Subject: Summary: HyperChem (SGI) replacements

From: [email-masked] (Norbert Mueller)
Date: Mon, 29 Nov 1993 12:29:08 +0100

Approximately 3 weeks ago I posted a question about possible replacements
for similarily priced HyperChem on the SGI platform for use in a teaching
lab. This has become necessary for us as AutoDesk has no (ooficial) plans
for upgrading HyperChem 2.0 for SGI on that platform.

Here comes the promised summary of responses:
Square brackets [] indicate comments inserted by myself.

Dear Sir,

  I think that AMPAC 4.5 might be a good choice.  It does not do
Molecular Mechanics, but is an excellent semiempirical package.
The graphical user interface is easy and intuitive, based on frag-
mentary construction.  I'll be happy to forward a brochure and
other information if you would like.

   Andy Holder

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
                              DR. ANDREW HOLDER
             Assistant Professor of Computational/Organic Chemistry

Department of Chemistry              ||  BITNET Addr:   AHOLDER@UMKCVAX1
University of Missouri - Kansas City ||  Internet Addr: [email-masked]
Spencer Chemistry, Room 315          ||  Phone Number:  (816) 235-2293
Kansas City, Missouri 64110          ||  FAX Number:    (816) 235-1717
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=

We are currently using SYBYL from Tripos Associates in the teaching role
that you described in your message.  There are various options available
for this package which make it quite flexible for use both in and out of
the classroom.  In our case, SYBYL is currently installed on an IRIS INDIGOII
system which is then linked to lecture stations and student workstations
using both the NITRO terminal package (Mac II and PC)and the XDEV X11 interface.
Our favorable experience with this arrangement has stimulated our administration
into funding a broader acquisition of SYBYL for use on our entire campus
network of over 600 RS/6000 and Sun Sparc student workstations.

While SYBYL is somewhat more expensive than Hyperchem, Tripos offers quite
attractive academic pricing.

        Curt Breneman
        Asst. Professor of Chemistry
        Rensselaer Polytechnic Institute
        Troy, NY 12180.
        [email-masked]

_______________________________________________________________________
I suggest that you look into Sybyl. It does quite well with interfaces
to standard QCPE programs and visualization. I have no clue as to the pricing
structure.

Yvonne Martin
Abbott Laboratories
_______________________________________________________________________
While I don't know the price or HC for the SGI, the academic price
for Spartan (single copy) is $1500 US plus shipping - there are smaller
costs for additional copies up to a site license for, I think, $5000 US
plus shipping (single tape for all SGI).  We're finishing up a pure-X
version that will support Macs and PCs using 8-bit color X-servers (with
ethernet/TCP).

We have various modules (QM, MM, graphics, etc), and connect to G92 (V3.0)
and Allinger's MM3 (V3.1).  If you want, I'll have somebody send you
additional information (or I'll try to answer what questions you might
raise).

Joe Leonard
[email-masked]

________________________________________________________________________
From: Jeffrey J Gosper <[email-masked]>

We use ChemX (by Chemical design Limited) for this purpose.

________________________________________________________________________

From: [email-masked]

[Insight Express (Biosym) is suggested by Klaus May, original mail was in
German]
________________________________________________________________________

For the problems you describe (molecular mecahnics and semi-empirical) I
suggest Spartan.  It has a good graphics front end, gives good choice
of surfaces (HOMO's, LUMO's, esp, etc), and can also do ab initio studies.
It is weak on the biomolecules.  Although they pormise to improve that,
HC has more options there.  I also like the user interface on Spartan better.

LabVision from Tripos does a reasonable job with biomolecules, but you
are pretty much limited to the SYBYL force field.  I do not like the
user interface there as well either.

Phil Bays
Saint Mary's College
Notre Dame    IN  46556
[email-masked]
[email-masked]

________________________________________________________________________
 From: [email-masked]
Herr Dr. Mueller!
   I am sure you will get several responses like mine for Hyperchem replacement
on the SGI.  The program we have that runs very well is SPARTAN from Warren
Hehre at Wavefunction in Irvine Calif.  The graphical interface is really well
done and the builder "knows" lots of organic chemistry.  We have found it easy
to use.  It was also inexpensive - I think it is $1500 for academics.

Note: the above is the personal opinion of the author and not that of Eastman
Chemical Company.
________________________________________________________________________
 From: [email-masked] (Peter Shenkin)
I don't know what Hyperchem used to cost for SGI, but here is the
blurb on MacroModel:

==========================================================================

                INTRODUCTION TO MACROMODEL 4.0
                        Sep 20 1993
        [[ You may obtain this document remotely by means of
            "finger [email-masked]". ]]

________________________________________________________________________

Norbert-
An excellent choice for a replacement for Hyperchem on the SGI
platform would be MacroModel, written by Clark Still at Columbia
University.  The porgram is available for Academics for the low
cost of $750.  For information on ordering, constact Joan HOrgan at
212-854-2577 or e-mail [email-masked].

