MedeA Conformers Search

When dealing with organic molecules of medium to large size, molecular properties are conformation dependent. MedeA®[1] Conformers Search systematically builds all conformers, or a representative set of conformers for your molecules.

MedeA Conformers Search is part of the standard MedeA Environment. It comes with a pre-optimized set of search parameters and algorithms, while also allowing custom search protocols. MedeA Conformer Search deploys the versatile UFF94 forcefield and is thus applicable to a wide variety of molecules. The integration with MedeA structure lists and flowcharts allows for seamless processing and computations using any of MedeA’s compute engines or property modules.

Key Benefits

  • Straightforward generation of molecular conformers
  • Integration with other MedeA modules
  • Conformer structure list storage for use with MedeA HT-Launchpad
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MedeA Conformers Search Settings panel

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MedeA Conformer Search Results panel

Required Modules

  • MedeA Environment

‘A simple and efficent module, beautifully integrated!’

Recommended Modules

  • MedeA HT-Launchpad
  • MedeA LAMMPS
  • MedeA VASP
  • MedeA MOPAC
  • MedeA GAUSSIAN GUI

Find Out More

Learn more about MedeA features and capabilities: Databases, Builders, Compute Engines, Forcefields, Property Modules, Analysis Tools, and High-Throughput.

Watch our Upcoming and Recorded Materials Design webinars on MedeA for related topics in computational materials simulation design and materials engineering.

[1]MedeA and Materials Design are registered trademarks of Materials Design, Inc.
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