[Csc499] Reminder -- Meeting on Monday at 10:00 am

[Andrew Pounds]

Hi guys -- this is a reminder that we will be meeting Monday morning at 
10:00 in Willet. 

I have some things to show the two of you on dock related to chemistry 
module loading.

Long -- do you have anything to demo yet?

John -- you might want to look online for molecule builders based on 
OpenDX (there may be something out there that we can already use).   I 
know that SGI, with their IRIX Explorer product, had a molecule building 
module.   This would be a HUGE time saving feature for us.   The options 
are even greater when using Python.  Please take a look at PyMOL and 
Py2DX (you can find links to these from the SciPY website).  My thinking 
is that if we can use something like this to build our molecules, then 
we can include it in our OpenDX net -- and therefore simplify the 
process for the person writing the MD code.
I will check later today and make sure I included the Python bindings on 
dock for OpenDX.  Please be prepared on Monday to tell us what you found.

Guys -- I have taken a pretty good look at the net over the past few 
weeks -- and as far as I can tell NOBODY has done what we are thinking 
of doing within the scope we are proposing.   I am almost to the point 
of submitting this as a proposal to a grant funding agency.

-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627