Subject: Re: CCL:What software will work?

From: "Joerg K. Wegner" <wegnerj/at/informatik.uni-tuebingen.de>
Date: Tue, 30 Nov 2004 11:23:55 +0100

Dear Dr. Boyd,

what's with OEChem from EyesOpen?

Kind regards, Joerg Kurt Wegner

> CCLers,
> 
> We are seeking recommendations on software that can do ALL the following:
> 
> * run Monte Carlo conformational searches on organic molecules with
> 200-300 atoms.
> * use the MMFF force field.
> * select which torsional angles are free to rotate and set their step size.
> * fix some torsional angles.
> * analyze the conformers produced, such as exporting the resulting
> torsional angles and energies to a spreadsheet.
> 
> We have tried SYBYL, MacroModel, Spartan, Cerius2, Quanta, and InsightII. 
> In each case, the software was unable to provide a solution.
> 
> Suggestions?
> 
> Thankful for your giving recommendations,
> Don
> 
> Donald B. Boyd, Ph.D.
> Department of Chemistry
> Indiana University-Purdue University at Indianapolis
> E-mail boyd/at/chem.iupui.edu
> 
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-- 
Dipl. Chem. Joerg K. Wegner
Center of Bioinformatics Tuebingen (ZBIT)
Department of Computer Architecture
Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071 29 78970
Fax: (+49/0) 7071 29 5091
E-Mail: mailto:wegnerj/at/informatik.uni-tuebingen.de
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