From owner-chemistry@ccl.net Tue Dec 11 14:10:00 2007
From: "Joseph M Leonard jleonard42++gmail.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Looking for simple conformation analysis tool
Message-Id: <-35803-071211140110-24619-SJ35gl5Imeg2A5y1+np5eA[#]server.ccl.net>
X-Original-From: "Joseph M Leonard" <jleonard42!^!gmail.com>
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Date: Tue, 11 Dec 2007 13:05:44 -0500
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Sent to CCL by: "Joseph M Leonard" [jleonard42=gmail.com]
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Folks, can anybody suggest an open-source conformational analysis program
that accepts a single structure, a small set of parameters and generates a
set of low-energy conformers.  It would have to include some kind of force
field, although it doesn't have to be complex...

Why do I want this?  We'd like to demonstrate how to connect compute codes
to GUI codes, and need something to provide as an example, along with the
interface, pre- and post-processing code required.  A one-stop shop as it
were.  This struck me as a pretty good prototype for much of the interface
work people need to do.

Thanks in advance!

Joe Leonard
jleonard42^^gmail.com

-- 
"That's a paradox.  Could blow a hole in the space-time continuum the size
of...  Well, actually the exact size of Belgium.  That's a bit undramatic,
isn't it...  Belgium?"

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Folks, can anybody suggest an open-source conformational analysis
program that accepts a single structure, a small set of parameters and
generates a set of low-energy conformers.&nbsp; It would have to include
some kind of force field, although it doesn&#39;t have to be complex...
<br><br>Why do I want this?&nbsp; We&#39;d like to demonstrate how to connect
compute codes to GUI codes, and need something to provide as an
example, along with the interface, pre- and post-processing code
required.&nbsp; A one-stop shop as it were.&nbsp; This struck me as a pretty good
prototype for much of the interface work people need to do.
<br><br>Thanks in advance!<br><br>Joe Leonard<br><a href="mailto:jleonard42^^gmail.com" target="_blank">jleonard42^^gmail.com</a><br clear="all"><br>-- <br>&quot;That&#39;s a paradox. &nbsp;Could blow a hole in the space-time continuum the size of... &nbsp;Well, actually the exact size of Belgium. &nbsp;That&#39;s a bit undramatic, isn&#39;t it... &nbsp;Belgium?&quot;
<br><br>

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