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Subject: Resp Esp charge Derive (RED v-1.0) release
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Date: Wed, 03 Dec 2003 20:18:58 +0100 (CET)
From: FyD <fyd^at^u-picardie.fr>
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Dear All,    
   
I am pleased to announce the release of program RED version 1.0.    
(http://www.u-picardie.fr/labo/lbpd/RED/)    
    
R.E.D. (Resp Esp charge Derive) calculate automatically 'RESP' and 'ESP' charges starting 
> from an un-optimized PDB structure. R.E.D. sequentially executes (i) either program 
"GAMESS" or program "Gaussian" to minimize the studied structure and to compute the 
corresponding Molecular Electrostatic Potential, and (ii) program "RESP" to fit the    
atom-centered charges to the grid previously determined. Format conversions needed during    
the procedure and "GAMESS", "Gaussian" and "RESP" inputs are automatically generated.    
Moreover, a new RESP fitting procedure is proposed allowing to get highly reproducible 'RESP'    
and 'ESP' charges whatever the QM software is and whatever the starting Cartesian    
coordinates are. R.E.D. makes the development of the 'RESP' and 'ESP' charges a  
straightforward, simple and highly reliable procedure. A graphical user-friendly interface, X  
R.E.D., has been also developed to execute R.E.D. and modify R.E.D. variables.   
    
R.E.D. and X R.E.D. use is described in a downloadable manual. Program R.E.D.  has been 
written with the "Perl" programming language and program X R.E.D. with the "tcl/tk"  
programming language, making R.E.D. and X R.E.D. highly flexible and portable. These two  
programs have been tested on PC-LINUX and SGI-IRIX workstations and should work on other  
UNIX platforms.     
    
R.E.D. and X R.E.D. are "free" (i.e. provided at no cost) for all academic users after signing a    
license.    
    
Best regards, Francois    
 
 
F.-Y. Dupradeau 
 -- 
The Scripps Research Institute, San Diego, CA 
Faculte de Pharmacie, UPJV, Amiens, France 
 -- 
http://www.u-picardie.fr/labo/lbpd/fyd.htm