Subject: Response to request for learning programs

From: [email-masked] (Barry J. Hardy)
Date: Tue, 12 Jul 94 00:56:00 -0400

CCLers,
     I enclose below my original post for 1) interest in a particular
learning program MCMD1D and 2) gathering a list of learning programs.
As one might see from the summary of responses I failed to gather
a good set of responses to 2) in terms of actual programs. 
I did receive the sugestions though of where to look (osc,
QCPE, basic textbooks, etc.). The job remains to be done though
(he says as he heads off on a trip tomorrow, :) ). Perhaps the
recent suggestion by Herbert Homeier is relevant here.
We need a Guide to Available Chemistry Software (GACS) Project.

     Also, my experiences agree quite well with Robert Topper's comments.

     Getting back to 2), I would summarize the situation for
finding/using comp chem programs as teaching tools:
a) Work with books such as:
     Allen & Tildesley & its programs
     Warren Hehre & its programs 
     Numerical Recipes & its routines 
     Lipkowitz & Boyd
b) Scour QCPE, osc, archie, gopher sites etc.; i.e. dig around 
[How many CCLers out here recently got no 'work' done one evening
because of reading their email, browsing in loops around the Web 
or searching through endless hierarchical gopher site menus; :)]
c) Standard Packages, Dig around for scripts  

     On 1) I have decided to make the program available directly 
on a testing basis and later through QCPE, osc and anon ftp.

Enjoying the Net connection,
Barry J. Hardy

**********************************

     ORIGINAL POST

1) I developed a relatively simple program MCMD1D for a recently
published paper (B.J. Hardy & R.W. Pastor, J. Comp. Chem., 
15, 208 (1994)); simulations using the program are described
in the Appendix.). The program allows one to study the application of
Monte Carlo and Molecular Dynamics algorithms to simple one 
dimensional functions. I am currently musing on the program's fate.
(The program is not robust software neither does it have any
fancy graphics interface.)
My question to CCLers is thus: 
"Is there any interest in using the program as a learning/teaching tool
and if so what are your requirements to make this useful?". 

2) What programs are out there that cover the basics of computational
chemistry techniques? I volunteer to summarize a list of programs 
back to CCL based on contributors' suggestions. A brief description
of its distribution/availability, price if commercial, method(s)
covered, references etc. could be included with the program suggestion.

**********************************

     SUMMARY OF REPLIES RELATED TO 2)

Don't overlook the tutorials that come with most of the major
commercial packages.  I hear that Biosym's is particularly good
and I know that Tripos is working on updataing some of theirs.

There is also the book from Hehre, et al. on quantum mechanical methods--
this is a self-study guide that has gotten rave reviews. 

Yvonne Martin
Abbott Laboratories
[email-masked]

*******