solve simultaneuous
ordinary diff eqs such as you would find in kinetics.
 
Below is his sample description.

############################################################################
I am trying to solve simultaneously the following ODEs:

  dY/dt = k1.X - k2.Y + K3.X.Y - K4.X.Z + K5.Y.Z + K6.X.W - K7.Y.W + K8.Y^2 -
          K9.Y.Z

  dZ/dt = K5.X.Z - K6.Y.Z + K9.Y.Z + K11.Y.Z - K12.Z^2 + K13.Y - K14.Z

  dW/dt = K7.X.W + K15.Z - K16.W + K17.W.Z + K19.Z.W - K20.W^2.

 X, Y, Z and W are all functions of t.
 k1, k2, k3, k4, .......k20 are parameters to be estimated.
 constraints: k1, k2,.....are all positive and lie between 0 and 100.

 initial conditions can be assumed to be x(t=0) = 40, y(t=0)=z(t=0)=w(t=0)= 0.

sample data set:

	t  x   y   z   w
	1  50  5   2   1
	2  45  9   1   3
        3  60  6   2   5
        4  55  6   3   7
        5  50  8   3   10
        6  40  10  5   15
     	7  35  8   6   18
############################################################################

If anyone has any suggestions about software for carrying out such a task
we would be most appreciative.  

Tom Cundari

+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===
Thomas R. Cundari                         
Asst. Professor of Chemistry               
Computational Inorganic Chemistry Lab     
University of Memphis                     
Memphis, TN 38152                         
phone: 901-678-2629                       
fax:   901-678-3447                        
e-mail: [email-masked] 
http://www.memst.edu/chemistry/umchem.html
+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===

---

From: [email-masked] (C.S.RAMAN)
Date: Mon, 17 Apr 1995 12:42:45 -0500 (CDT)

> ordinary diff eqs such as you would find in kinetics.

My recommendation would be to go with KINSIM and FITSIM suite of
programs developed by Carl Frieden and associates.  It is very powerful
and I like it a lot with respect to ease of use and flexibility in
kinetic modelling.

Versions for Mac, PC and the SGI are available free of charge from
wuarchive.wustl.edu (via anon. FTP of course). I am including the
reference of a recent review which discusses the capabilities of these
programs at length:

FRIEDEN C.
NUMERICAL INTEGRATION OF RATE EQUATIONS BY COMPUTER - AN UPDATE.
TRENDS IN BIOCHEMICAL SCIENCES, 1994 APR, V19 N4:181-182.
Software Review.

This ftp site is very busy until the evening hours and I would strongly
recommend that you try ftp after 1900 hrs.

Cheers
-raman
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---

From: Oswaldo Rodrigues Leite Filho <[email-masked]>
Date: Mon, 17 Apr 1995 14:38:16 -0300 (GRNLNDST)

Try  http://gams.nist.gov/
There are a lot of math soft there.

Oswaldo Leite
<[email-masked]>

On Mon, 17 Apr 1995 [email-masked] wrote:

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