From OSELLA@ch.unito.it  Thu Dec  2 04:52:22 1993
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Date:    Thu, 2 Dec 1993 10:46:37 +0100 (WET)
From: OSELLA@ch.unito.it (The Mad Al-Chemists Group)
Message-Id: <931202104637.5fe@ch.unito.it>
Subject: Re: Electrolytic Processes
To: poehlmann@rus.uni-stuttgart.de, chemistry@ccl.net
X-Vmsmail-To: SMTP%"poehlmann@rus.uni-stuttgart.de"


Dr. Heinz asks:

>Hello all,
>does anybody know of simulation programs dealing with electrolytic
>processes, maybe including also diffusion effects and fluid flow
>components ?
>Any comments/help welcome.
>Heinz
>
> .-------------------------------------------------------------------------.
> | Dr. Heinz W. Poehlmann                     Regionales Rechenzentrum     |
> | Computational Chemistry & Visualization    der Universitaet Stuttgart   |
> | e-mail: poehlmann@rus.uni-stuttgart.de     Allmandring 30               |
> | phone: (49)-711-685-5992                   D-70550 Stuttgart            |
> | fax:   (49)-711-6787626                    Germany                      |
> '-------------------------------------------------------------------------'

I post the reply to CCL because it could be of general interest (I hope!).
I have write my own "Electrochemical Simulation Package" (ESP). I don't know
if it can be a good answer for you, since "Electrolytic processes"
sentence is quite general.
   Feature of ESP:
- perform both Cyclic Voltammetry (CV) and Square Wave Voltammetry (SWV)
  as "digital" (staircase rather than continuous).
- you can combine Redox and Chemistry (homogeneous chemistry reactions
  between any species is allowed) to get any mechanism you want.
- maximum of 10 Redox characterized by heterogenous rate constant (Ke), electron
  transfer coefficient (a), thermodynamic reduction potential (E).
- maximum of 10 Chemistry like as:    a + b <==> c + d       (Kf and Kb used)
  Fourth order Runge-Kutta integration is used.
- Fast C-code to perform Diffusion of all species (expanding space grid
  is used).
- graphics visualization enclosed (in real time)
- Best fitting of experimental data enclosed (by using the simplex algorithm).
  Optimizable parameters: E, Ke, a, Kf, Kb, Concentrations (C), Diffusion
  coefficients (D).

ESP is written by electrochemistry (me) that use the EG&G model 270
potentiostat. ESP user interface is projected especially for who use such a
potentiostat, since many experimental parameters in ESP are the same of
EG&G 270. Nevertheless it can be used by others non-EG&G users via ASCII.
I must say that I get some ideas from CVSIM, a Turbo Pascal program by
Professor David Gosser(New York) (D.K.Gosser, F.Zhang, Talanta, 38 (1991) 715.)


Work is still in progress, so I can't guarantee anything.
ESP is written in Borland Turbo C++ 3.0, for IBM-PC compatibles having
colour VGA, 286/287 or higher. I'll publish it together with experimental work.
At the moment, the manuscript is in preparation. More work
is needed; many improvements should be done, and many bugs corrected,
and, of course, I need the time that I haven't :-)
So, for who interested in ... living dangerously I can send by mail (by means of
uuencode/uudecode facility) upon request, a very preliminar version of ESP.


	Regards,
	 Carlo

--------------------------------------------------------------------------------
Dr. Carlo Nervi, (c/o Prof. Osella)
Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali,
via P. Giuria 7, 10125 Torino, ITALIA.
Phone: (Italy) 11 6707508
Fax  : (Italy) 11 6690957
Internet: osella@silver.ch.unito.it
--------------------------------------------------------------------------------

From wgalazka@chem.uw.edu.pl  Thu Dec  2 07:52:24 1993
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	id AA19655; Thu, 2 Dec 93 12:53:38 +0100
Organization: 	Department of Chemistry, University of Warsaw
Address: 	Pasteura 1, 02-093 Warsaw, Poland.
From: "Wojciech Galazka" <wgalazka@chem.uw.edu.pl>
Date: Thu, 2 Dec 93 12:56:47 CST
Message-Id: <267.wgalazka@zoolook.chem.uw.edu.pl_POPMail/PC_3.2.3_Beta_2>
X-Popmail-Charset: IBM 8-Bit
To: Chemistry@ccl.net
Subject: Re domain error on IBM-PC


