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Conformer Creator

Publisher: OneAngstrom

Updated: September 04, 2019


Latest versions

Windows: 0.8.2 on SAMSON 0.8.5

Linux: 0.8.2 on SAMSON 0.8.5

Mac: 0.8.2 on SAMSON 0.8.5

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Monthly plans

Academic
14,90 € / mo
Commercial
37,90 € / mo

Yearly plans

Academic
149,00 € / year
Commercial
379,00 € / year

Conformer Creator

Publisher: OneAngstrom

Updated: September 04, 2019


Latest versions:

- Windows: 0.8.2 on SAMSON 0.8.5

- Linux: 0.8.2 on SAMSON 0.8.5

- Mac: 0.8.2 on SAMSON 0.8.5

Compute low-energy conformers of small molecules.

The Conformer Creator makes it possible to determine low-energy conformers of small molecules. Energies are evaluated with the Universal Force Field.

Usage

  1. Select the small molecule for which you want to apply conformers. Press the 'Set molecule' button. This applies the Universal Force Field (UFF) to the molecule.
  2. Check the box to use existing bonds for initializing UFF, or uncheck it if you'd like UFF to determine the bonds by itself.
  3. (Optional). If necessary, use UFF's property window to modify bond orders.
  4. Choose the number of sampled angles per torsion, as well as the maximum number of conformers to create.
  5. Select the Use Editor (Home / Use, shortcut U) and click on torsions to make them active (green) or inactive (red). Inactive torsions are not sampled, which speeds up conformer creation.
  6. Press the 'Create conformers' button. Conformers are saved in a folder in the document as conformations. Double-click a conformation to restore it.
  7. (Optional). Right click the Conformers folder or individual conformations and select 'Create structural models from conformations' in order to create molecules.