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MedeA 2.10 released

  • Katherine Hollingsworth
  • May 3, 2012
  • 1 min read

MedeA 2.10 focuses on polymer and general organic simulation capabilities. This release is intended for customers wishing to explore the latest in polymer simulation capabilities.

Polymers:

  • Intuitive PolymerBuilder for the creation of any desired polymer.

  • Extensive and extensible repeat unit library that includes 125 standard repeat units.

  • Interactive arbitrary repeat unit construction and definition.

  • Amorphous Materials Builder to create polymeric and general amorphous condensed systems for atomistic simulation.

Property Calculation Enhancements:

  • Easily construct amorphous materials models within flowcharts.

  • Calculate mechanical properties for amorphous systems, including:

  • Hill-Walpole bounds analysis,

  • Automated management of calculation sets needed to produce statistically meaningful results.

  • Construction and employment of arbitrary structure sets for use with and within flowcharts.

  • Sorption isotherm calculations are readily automated using flowcharts.

  • New random substitution, deletion, and forcefield type assignment stages.

  • Additional property variables for flowcharts.

Additional Enhancements:

  • Handling of subsets for diffusion calculations improvements.

  • Enhanced thermal conductivity unit handling.

  • Multiple graphing enhancements and upgrades for easy export of data and graphical images.

  • Import/export enhancements for non-periodic systems.

  • Updates for VASP GW and electronic analysis.

  • Rahman's argon forcefield has been added to the MedeA environment forcefield set.

With the pending distribution of new VASP potentials, an upcoming release of MedeA will represent a broad suite of updates of interest to all users. Please note that this release introduces significant changes to the TaskServer and requires the upgrade of all TaskServer implementations.

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