From chemistry-request@ccl.net Sat Feb 23 06:50:08 1991
Date: Sat, 23 Feb 91 06:31:28 EST
From: lfk@eastman1.MIT.EDU
Subject: Biocomputational Newsgroup/Mailing list
To: curtiss@umiacs.UMD.EDU
Status: R


I think that would be great, but why not roll it into the bionet.news.groups?

>        -       Computational Biology
>        -       Biomathematics
>        -       Visualization (as it pertains to biological processes)
>        -       Computer imaging (as it pertains to biological processes)

Remember, all the bionet news groups exist as Usenet groups *and*
gatewayed to ListServ for mail only sites.

I think these issues are appropriate for news groups, but why not just try
for one initially.


Frank Kolakowski

=======================================================================
|lfk@athena.mit.edu or lfk@eastman1.mit.edu or kolakowski@wccf.mit.edu|
| Lee F. Kolakowski                 M.I.T.                            |
| Dept of Chemistry                 Room 18-506                       |
| 77 Massachusetts Ave.             Cambridge, MA 02139               |
| AT&T:  1-617-253-1866             #include <disclaimer.h>           |
=======================================================================
||Desert Storm - Lasers have made this the cleanest *dirty war* ever.||
=======================================================================


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From chemistry-request@ccl.net Sat Feb 23 14:04:39 1991
Date: Sat, 23 Feb 91 13:54:44 EST
From: Mike Peterson / Monstergauss <mgauss@alchemy.chem.utoronto.CA>
Subject: MOPAC 6.0 to UNIX (Apollo)
To: chemistry@ccl.net
Status: R

I have been setting up MOPAC 6.0 on our Apollo DN10000 (BSD UNIX) system,
and am having a few problems reproducing the Heats of Formation
from Appendix D:

For SiH using AM1, I get 102.3 but 84.5 is expected. Is this a typo?

For HgO (which was a MOPAC 5.0 test molecule, but has been dropped from
the table), MOPAC 6.0 is giving 140.6 (was 101.6 with version 5.0).
Any clues here?

For H2S, version 6.0 gives 3.8 (which agrees with the table) but version
5.0 gives 1.7 -- is there an explanation for this change?

Does anyone know what geometry was used for ZnMe2 (i.e. which point
group) before I start trying all sorts of possibilities?

All the other test cases from Appendix D agree, as do the 'mnrsd1' and
'testdata' files. I am still checking the 'testdata' from version 5.0
to see if that agrees with MOPAC 6.0.

NOTE: to get MOPAC 6.0 to work on our system, I had to use '-save' on
all routines -- the list of variables in SAVE statements in the program
is not complete (the Apollo compiler uses a stack by default, so
problems with SAVEd variables usually show up quite quickly). For good
measure, I also zeroed all variables since VAXs do this, and many
programs ported from VAX use this feature, either on purpose or
accidentally - I may check whether this is in fact necessary in MOPAC 6.0.
I will post a list of diffs once the program is working properly (there
are several other minor problems - the Apollo f77 is very picky).

Mike.

Mike Peterson, U/Toronto Department of Chemistry
E-mail: mgauss@alchemy.chem.utoronto.ca
Tel: (416) 978-7094                  Fax: (416) 978-8775

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From chemistry-request@ccl.net Sat Feb 23 18:08:55 1991
Date: Sat, 23 Feb 91 17:02:32 -0600
From: cman044@hermes.chpc.utexas.EDU
Subject: Re:  Biocomputational Newsgroup/Mailing list
To: chemistry@ccl.net, curtiss@umiacs.UMD.EDU
Status: R

  I would appreciate the new Biocomputation Newsgroup/
Mailing List.  My work is in this field.  I working on]
a model of the Visual Cortex of the Cat on the Cray Y/MP.

                   Thanks,
                       Eva S. Simmons

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