Conformer Creator

OneAngstrom

Updated: June 28, 2022


Latest versions

2.0.1 for SAMSON 2022 R2

2.0.1 for SAMSON 2022 R2

2.0.1 for SAMSON 2022 R2

820
94
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$51.51 / mo

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$153.79 / year
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$515.06 / year
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Conformer Creator

OneAngstrom

Updated: June 28, 2022


Latest versions

2.0.1 for SAMSON 2022 R2

2.0.1 for SAMSON 2022 R2

2.0.1 for SAMSON 2022 R2

820
94
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.
Conformer Creator is an extension for SAMSON,
the integrated platform for molecular design.

To use Conformer Creator:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to add the extension to your account


When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.