CERIUS Software

[Daniel Winn]

Can anybody out there tell me something about CERIUS software program.
What does it do?

Thanks,

Dan Winn

[Victor M. Rosas Garcia]

dw...@risky.ecs.umass.edu (Daniel Winn) wrote:
>Can anybody out there tell me something about CERIUS software program.
>What does it do?

(I hope we're talking about the same thing)

Cerius2 1.6 is a general molecular modelling package made and sold by
Molecular Simulations, Inc. It can model small organic molecules, surfaces,
crystals, interfaces, polymers; help in the interpretation of X-ray data,
provides a NICE interface to MOPAC 6.0, MOPAC93 and Gaussian94 (although I
still don't really trust the Z-matrices that Cerius defines :) ) and has also
modules for drug discovery and QSAR (Quantitative Structure-Activity
Relasionships). Includes a good variety of force fields (at least 8 or 9 as
far as I remember) like the UNIVERSAL force field and DREIDING. It is *very*
flexible, as it gives you the option to use customized force fields. Of
course, learning how to customize a force field takes *some* time (that's why I
haven't done it yet).
It is available for a variety of UNIX platforms but there are no versions for
either PC or Mac. There are no free demos or shareware versions. It's good
stuff but expensive :(.

-----------------------------------------------------------------------------
Victor M. Rosas Garcia * "How can we contrive to be
ro...@irisdav.chem.vt.edu * 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
---------------------------------------------------------------------------

[John C. Huffman]

My laboratory has used the Cerius2 software from Molecular Simulations for several
years. If you would like to see what the output looks like try looking at the
"structure of the week" on the IUMSC web server: http://www.iumsc.indiana.edu
If you have a "high end" workstation (we use Silicon Graphics) it is an unbelievably
useful tool for understanding solid state structures.

[John C. Huffman]

"Victor M. Rosas Garcia" <ro...@irisdav.chem.vt.edu> wrote:
>dw...@risky.ecs.umass.edu (Daniel Winn) wrote:
>>Can anybody out there tell me something about CERIUS software program.
>>What does it do?
>
>(I hope we're talking about the same thing)
>
> Cerius2 1.6 is a general molecular modelling package made and sold by
>Molecular Simulations, Inc. It can model small organic molecules, surfaces,
>crystals, interfaces, polymers; help in the interpretation of X-ray data,

The Cerius2 software is indeed excellent in the interpretation of crystallographic
data. It has been in use in my lab for about three or four years now, and is
especially useful in interpreting crystal packing, etc. For a hint of what it
can do, look at 'http://www.iumsc.indiana.edu' The "Molecule of the Week" is a
drawing generated on the Silicon Graphics. I highly recommend the software if your
budget can afford it (it's too pricey for many labs unfortunately). You do need a
decent (read that as NOT entry level) Silicon Graphics system to really take
advantage of the system, and it is especially effective with the hardware
"CrystalEyes" stereographics system. We are in the process of installing a
"classroom" with a sterographics projection system which will use the Cerius
software as well as other modeling systems.
=============================================
John C. Huffman Senior Scientist
Indiana University Molecular Structure Center
huf...@indiana.edu
http://www.iumsc.indiana.edu
=============================================

[JC OSBORN]

Victor M. Rosas Garcia (ro...@irisdav.chem.vt.edu) wrote:
: dw...@risky.ecs.umass.edu (Daniel Winn) wrote:
: >Can anybody out there tell me something about CERIUS software program.
: >What does it do?

The address and phone no. of Molecular Simulations Inc. who market the
Cerius2 program are as follows:
16 New England Executive Park, Burlington MA 01803, phone +1 617 229 9800
(they also have offices in UK, Switzerland and Japan).

John Osborn (J.C.O...@bradford.ac.uk)

[Shaw Mr. G]

jcos...@bradford.ac.uk (JC OSBORN) writes:

> John Osborn (J.C.O...@bradford.ac.uk)

Cerius and Cerius2 are quite handy molecular modelling programs. We use
them for solving crystal structures.

--
G.S. sh...@ccu1.acuckland.ac.nz

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advise his client to plant vines."
-- Frank Lloyd Wright
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[VPWB]

In article <3qhvnf$1...@risky.ecs.umass.edu> dw...@risky.ecs.umass.edu (Daniel Winn) writes:
>From: dw...@risky.ecs.umass.edu (Daniel Winn)
>Subject: CERIUS Software
>Date: 31 May 1995 14:50:23 GMT

>Can anybody out there tell me something about CERIUS software program.
>What does it do?

It is a programm for designing molecules and cristals. I used it once to
compare an x-ray-spectrum I messured to the theoretically expected spectrum.

VPWB

'Ich weiss, dass ich nichts weiss.'
Sokrates