>Dear netters!
>
>I tried to compile react2 by Mike Whitbeck, a program to simulate
>chemical reaction kinetics on a 486DX33 using Borland C 2.0
>The package is available on our kekule-server.
>The compilation is done, but the program runs into a floating-point
>domain error. A sample program to test the lsoda integrator (also in
>the package) fails with the same error.
>I think the problem has todo with machine dependent precision in variable-type
>specification. Has anyone out there solved this problem? 
>Possibly someone is using the lsoda routines on a IBM PC. (React2 runs
>perfectly on a SUN Sparc 2!) Perhaps, DOS executables are alrady available?
>
>Thanks in advance for any help or comment!
>
>-Harry
>---------------------------------------------------------------
>Harald Lanig                 Institut fuer Physikalische Chemie
>                             Marcusstr. 9-11
>phone: +49(0)931-31-510      97070 Wuerzburg
>  fax: +49(0)931-57-849      Germany
>email: harry@phys-chemie.uni-wuerzburg.de
>---------------------------------------------------------------
>

 Borland C/C++ v 2.0 compiler has some mysterious bugs. Alhough some 
patches to this release of Borland's compilers is now available I suggest to
swutch to Borland C/C++ v 3.1 (or wait for a longer while to get the 4.0, 
the latest version with 32 bit compiler).
                Wojciech Galazka
////////////////////////////////////////////////////******************
//  Wojciech Galazka                              //                 *
//  Computer Center                               // Chemistry - yes *
//  Chemistry Department,  University of Warsaw   // Distorsions- no *
//  Pasteura 1, 02-093 Warsaw, Poland             //                 *
//   wgalazka@chem.uw.edu.pl                      //                 *
////////////////////////////////////////////////////******************             

From wgalazka@chem.uw.edu.pl  Thu Dec  2 07:54:16 1993
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Organization: 	Department of Chemistry, University of Warsaw
Address: 	Pasteura 1, 02-093 Warsaw, Poland.
From: "Wojciech Galazka" <wgalazka@chem.uw.edu.pl>
Date: Thu, 2 Dec 93 13:05:24 CST
Message-Id: <229.wgalazka@zoolook.chem.uw.edu.pl_POPMail/PC_3.2.3_Beta_2>
X-Popmail-Charset: IBM 8-Bit
To: Chemistry@ccl.net
Subject: Re Mopac files



> Dear netters!
>I have retrieved the MOPAC6 package from the CCL ftp server.
>When I tried to use it (after decompressing MOPAC6.tar.Z)
>it turned out that several files are missing,  namely
>mopac.csh, MOHELP, mnrsk3.key and paras.dat.  I guess that only
>mopac.csh is really necessary.  Is it so?  Does anybody know where
>I can get that file (or the entire package containing ALL the files)?
>I am using RS/6000 workstation under AIX (an IBM version of UNIX).
>
>Thank you very much in advance
>Moshe Olshansky
><olshansk@haifasc3.vnet.ibm.com>
>
I have the same problem some months ago. I got a message which I now resent 
below. Try these sites, there are sources for Mopac5.0, 6.0 
and all the remaining files you are looking for.

From ZPZCM@jazz.ucc.uno.edu Fri Sep  3 23:00:51 1993
Date: 03 Sep 1993 16:04:29 -0600 (CST)
From: "ZORAN P. ZDRAVKOVSKI" <ZPZCM@jazz.ucc.uno.edu>
Subject: mopac 6.0
To: wgalazka@chem.uw.edu.pl

Dear Wojciech,

	An archie search of mopac gave me the following "hits".  Hope it
helps, although I don't know about the legality of it.

$ archie -c mopac

Host cs.dal.ca

    Location: /comp.archives/sci.chem
           FILE -r--r--r--        648  Sep 22 1991  anonymous-ftp-download-of-mo
pac-6.0

Host extreme.cica.indiana.edu

    Location: /pub/pc/borland/d3/gen
           FILE -rw-r--r--       2419  May 13 01:24  memopack.zip

Host flubber.cs.umd.edu

    Location: /rec/newballistic
           FILE -rw-r--r--       3637  Mar 23 21:21  ammopac.lzh

Host www.ccl.net

    Location: /pub/chemistry
      DIRECTORY drwxr-xr-x        512  Feb 24 00:00  mopac_doc
    Location: /pub/chemistry/mopac_doc
           FILE -rw-r--r--     521604  Oct  7 1992  mopac6.doc
           FILE -rw-r--r--     494856  Nov 16 1992  mopac6.ps

