Subject: Hyperchem 3.0

From: [email-masked] (Joe Landman)
Date: Mon, 17 Jan 94 21:13:30 EST

Fellow Netlanders:

    I am using HyperChem 3.0, and I wish to extract the position and velocity
information from a molecular mechanics run to use in a different program.
HyperChem allows me to save the poisiotn and velocity in a file (called
a snapshot file).  In the manuals for the product, they give the
format of these snapshot files.  

    However, I wrote some code to read the data and write it into the format
I needed (Babel doesnt seem to support HyperChem), and my code did not
appear to be working.  After about .5 frustrating hours of debugging, 
I decided to look directly at the snapshot file.  After viewing it on
my PC with an editor (Hex editor in Norton Utils), I am not sure if the
format published in the manual corresponds with what is in the file.

    Has anyone done what I am trying to do?  If so, I would appreciate
seeing some of your code (C, Fortran, Basic, Pascal, Rexx, etc).  The
HyperChem 3.0 I am running is running on my office PC under Win OS/2
(under OS/2 2.1) on a 16 meg ram, 600+ meg hard disk 386sx machine 
(slow compared to the machines I like to use :-) ).

    I am trying to take a little "hot" cyclohexane and make a movie
(well, actually give it to my father who will make a rendered
movie out of it and present it with his manager at an ACS meeting
in Feb or March).  The cyclohexane seems to be well behaved, and I can
replay the movie via HyperChem, but I dont want to use HyperChem
to make the final movie.

    Any thoughts would be appreciated, pointers, flames, or otherwise!
Thanks in advance!

Joe Landman
Graduate Student (PhD)
Department of Physics and Astronomy,
Wayne State University,
Detroit, MI 48127
(313) 577-2720 (voice)   3932 (fax)
[email-masked]