Subject: summary: analysis of conformers

From: "lo presti eleonora" <[email-masked]>
Date: Wed, 17 Mar 1999 17:13:53 +0100

Dear CCLers,
probably my first summary had been lost in the net! I apologize for this  and I
would also  thank all the people who gave me an answer to my question.

The original  question was:
"Hi CCLers,
could anybody point me to a program which allows to handle the large
amounts of
data produced by conformational searches (for example MonteCarlo search), in
particular remove duplicate conformations and cluster the results from
conformation searches?"

And here are the answers:
 Eric Walters:
"Clark Still's MacroModel program is one of the best.  See
http://www.columbia.edu/cu/chemistry/mmod/mmod.html. "

Wayne Steinmetz:
"We have used Padre (Population Analysis and Duplicate Removal) to sort the
large number of conformations generated by molecular dynamics.  Padre is
freeware that was written by M. Stahl and P. Walter.  It needs to be used
with Babel.  We downloaded our copy for the SGI from the CCL archive."

Philippe CHAVATTE:
"I use COMPARE "Cluster Analysis of Multiple Conformations" which is provided
with DGEOM95
(QCPE #590)"

-- 

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Eleonora Lo Presti
PhD-Student
Dip. Scienze Farmaceutiche - Facolta' di Farmacia
Universita' di Genova - Viale Benedetto XV, 3 - 16145 Genova Italy
[email-masked]
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