Re: CCL:What software will work?



 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
 WWW:    http://www-ra.informatik.uni-tuebingen.de
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