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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