The program supports MM2, MM#, AMBER and OPLS force fields; Metropolis\
MOte Carlo structure searching and has a very nice graphical
user interface.

Rachelle Bienstock ([email-masked])
________________________________________________________________________
 From: "CBAS25 ::P_BLADON ::CBAS25" <[email-masked]>
Dear Dr. Mueller,
        I have seen your recent posting on the network regarding the
demise of Hyperchem.  I can offer you the package INTERCHEM which
might file you needs.  I have sent a brief description of the program(s)
in a second mail message.  I can send you a more detailed description if
you are interested.  The package is available either through QCPE or from
me direct for the price of $400 (US) or the equivalent in other currencies.
This is for a site license.  Because the package is distributed as source
code, you would neeed to have available (on one machine at least) Fortran
and C compilers.

Yours sincerely

Peter Bladon

________________________________________________________________________

The program you should get is SPARTAN:
Wavefunction Inc.
18401 Von Karman
Suite 370
Irvine, CA 92715
USA
(714)955-2120,  FAX (714)955-2118
or  [email-masked]  (Joe Lennard)
  SPARTAN is an INTEGRATED MMX, semiemp, AND ab initio package with excellent
graphics.
[email-masked]   Errol Lewars  Chem Dept  Trent Uni
                    Peterborough  Ontario  Canada  K9J 7B8
=============================================
_______________________________________________________________________

I have recently purchased a SGI Iris Indigo 4000, with Entry graphics,
and am running a superb computational package on it.  The program is
far more powerful than HC, and it's considerably easier to use.

The software is Spartan, version 3.0, available from
            Wavefunction, Inc.
            18401 Von Karman, Suite 370
            Irvine, CA  92715   USA
            Phone (714) 955-2120

Academic pricing of the program is $1500 (US), so it's probably more
expensive than HyperChem, but it is well worth the money.  Spartan
can perform MM calculations using MM2, MM3, and SYBYL force fields;
Semiempirical calculations using MNDO, AM1, and PM3.  It can also do some
CI.  SPARTAN also can do ab initio calculations.  It has STO-3g, 3-21G,
6-31G, and 6-311G basis sets, as well as heavy atom polarization
functions (*).  You could also input your own basis set functions.

SPARTAN can calculate UV spectra.  It can also calculate the normal
vibrational modes of a molecule, and display each one, animated!
This should be especially useful in teaching IR spectroscopy.  I
calculated the vibrational modes of phenol in less than five
minutes.  This included building the molecule, performing the
semiempirical calculation, and calculating all of the vibrations.

Spartan can also calculate transition-state geometries and the energies of
those states.  This is my particular interest, but I haven't found the time
to perform one of those calculations; it's a very busy semester.

The program is very easy to use.  I'd guess students would be performing
rather high-level calculations within thirty minutes.  They'll be able to
build molecules within five minutes.

It has a superb graphically-based interface, which builds molecules and
performs some preliminary geometry optimization.  It produces genuine
three-dimensional plots of MOs. electron density, spin density, etc.,
and will display one of those properties mapped on another.

I have been very pleased with SPARTAN, and with the service Wavefunction
has given.  They are a very professional, personable company.

I hope this has been useful to you.  By the way, in spite of the
tone of this message, I have no financial stake in SPARTAN; I'm just
an enthusiastic fan of the package.

                Regards,

                Francis M. Klein
                Creighton University
                Omaha, NE, 68178  USA
                [email-masked]

_______________________________________________________________________

Check out SPARTAN, from Wavefunction, Inc., 18401 Von Karman Avenue,
Suite 370, Irvine, CA 92715. Telephone: (714)955-2120. The software is as
easy to use as HyperChem and more versatile. They supply a several
hundred page manual of experiments for undergraduates in organic
chemistry using Spartan.

Susan C. Jackels
Department of Chemistry
Wake Forest University
Winston-Salem, NC  27109
Phone: (919)759-5514     FAX: (919)759-4656
Internet: [email-masked]

On sabbatical for 1993-1994 at:
Department of Medicinal Chemistry
308 Harvard Street S.E.
University of Minnesota
Minneapolis, MN 55455
Phone: (612)626-4429

_______________________________________________________________________
_______________________________________________________________________

[FRom what I have read here I will gather furtehr info on Spartan and
MacroModel. InterChem sounds very good price/performance wise but its
requirement of a 24-bit z-buffer eliminates our entry level graphics
machines]

--
Norbert Mueller
Institut fuer Chemie, Johannes Kepler Universitaet
A-4040 Linz, Austria

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