CCL:G: Hyperchem and other "easy" software

Such a program would create absolutely canonical 3-D structure
files in MOL,
XYZ (simple Cartesian and TINKER formats), PDB (both ATOM and
HETATM/CONECT
variants), and unique SMILES. The Dundee PRODRG server on the web
can do
this but is not as convenient as a local program on one’s own
workstation or
PC.

It would also be able to make input files for the common computational
codes: Gaussian, GAMESS, MOPAC.

We’re working on it. It’s a project called “Avogadro” and is based on
top of Open Babel for import/export. The idea is to have a solid core
visualization/editing framework and an easy method to add plugins
(like Photoshop) for things like writing GAMESS or Gaussian jobs.

Right now, the main developers have stalled a bit due to other
priorities, but please feel free to direct interest our way. :slight_smile:

Oh, and I’m saving your e-mail… it’s always nice to have such
evidence of community interest when grant proposals come up.

Cheers,
-Geoff

I agree with the statement that Hyperchem’s primary advantage is
easy use,
and its weakness is in the actual implementation of theoretical
models.

If you want a user-friendly interface with good computational
tools, Spartan
is probably a better choice and is in the same price range as
Hyperchem.
Even so, Spartan is by no means an ideal computational code.

The big problems with MOST computational freeware are 1) poor
documentation
and 2) cryptic command line interfaces. While there are very nice
freeware
visualization tools (eg Rasmol, Molekel, Molden, SwissView) the
range of
tools for creating starting structures for computations is much more
limited, and primarily addresses the peptide and nucleic acid
communities
(eg VMD/Molefacture). I have also found that several programs that
claim to
be able to save structure files in a given format actually create
files that
are not readable by other programs - either because the drawing
program uses
a “dialect” of the file format, or the computational program does.
Yes, you
can use sometimes use OpenBabel to get around this, but the
frustration
factor grows with every step you have to go through to get a usable
structure input file.

There is a need for a simple, reliable and FREE option for general
structure
drawing that can save in a variety of formats. The Marvin package
from
ChemAxon approaches this goal but it is still not quite what I have
in mind.
Such a program would create absolutely canonical 3-D structure
files in MOL,
XYZ (simple Cartesian and TINKER formats), PDB (both ATOM and
HETATM/CONECT
variants), and unique SMILES. The Dundee PRODRG server on the web
can do
this but is not as convenient as a local program on one’s own
workstation or
PC.

It would also be able to make input files for the common computational
codes: Gaussian, GAMESS, MOPAC. I know that GaussView can do this for
Gaussian but GaussView is not free - in fact it is rather
expensive. It is
not essential that this Freeware have all the options for these
computations
as buttons or menus, but if it can set up the structure of the file
including the coordinate sets, and then give a command line for the
user to
type in the route section etc. that would be very convenient. If
it had
some tools for creating z-matrices that would be a nice touch but
is not as
important as it once was.

Ok, so I have described what I want for Christmas. Any altruistic
programmers out there?

Dr. Philip G. Hultin

Professor of Chemistry,

University of Manitoba

Winnipeg, MB

R3T 2N2