Host minnie.zdv.uni-mainz.de

    Location: /pub1/chemie
           FILE -rw-r--r--     593021  Aug  6 1992  mopac.tar.Z
      DIRECTORY drwxr-xr-x        512  Aug  6 1992  mopac6.0
    Location: /pub1/chemie/mopac6.0
           FILE -rw-r--r--      14038  Aug  6 1992  mopac6.0.tar.Z

Host nctuccca.edu.tw

    Location: /USENET/comp.archives/bionet/chemistry
      DIRECTORY drwxr-xr-x        512  Jul 16 00:00  mopac

Host ouchem.chem.oakland.edu

    Location: /pub
      DIRECTORY dr-xr-xr-x       2560  Apr 21 1991  mopac50esp
           FILE -r--r--r--     359357  Apr 21 1991  mopac50esp.tar.Z
    Location: /pub/mopac50esp
           FILE -r--r--r--       3311  Apr 21 1991  domopac
    Location: /pub
           FILE -r--r--r--      22144  Apr 21 1991  mopac50espdocs.word4
      DIRECTORY dr-xr-xr-x       4608  Apr 21 1991  mopac50tests
           FILE -r--r--r--     257480  Apr 21 1991  mopac50tests.tar.Z
    Location: /pub/mopac50tests
           FILE -r--r--r--       2578  Apr 21 1991  testmopac1.com
           FILE -r--r--r--       1043  Apr 21 1991  testmopac2.com
    Location: /pub
      DIRECTORY drwxr-xr-x        512  Jul  3 1992  mopac60tests
      DIRECTORY drwxr-xr-x       2560  Aug  3 1992  sunmopac6
           FILE -rw-r--r--    2064384  Aug  4 1992  sunmopac6.exe
           FILE -rw-r--r--     384513  Jun 28 1992  sunmopac6.tar.Z
    Location: /pub/sunmopac6
           FILE -rw-r--r--       7010  Jun 28 1992  mopac.f
      DIRECTORY drwxr-xr-x        512  Aug  3 1992  sunmopac6
    Location: /pub/unix
           FILE -r--r--r--       3321  Sep 16 1991  mopac.com
           FILE -r--r--r--      17557  Sep 16 1991  mopac.csh
           FILE -r--r--r--       7010  Sep 16 1991  mopac.f
           FILE -r--r--r--     100761  Sep 16 1991  mopac.hlp
           FILE -r--r--r--     502396  Sep 16 1991  mopac.man
           FILE -r--r--r--       1160  Sep 16 1991  mopac.opt
           FILE -r--r--r--       1447  Sep 16 1991  mopaccom.com
           FILE -r--r--r--       3402  Sep 16 1991  rmopac.com
           FILE -r--r--r--       2427  Sep 16 1991  testmopac.com
    Location: /pub/vax
           FILE -r--r--r--       3321  Jan 22 1991  mopac.com
           FILE -r--r--r--     100761  Jan 22 1991  mopac.hlp
           FILE -r--r--r--     521604  Jan 22 1991  mopac.man
           FILE -r--r--r--       1157  Jan 22 1991  mopac.opt
           FILE -r--r--r--       1447  Jan 22 1991  mopaccom.com
           FILE -r--r--r--       3368  Jan 22 1991  rmopac.com

Host retina.chem.psu.edu

    Location: /pub/docs
           FILE -rw-r--r--      15427  Dec  5 1989  mopac5esp.ascii
           FILE -rw-r--r--      19072  Apr  4 1990  mopac5esp.word4
    Location: /pub
      DIRECTORY drwxr-xr-x       2048  Aug 30 1990  mopacesp
      DIRECTORY drwxr-xr-x       2048  Jul 18 1990  mopacesp.vax
    Location: /pub/mopacesp
           FILE -rw-r--r--       3311  Oct 25 1989  domopac

Host sprite.cica.indiana.edu

    Location: /pub/pc/borland/d3/gen
           FILE -rw-r--r--       2419  May 13 01:24  memopack.zip

Host swedishchef.lerc.nasa.gov

    Location: /explorer/SIGGRAPHCDROM/data
      DIRECTORY drwxrwxrwx        512  Oct  9 1992  mopac
    Location: /explorer/SIGGRAPHCDROM/maps
           FILE -r--r--r--      10206  Jul  6 1992  mopac.map
    Location: /explorer/V1.0/maps
           FILE -r--r--r--          0  Oct 28 1992  mopac.map.Z
    Location: /explorer/data
      DIRECTORY drwxr-xr-x        512  Mar 18 22:46  mopac
    Location: /explorer/maps
           FILE -rw-r--r--      10206  May  4 1992  mopac.map
           FILE -r--r--r--       3623  Oct 29 1992  mopac.map.Z
    Location: /explorer/unsupported/data
      DIRECTORY drwxrwxrwx        512  Sep 24 1992  mopac
    Location: /explorer/unsupported/maps
           FILE -rw-r--r--      10206  Apr 24 1992  mopac.map


	I think your best bet would be the ouchem site.
	
