Re: CCL:What software will work?
- From: "Joerg K. Wegner"
<wegnerj/at/informatik.uni-tuebingen.de>
- Organization: Department of Computer Architecture
- Subject: Re: CCL:What software will work?
- 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
WWW: http://www-ra.informatik.uni-tuebingen.de
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