From: Gordon_Wong@mindlink.bc.ca (Gordon Wong)
Subject: Re: IBM PC chemistry program
Organization: MIND LINK! - British Columbia, Canada
Date: Wed, 11 Nov 1992 05:00:38 GMT

> Mark H. writes:
>
> I am going to write a package which could be used as a teaching aid in
> schools and possibly universities - a 3d molecular rendering program.
> ( Displays molecules with the 'ball and stick' model, which the user can
> pan around in real time )
>
> I would appreciate some feedback by chemistry teachers / would-be teachers
> as to the usefullness of such a package and for any ideas to be included.
> Any comments would be much appreciated, such as functionality within the
> package and the user-interface.
>
> (eg how important is a fast update, would shading be required, what
> information would be useful to display with each atom/bond, would it be
> vital for students to use the package or could it just be demonstrated by
> the teacher etc...)
>
> Also, how would such a program fit in with current teaching methods
> ( at schools, colleges or universities) ?

Here are some ideas:

[1] 3-D models should be based on the VSEPR theory (valence shell electron-
    pair repulsion theory). The effect of lone pairs on a molecule's
    shape should be shown (e.g., the pyramidal shape of NH3 compared to the
    planar triangular shape of BCl3); maybe showing clouds where the lone
    pairs are.
[2] In the program mentioned below, the different elements are shown as
    different sized coloured balls. It would be nice to have the element's
    symbol marked on the balls.
[3] How about a transparent computer-generated protractor so students could
    measure the bond angles?
[4] Make the program interactive. Ask for responses like: Is the molecule
    polar or nonpolar? What is its shape? What type of hydridization is
    involved? etc ...

Have you heard about the shareware IBM program called, "CHEMICAL"? Here's a
brief blurb on it:

                  CHEMICAL Ver 2.00  Oct 3, 1987

CHEMICAL is a molecular modeling Program to aid in the formation of three
dimensional pictures of chemicals. Atoms are selected from a Periodic Table
(using the A command) and electron orbital information retrieved. The Atoms
are then bonded (using the B command). The chemical is displayed as it is
being constructed. The chemical can be viewed from different directions by
using the up and down cursor keys and the V command. If desired the Hybrid
and Ionize commands can be used to alter the orbitals before bonding. Atoms
can be bonded into groups, then the groups bonded to other groups to make
large chemicals.

CHEMVIEW is a companion program that shows 3-dimensional animation of the
models generated with CHEMICAL. CHEMVIEW requires an EGA board and monitor.
CHEMVIEW is written in turbo pascal with the graphics I/O done in assembly.
CHEMVW87 is identical to CHEMVIEW except that it uses the 8087 coprocessor.
To use CHEMVIEW simply start the program and select the file desired.

CHEMICAL requires 640K bytes of RAM and a CGA or EGA display. When using a
CGA
the additional character set should be loaded using the DOS GRAFTABL command.

Commands are selected by depressing the first letter of the command or by
depressing (cr) if the command has already been selected. The following
commands are available:

Version 2.0 has improved user interface and speed. In addition, ring
structures required for Organic Chemicals are now easier to make. The sp2,
sp2-5, sp3_5, and sp3_6 hybirds form the correct angles for 5 and 6 ring
structures respectively. The default bond selection will form a ring. Thus
making ring structures requires selection of the corresponding hydrid and use
of the return key to select the default bond.

==========================
Good luck with your program. Maybe (just hoping) you could distribute it as
shareware when you have it completed. There are so many good programs that
students NEVER get to see because the programmers have put a heavy price on
their product, and only departments with high budgets can afford them.

Newsgroups: sci.chem