

Barry, welcome to the world of science.  I don't have a need for the home-made
program you describe because I implement full-blown modeling packages complete
with graphics in my courses (organic chemistry) for teaching purposes.  I
suspect people who teach stat. mech. may be inclined to use your stuff.  The
second question concerning  modeling programs can be found in the Appendix of a
review series I've been editing with Don Boyd called "Reviews in Computational
Chemistry" published by VCH Inc. New York.  Each volume has a complete listing
of programs, what they do and  whom to contact for more info.  Good luck,
Kenny.

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

QCPE (Quantum Chemistry Program Exchange) is a repository for programs of this
sort.  Dr. Richard Counts at Indiana University runs it; I'm pretty sure
the address has been given on CCL in the past.  (Sorry, but I don't have it
here right now).   
Irene Newhouse

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

Dear Barry,

Why not donate your code to the Ohio State software archive?
That way, people can evaluate it more directly and be able to 
provide an answer to your question 
"Is there any interest in using the program as a learning/teaching tool
and if so what are your requirements to make this useful?".
(especially the last part).

I am developing an advance p chem course for our chemical engineering 
seniors to take this fall as an elective, and I plan to focus on the 
use of computational methods. One of the assignments I have developed
is for the students to write their own Metropolis MC code to calculate
<U> and <U^2> for a 1D Lennard-Jones potential.  I feel that by doing
this they will gain a better understanding of the technical issues
involved in MC calculations than by using BOSS or some other "monster"
code right away. But I wasn't planning to have them develop an
MD code...so as the next assignment, I could have them do some 
calcs using your code to compare MC to MD (for 1D problems).

I will have to look at your J. Comp. Chem. article to see what your
own conclusions are, but (as one of very few people who has coded up,
run, and compared MC and MD algorithms for various properties) my own
conclusion has been that MC is the method of choice for computing 
thermodynamic (equilibrium) properties (i.e., it converges more 
rapidly w.r.t. the statistical error for a fixed number of samples
and equilibrates more rapidly)....but MD allows one to compute
time-dependent properties of the system which of course cannot be
obtained through MC.  I'd be interested to hear your perspective,
since you have obviously started from scratch and therefore are
less likely to be predjudiced by "conventional wisdom" on this point.

Best wishes and good luck in your research,

Robert Topper

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