		Sincerely,
		Zoran 

University of New Orleans
Department of Chemistry
Lakefront
New Orleans, LA 70148
                Wojciech Galazka
////////////////////////////////////////////////////******************
//  Wojciech Galazka                              //                 *
//  Computer Center                               // Chemistry - yes *
//  Chemistry Department,  University of Warsaw   // Distorsions- no *
//  Pasteura 1, 02-093 Warsaw, Poland             //                 *
//   wgalazka@chem.uw.edu.pl                      //                 *
////////////////////////////////////////////////////******************             

From cletner@remcure.bmb.wright.edu  Thu Dec  2 10:52:29 1993
Received: from remcure.bmb.wright.edu  for cletner@remcure.bmb.wright.edu
	by www.ccl.net (8.6.4/930601.1506) id KAA19622; Thu, 2 Dec 1993 10:03:25 -0500
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Date: Thu, 2 Dec 1993 09:39:17 -0800 (PST)
From: Charles Letner <cletner@remcure.bmb.wright.edu>
Subject: RE:Protein force fields
To: Computational Chemistry List <CHEMISTRY@ccl.net>
Message-Id: <Pine.3.07.9312020917.B8272-a100000@remcure.bmb.wright.edu>
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Hello again,
	Yesterday I asked about the kollman-all-atom -vs- the
kollman-united-atom force fields.  In this I mentioned two papers that
indicate that the united-atom force field may be the better of the two. 
I've had many request for these references so here they are:

The reference that state more study is needed is:
	Kini, R. M., and Evens, H. J., J. Biomol. Str. and Dyn., 9,
3(1991), pg. 475.

The other reference is:
	Whitlow, M., and Teeter, M. M., JACS, 108, 1986, pg. 7163.

Any comments on these two papers would be appreciated.
Thanks 
Chuck


Charles Letner
Wright State University
Department of Biochemistry
Dayton, OH 45435
e-mail: cletner@remcure.bmb.wright.edu



From nduic@uni-zg.ac.mail.yu  Thu Dec  2 11:52:34 1993
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From: Neven Duic <nduic@uni-zg.ac.mail.yu>
Message-ID: <183*/S=nduic/O=uni-zg/PRMD=ac/ADMD=mail/C=yu/@MHS>
To: CHEMISTRY@ccl.net
Subject: Reaction kinetics database


Dear Netters,

Is there any database (if possible with free access) that contains
reaction kinetics parameters for methane-air system, and how to
reach it?

Faithfully Yours,
			Neven Duic
nduic@uni-zg.ac.mail.yu

From ipcakc@vigyan.ernet.in  Thu Dec  2 12:52:29 1993
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Date: 2 Dec 93 19:26:08 EST (Thu)
From: ipcakc@vigyan.iisc.ernet.in
Message-Id: <9312021926.AA06306@vigyan.iisc.ernet.in>



Hello netters,

Anyone please give me the details of the following journal

   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

such as 1. Instructions to authors
        2. Address for communication
        3. E.mail and FAX addresses (if available)

Thank you in advance:

V. Sreedhara Rao

Department of Inorganic and Physical Chemistry,
Indian Institute of Science,
BANGALORE - 560 012.  INDIA

E. Mail : ipcakc@ipc.iisc.ernet.in
Fax     : 080 - 3341683   


From 1988462@cat.cce.usp.br  Thu Dec  2 13:52:28 1993
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Received-Date: Thu, 2 Dec 93 16:04:35 -0200
Date: Thu, 2 Dec 1993 16:02:56 -0200 (BDT)
From: MARCELO SENA <1988462@cat.cce.usp.br>
Sender: MARCELO SENA <1988462@cat.cce.usp.br>
Reply-To: MARCELO SENA <1988462@cat.cce.usp.br>
Subject: Analog to Chem. List on Physical Chem
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	Hi, Netters

	Does anyone knows a news group analog to this on Physical 
Chemistry (ion processes,mass spec.) ?
	Thanks.


