From:	peschko #*at*# mermaid.micro.umn.edu (Edward Peschko)
Date:	Wed, 16 Feb 94 21:48:25 CST
Subject:	Need code for Sim. Annealing algorithm test

hey all --

I have developed a new variant of simulated annealing, and wanted to test it
out on the protein folding problem. Unfortunately, I know more about programming
sim. annealing than I do programming molecular pot. energy packages.

So:
I was wondering if there was any public domain packages out there that could
do the following (and that I could test my code with):

(And barring public domain, some non-public domain stuff)

1)Figure out a 'good' protein structure based on the bond lengths/angles
inherent in that structure...

2) Figure out the approx potential energy of a given polypeptide chain given
the 3D coordinates of the alpha carbons, or the phi,psi angles -- and possibly
add sidechains as well.

I am aware of CHARMm, GROMOS and Discover, and would also like to get a sense
of their limitations as well as their strengths.

Thanks much,

Ed

(PS: I apologize to all those on the Insight/Discover list for this, which is
a cross-posting)


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