Subject: What software will work?

From: boyd(at)chem.iupui.edu
Date: Wed, 24 Nov 2004 10:12:33 -0600 (CST)

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