Subject: MOPAC for NT Summary

From: [email-masked]
Date: Mon, 15 Jul 1996 10:33:49 -0400 (EDT)

I posted a question about the existence of a version of MOPAC for windows 
NT several weeks ago.  This is the summary of responses to that query.

1:
From: Bruce Wilson <[email-masked]>
To: "[email-masked]'" <[email-masked]>
Subject: FW: M:mopac for NT?
 
Greetings, neighbor.  No, I've not heard of such a port, but all
the info I have says it would be a legal one.  If you do go through
with it, I'll be happy to test it.

                                      Bruce E. Wilson
                                      Eastman Chemical Company
                                      [email-masked]

2:
From: [email-masked]
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?
 
I believe there is an NT version of MOPAC at QCPE...
 
Regards,
 
John
 
--
 
John M. McKelvey                        email: [email-masked]

(QCPE has versions that could be ported to NT but does not have an NT 
specific version in the catalog...)

3:
From: [email-masked]
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?

We've pretty much finished doing this for MOPAC 93, and should be selling the
results in another month or two.  Because of that, you can infer any sort
of bias you feel like and salt this to taste, but I expect you will find this
a decidedly *non*-trivial task.
Additionally, there is a real question about whether the results you would
get from MOPAC 7 (or especially MOPAC 6) are worth any sort of time 
investment.
 
You might want to look at the MOPAC home page:  http://iti2.net/jstewart/
for lots more information on this subject, from the one man who knows best.
 
Jonathan Brecher
CambridgeSoft Corporation
[email-masked]
 
4:
From: [email-masked]
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?
 
I have yet to find out what is the ftp site of ccl. Is there a port for
MKlinux or powerMac. Thank very much

Kah Tong, Seow
West East Centre for Microbial Diversity
University of British Columbia
Vancouver, Canada
 
(I do not know of linux or powermac versions, but the ftp site of ccl 
should be listed at the end of this message as it is appended 
automatically by J. Labanowski's wonderful program....)

5:
From: [email-masked]
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?
 
Dear Prof. Dr. Williams;
 
     I can't comment upon MOPAC for Windows NT because I have no access 
to any
machines with this OS.  However, I would like to suggest that if you are 
indeed
contemplating porting MOPAC 7 (with all of the corrections later 
promulgated by
Dr. Stewart), perhaps you might also consider porting it to either DOS and/or
Windows 3.x/Windows '95 as well.  I know of some people, myself included, who
need to use this programme, especially for the ESP and COSMO modules, but who
only have access to Pentiums.  There _does_ exist a MOPAC 7 port to DOS (see
the software in the CCL archives), but it has too many, errr, "porting 
bugs" as
to render it unuseful.  I have spoken with the man who did the porting, 
actual-
ly a rather gifted graduate student, but he said that he no longer has 
the time
to go back and repair these bugs.
     Hope to hear from you again soon.

Regards,
 
S. Shapiro
Zuerich
[email-masked]

(The DOS version of mopac 6 in the ccl archives does not run under NT, as 
it uses a dos memory extender that NT interprets as a security violation.
A version of mopac 6 for NT and windows 95 does exist, see below...)

6:
From: Andrey Khavryutchenko <[email-masked]>
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?

I've ported once MOPAC 6.0 to WinNT 3.5 using Microsoft Fortran Powerstation
1.0.
I have no files now, but porting is rather straighforward.  Main differences
are the different time and, to some extent, environment handling under NT
and U*x.  The thing that requires most changes is the shell script 'mopac'.
 
Regards legality of port - it's legal since it is the collaborative 
effort much
like most of GNU software.

(This is the compiler that I have and I attempted a compile of the code 
for mopac 6 (from the ccl archives) using this compiler.  There were a 
lot of problems related to this code's use of fortran unit 6 and 5 for 
scratch files, and the use of rewind statements on these files.  A port 
of this code was clearly doable, but was annoying.... See below for more)

7:
From: [email-masked]
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?

I'm not aware of a version for NT, but there is a version for OS/2.  This
may help in your conversion.
 
----------------------------------------------------------------------------
V. Paul Gregory, Ph.D.
[email-masked]
[email-masked]

8:
From: "Victor M. Rosas Garcia" <[email-masked]>
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?

My only suggestion is that if you want to port Mopac 7, you may want to 
divide
your project in two parts: first, getting the solvation models to work
*correctly* in Mopac 7 (the code is there, but a message always appears 
saying
that the program shouldn't be used for production runs) and, second, the 
actual
porting.  I think it would be greatly appreciated by the scientific community
if someone took the time to optimize the solvation models in Mopac 7.  AFAIK,
the code in Mopac is very clean and the porting itself shouldn't take too 
long.
 I haven't heard from anyone else porting Mopac to NT in the past.
Just a suggestion.
 
Victor
 
--
-----------------------------------------------------------------------
Victor M. Rosas Garcia                   * "How can we contrive to be
[email-masked]                *  at once astonished at the
Virginia Tech doesn't necessarily share  *  world and yet at home in it?"
the opinions you just read.              *  G. K. Chesterton
-----------------------------------------------------------------------
(My motivation for this thread was to use a new NT machine was to do 
partial struture refinements and such before submitting jobs to big 
programs gaussian94, dgauss, dmol... on a cray.  Since I have yet to do 
much with solvation models, I did not follow this valuable suggestion.)

9:
From: Victor Lobanov <[email-masked]>
To: [email-masked]
Subject: Re: CCL:M:mopac for NT?
 
Steve,
 
In case you haven't found MOPAC for NT yet, I have compiled MOPAC 6.0 for
Windows 95.
I believe it will run on NT without any problems. You can download it from
http://ufark12.chem.ufl.edu/victor/mopac.htm
 
Regards,
Victor Lobanov

(Victor's site has executables and code.  The executables should work for 
both NT and win95.  The code (from and SGI version of mopac 6, I think) 
does not have the scratch file / rewind problem mentioned above.  The 
code compiled under MS fortran powerstation 4 for NT, and runs just fine; 
It reproduced all of the important test results in the ccl mopac 6 
package, except for some problems related to reading density files.  
These problems may in fact be due only to how I ran the test jobs.  
Thanks Victor, this was just what I was looking for....)

So, there was some interest in mopac for NT, and such a thing does exist.

Steve Williams