Subject: Mopac reaction coord viewer (for windows)

From: Jeffrey J Gosper <[email-masked]>
Date: Thu, 29 Sep 1994 14:55:01 BST

Dear fellow computational chemists,

I have recently finished programming a Windows 3.1 application that 
generates a concatinated XYZ formatted sturcture file for a Mopac (6) 
output file which has been generated using a reaction path type 
calculation.

The program extracts the coordinate data for all steps (or alternatively a 
user defined step) and stores this to a file. The program also provides a 
3D molecular viewer which enables any of the steps to be displayed and even 
animation of the reaction pathway.

I am trying to gauge the interest others may have in such a program and 
wish to have some others (alpha) test and comment on it. 

If your interested in trying this program please contact me. If there is 
enough interest (and willing 'testers') I'll probably make the program 
available over the net at some later date.

N.B. I also have added a facility for generating POV (raytracing) 
input files from xyz coordinates. As POV is Freeware and produces high 
quality 'real looking' images some of the pictures I've are pretty 
interesting. My program linked to POV does a very similar job to that that 
jmr_bs does. Again if there is real interest in this sort of program out 
there let me know. 

Cheers from Brunel
Jeff Gosper