Subject: Re: CCL:Program to calculate con vs time

From: David J Giesen <[email-masked]>
Date: Fri, 18 Jan 2002 08:32:40 -0500

Thank you to all that replied to my request for programs to calculate
concentration vs time given a set of rate constants and initial
concentrations.

Numerous people pointed me to the free download of the CKS program
distributed by IBM - http://www.almaden.ibm.com/st/msim/ (that's the
QCPE program I mentioned in my original note as 'MSIMPC').  CKS is a
nice, simple program with a GUI that works quite well.  Thanks go to
Steve Cabaniss <[email-masked]>, Geoff Hutchison
<[email-masked]>, and Sergio Emanuel Galembeck
<[email-masked]>.

There is a graphical user interface for Kinsim and Fitsim call KinTekSim
that is distributed for free by KinTek Corp at
http://www.kintek-corp.com/kinteksim.htm  Thanks to George Douglas
Markham <[email-masked]> for the tip and assistance in getting the
thing running.  KinTekSim appears to be very powerful and flexible, but
I've found the interface to be just a bit flaky at times.  But hey, it
is free!

Dave Price <[email-masked]> was kind enough to e-mail me the
Gear program, which also does this.  Thanks Dave!

Alimet Ozen <[email-masked]> suggested the commercial program
ChemKin (http://www.chemkin.com).

Finally, I also found the program Gepasi
(http://gepasi.dbs.aber.ac.uk/softw/gepasi.html).  It is written by
biochemists for biochemists (and thus is capable of dealing with much
more complex kinetic problems than our comparably simple work).  Of all
the programs, this has the slickest interface and most options for
computing kinetics.  It also appears to be quite stable.

In the end, we're either going with CKS or Gepasi, depending on whether
simplicity or flexibility/slick GUI arguments win the day.

Thanks again, all!

Dave

David J Giesen wrote:
> 
> Is anyone aware of a non-commercial computer program available to
> calculate concentration versus time for a series of reactions with known
> rates and known initial conditions?
> 
> I am aware of Kintecus in the CCL archives and http://www.kintecus.com
> (very nice, but too expensive), Kinsim from
> http://www.biochem.wustl.edu/cflab/message.html (works just fine, but I
> was hoping for a bit better interface), and MSIMPC from QCPE
> http://qcpe.chem.indiana.edu (which I haven't tried as it costs too much
> just to get access).
> 
> That's all I was able to find with all my web and ccl archive searching
> tricks.  Any other suggestions?
> 
> Dave
> 

-- 
Dr. David J. Giesen
Eastman Kodak Company                           [email-masked]
2/83/RL MC 02216                                (ph) 1-716-58(8-0480)
Rochester, NY 14650                             (fax)1-716-588-1839