	Marcelo Sena
	Sao Paulo University
	Fundamental Chemisty Department
	e-mail:1988462@cat.cce.usp.br




From dirk@rulglj.LeidenUniv.nl  Thu Dec  2 15:52:34 1993
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Date: Thu, 2 Dec 93 21:41:33 -0800
From: dirk@rulglj.LeidenUniv.nl (Dirk Huckriede)
Message-Id: <9312030541.AA15858@rulglj.LeidenUniv.nl>
To: CHEMISTRY@ccl.net
Subject: Phone number needed (desperately)



Hello All,

Maybe someone out there can help me out. 
I need to contact Ferran Sanz or one of his co-workers at the Institut
Municipal d'Investigacio Medica in Barcelona, Spain. I do have his
E-mail address, but I do not get any response. Can someone provide me
with a phone/fax number. It is rather urgent.

Thank you very, very much !


------------------------------------------------------------------------------
 Dirk Huckriede                
                               
 Conformational Analysis Group 
 Gorlaeus Laboratories         
 Leiden University             
                               
 P.O. Box    9502                Phone : +31 71 274505             
 2300 RA   Leiden                  Fax : +31 71 274488             
 The  Netherlands               E-mail : dirk@rulglj.leidenuniv.nl 
------------------------------------------------------------------------------
"to be or nut^H^H^H -- sh^Gt, how do I delete..^?^?^? Oh No Oh NO^D^D^D -- How
do I get out of this thing anyway^C^C^C Kill it^Z^Z^Z (mumble mumble)
Bus error (core dumped)
------------------------------------------------------------------------------


From raman@bioc01.uthscsa.edu  Thu Dec  2 17:53:12 1993
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From: raman@bioc01.uthscsa.edu (C.S.RAMAN)
Message-Id: <9312022203.AA10438@bioc01.uthscsa.edu>
Subject: Re: Phone number needed (desperately)
To: dirk@rulglj.LeidenUniv.nl (Dirk Huckriede)
Date: Thu, 2 Dec 1993 16:03:45 -0600 (CST)
Cc: chemistry@ccl.net
In-Reply-To: <9312030541.AA15858@rulglj.LeidenUniv.nl> from "Dirk Huckriede" at Dec 2, 93 09:41:33 pm
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Dirk:

> I need to contact Ferran Sanz or one of his co-workers at the Institut
> Municipal d'Investigacio Medica in Barcelona, Spain. I do have his
> E-mail address, but I do not get any response. Can someone provide me
> with a phone/fax number. It is rather urgent.

Well, using the X500 gateway, I was unable to find Ferran Sanz, but here
are the telephone/fax #s for the institute:

Tel: +34 3 4851085
Fax: +34 3 4854952

If this dosen't work, get online with people on IRC from spain and
solicit help.

Alternatively, you could send an email to Francesc Menaut, who is
probably the system manager on some of their systems:

sistema@imim.es    (tel #: +34 3 4851085)

Good luck!
-raman
-- 
C.S.Raman                                 raman@bioc01.uthscsa.edu - Internet
UNIX Programming & Administration         70412.2354@compuserve.com - CIS
SPARC & SGI Systems                       raman@hermes.chpc.utexas.edu - CHPC
Department of Biochemistry                c.raman@launchpad.unc.edu
UTHSCSA       
7703 Floyd Curl Dr.                       (210) 567-6623   [Tel]
San Antonio, TX 78284-7760                (210) 567-6595   [Fax]
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         If a man's wit be wandering, let him study the Mathematics
                                                            -Francis Bacon   
******************************************************************************

From lozano@farmacia.ub.es  Thu Dec  2 18:52:31 1993
Received: from farmacia.ub.es  for lozano@farmacia.ub.es
	by www.ccl.net (8.6.4/930601.1506) id SAA26321; Thu, 2 Dec 1993 18:19:38 -0500
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	(16.6/16.2) id AA08117; Fri, 3 Dec 93 00:07:59 +0100
From: Joan_Josep Lozano Salvatella <lozano@farmacia.ub.es>
Subject: the telephone is...
To: chemistry@ccl.net
Date: Fri, 3 Dec 93 0:07:58 MET
Cc: chemistry@ccl.net
Mailer: Elm [revision: 66.25]


Hello !

I am a coworker of Ferran Sanz at I.M.I.M.

and the Phone number is 93-2211009.

My E-mail at IMIM is JLOZANO@IMIM.ES

but the net at I.M.I.M is not good (lost mail...)

Well it's all!

Juanjo Lozano

ŕHUniversitat de Barcelona
Facultat de FARMACIA
Dep Fisico-Quimica
emails---lozano@farmacia.ub.es
	 jlozano@imim.es


